From 5ab282cbc47bdd3a0b6d4dd8282bd9d4692d999f Mon Sep 17 00:00:00 2001
From: Xiaoyang Zhang <tsfxwbbzxy@163.com>
Date: Thu, 24 Sep 2026 12:54:51 +0800
Subject: [PATCH 1/2] docs: fix two @file tags that name a different file

Doxygen's @file takes the name of the file it documents. These two
name a file that does not exist, so Doxygen attributes the block to the
wrong (or to no) file:

  source_base/ndarray.h                  said NDArray.h
  source_lcao/module_rt/band_energy.h    said bandenegy.h (also a typo)

Found by tools/03_code_analysis/code_quality_score.py (rule
doc_file_mismatch). The scan also flagged
source_pw/module_pwdft/radial_proj.h (said radial_projection.h), but
#8007 has since moved that header to source_pw/module_proj/ with the
tag already corrected, so it is no longer part of this commit.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
---
 source/source_base/ndarray.h               | 2 +-
 source/source_lcao/module_rt/band_energy.h | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/source/source_base/ndarray.h b/source/source_base/ndarray.h
index 5f76fb9e282..b4da1feea52 100644
--- a/source/source_base/ndarray.h
+++ b/source/source_base/ndarray.h
@@ -1,5 +1,5 @@
 /**
- * @file NDArray.h
+ * @file ndarray.h
  * @author your name (you@domain.com)
  * @brief under the restriction of C++11, a simple alternative to std::vector<T> + std::mdspan. In source_base/module_container/ATen/tensor.h, tensor class provides a cross-device container, but std::string is not supported. Therefore, this class is to provide a general (but CPU-only) container for multi-dimensional data. It can easily convert to ontainer::Tensor.
  * @version 0.1
diff --git a/source/source_lcao/module_rt/band_energy.h b/source/source_lcao/module_rt/band_energy.h
index 107cd749e59..a2d4736824b 100644
--- a/source/source_lcao/module_rt/band_energy.h
+++ b/source/source_lcao/module_rt/band_energy.h
@@ -1,5 +1,5 @@
 /**
- * @file bandenegy.h
+ * @file band_energy.h
  * @brief compute band energy ekb
  *  This file originally belonged to file LCAO_evolve.cpp
  */

From 2ab39e71ed00ead25aef8e1c919ceb9e7cacc134 Mon Sep 17 00:00:00 2001
From: Xiaoyang Zhang <tsfxwbbzxy@163.com>
Date: Thu, 24 Sep 2026 13:07:23 +0800
Subject: [PATCH 2/2] style: convert leading tab indentation to spaces in 246
 source files

.editorconfig has required `indent_style = space` with `indent_size = 4`
for the whole repository, but 339 files under source/ still indent with
tabs. This converts the leading whitespace of 246 of them.

253 files were selected when this was prepared. Since then, develop has
deleted two of them and already converted five others, which leaves 246:

  - deleted: source_lcao/setup_dm.h (#8000),
    source_pw/module_stodft/hamilt_sdft_pw.cpp (#8012);
  - already converted: source_base/module_out/binstream.{h,cpp} (#8025),
    source_pw/module_stodft/sto_hamilt_pw.h (renamed from
    hamilt_sdft_pw.h in #8012), source_io/module_ctrl/ctrl_output_pw.h
    and source_pw/module_pwdft/op_pw_nl.cpp (#8043).

Files that develop moved are converted at their new path, e.g.
onsite_proj_tools_stress.cpp is now under source_pw/module_proj/
(#8007).

Scope. Three groups were deliberately left out:

  - 48 files touched by the pull requests open at the time of writing
    (#8000, #7924, #7906, #8005 and others), so this does not force a
    conflict on work in flight;
  - 5 vendored files: source_base/libm/ is ported from glibc-2.36 and
    carries its own LICENCE, and source_base/mcd.c is Softpixel
    MemCheckDeluxe under a BSD licence. Reformatting vendored sources
    makes future syncs with their upstream harder;
  - tabs that appear after the first non-blank character (alignment
    tabs, 1193 lines). Only leading indentation is converted.

Method and verification. `expand -i -t4`, which rewrites the initial
whitespace of a line and nothing else, followed by three checks:

  - `git diff -w --stat` is empty, so not one non-whitespace character
    changed anywhere in the diff;
  - of the 42 raw string literals in the changed files (222 lines, all
    in source_io/module_parameter/read_inp_out.cpp), none has a line
    that this commit touches. Leading whitespace inside `R"(...)"` is
    part of the string, so that was the one place a leading-whitespace
    rewrite could have changed behaviour;
  - no changed line follows a line ending in a backslash, so no
    backslash-continued string literal is affected either;
  - no file gained a CR.

Effect on tools/03_code_analysis/code_quality_score.py: average score
over source/ goes from 82.15 to 82.58 and the number of passing files
from 1560 to 1562.

Six files score 1 to 3 points lower, all through the `line_too_long`
rule, because the scorer counts a tab as a single character while it
renders as up to four columns. The lines were already over 120 columns
on screen; the tab was hiding it. One of them,
module_ri/exx_abfs_ctor_orbs.cpp, moves from 60 to 59 and so drops just
below the tool's pass line. Wrapping those lines would mean editing code
in a commit that is otherwise whitespace-only, so it is left for a
follow-up.

Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
---
 source/source_base/complexarray.h             |  192 +-
 source/source_base/complexmatrix.cpp          |  504 +--
 source/source_base/complexmatrix.h            |  136 +-
 source/source_base/container_operator.h       |   56 +-
 source/source_base/element_basis_index.cpp    |   48 +-
 source/source_base/element_basis_index.h      |   44 +-
 source/source_base/export.cpp                 |   22 +-
 source/source_base/export.h                   |   26 +-
 source/source_base/global_file.cpp            |   98 +-
 source/source_base/global_file.h              |   36 +-
 source/source_base/global_function.cpp        |   38 +-
 source/source_base/gram_schmidt_orth.h        |   24 +-
 source/source_base/gram_schmidt_orth_inl.h    |  142 +-
 source/source_base/inverse_matrix.cpp         |   78 +-
 source/source_base/inverse_matrix.h           |   32 +-
 .../source_base/kernels/cuda/sph_harm_gpu.cuh |  436 +-
 source/source_base/main.cpp                   |   48 +-
 source/source_base/math_integral.h            |   16 +-
 source/source_base/math_polyint.cpp           |   36 +-
 source/source_base/math_polyint.h             |   10 +-
 source/source_base/math_sphbes.cpp            |   96 +-
 source/source_base/math_sphbes.h              |   42 +-
 source/source_base/math_ylmreal.cpp           |  618 +--
 source/source_base/math_ylmreal.h             |  126 +-
 source/source_base/mathzone_add1.cpp          |  618 +--
 source/source_base/matrix.cpp                 |  450 +-
 source/source_base/matrix.h                   |   96 +-
 source/source_base/matrix_inl.h               |   50 +-
 source/source_base/matrix_wrapper.h           |   80 +-
 source/source_base/matrix_wrapper_tianhe2.h   |   48 +-
 source/source_base/mcd.h                      |  110 +-
 source/source_base/memory_recorder.cpp        |  734 ++--
 .../module_external/blacs_connector.h         |   32 +-
 .../module_external/blas_connector.h          |  346 +-
 .../module_external/blas_connector_base.cpp   |  110 +-
 .../module_external/blas_connector_matrix.cpp |  412 +-
 .../module_external/blas_connector_vector.cpp |  422 +-
 .../module_external/lapack_connector.h        |  222 +-
 .../module_external/scalapack_connector.h     |  890 ++--
 source/source_base/module_fft/fft_cpu.cpp     |    2 +-
 source/source_base/module_fft/fft_cpu.h       |    4 +-
 source/source_base/module_fft/fft_cuda.h      |    2 +-
 source/source_base/module_fft/fft_dsp.h       |    2 +-
 .../module_mixing/broyden_mixing.cpp          |   16 +-
 source/source_base/module_out/csr_reader.cpp  |   18 +-
 source/source_base/module_out/filename.cpp    |  122 +-
 source/source_base/module_out/filename.h      |   14 +-
 .../source_base/module_out/sparse_matrix.cpp  |    8 +-
 source/source_base/name_angular.h             |   16 +-
 source/source_base/output.cpp                 |   30 +-
 source/source_base/random.h                   |   72 +-
 source/source_base/realarray.cpp              |  164 +-
 source/source_base/sph_bessel_rec_d1.cpp      |  666 +--
 source/source_base/sph_bessel_rec_d2.cpp      |  702 +--
 source/source_base/sph_bessel_recursive.h     |   84 +-
 source/source_base/tool_check.cpp             |  122 +-
 source/source_base/tool_title.cpp             |   32 +-
 source/source_base/ylm.cpp                    | 3794 ++++++++---------
 source/source_base/ylm.h                      |  302 +-
 .../module_ao/elem_basis_idx_orb.cpp          |   48 +-
 .../module_ao/elem_basis_idx_orb.h            |    8 +-
 source/source_basis/module_ao/orb_atomic.h    |  184 +-
 .../source_basis/module_ao/orb_atomic_lm.cpp  | 1264 +++---
 source/source_basis/module_ao/orb_atomic_lm.h |  256 +-
 .../module_ao/orb_gaunt_table.cpp             |  614 +--
 .../source_basis/module_ao/orb_gaunt_table.h  |  230 +-
 .../source_basis/module_ao/orb_nonlocal.cpp   |   80 +-
 source/source_basis/module_ao/orb_nonlocal.h  |   54 +-
 .../module_ao/orb_nonlocal_lm.cpp             |  318 +-
 .../source_basis/module_ao/orb_nonlocal_lm.h  |  138 +-
 source/source_basis/module_ao/orb_read.h      |  154 +-
 .../module_ao/parallel_orbitals.h             |    4 +-
 .../module_nao/two_center_integrator.cpp      |   18 +-
 .../module_nao/two_center_integrator.h        |    4 +-
 source/source_basis/module_pw/pw_basis.cpp    |   38 +-
 source/source_basis/module_pw/pw_basis.h      |    8 +-
 source/source_basis/module_pw/pw_basis_big.h  |   66 +-
 .../source_basis/module_pw/pw_basis_k_big.h   |    4 +-
 source/source_basis/module_pw/pw_init.cpp     |   66 +-
 source/source_cell/cal_ux.cpp                 |   94 +-
 source/source_cell/cal_wfc.cpp                |   66 +-
 .../source_cell/module_symmetry/symm_rho.cpp  |  474 +-
 source/source_cell/read_pp_ucell.cpp          |   64 +-
 source/source_cell/unitcell.cpp               |    2 +-
 source/source_cell/unitcell.h                 |    4 +-
 source/source_estate/elecstate_pw_cal_tau.cpp |    4 +-
 .../source_estate/module_pot/pot_cosikr.cpp   |   62 +-
 source/source_estate/module_pot/pot_cosikr.h  |   18 +-
 source/source_estate/update_pot.cpp           |    4 +-
 source/source_estate/update_pot.h             |    4 +-
 source/source_hamilt/hamilt.h                 |   28 +-
 .../source_hamilt/module_ewald/h_ewald_pw.cpp |   96 +-
 .../source_hamilt/module_ewald/h_ewald_pw.h   |    4 +-
 .../source_hamilt/module_gint/gint_info.cpp   |    4 +-
 .../module_gint/phi_operator.hpp              |    4 +-
 .../module_hcontainer/output_hcontainer.h     |    6 +-
 .../module_surchem/h_corr_pw.cpp              |   22 +-
 .../module_surchem/sol_force.cpp              |   18 +-
 .../kernels/cuda/xc_functional_op.cu          |   12 +-
 .../kernels/rocm/xc_functional_op.hip.cu      |   12 +-
 .../module_xc/kernels/xc_functional_op.cpp    |   14 +-
 .../module_xc/libxc_mgga_wrap.cpp             |    2 +-
 .../source_hamilt/module_xc/xc_gga_corr.cpp   |    8 +-
 source/source_hamilt/operator.cpp             |   30 +-
 source/source_hamilt/operator.h               |    8 +-
 source/source_hsolver/hsolver_pw.cpp          |    4 +-
 source/source_hsolver/module_genelpa/pblas.h  |   18 +-
 .../source_hsolver/module_genelpa/scalapack.h |    4 +-
 source/source_io/module_bessel/bessel_basis.h |  330 +-
 .../module_bessel/numerical_descriptor.cpp    |  268 +-
 .../module_bessel/numerical_descriptor.h      |   32 +-
 .../source_io/module_chgpot/write_libxc_r.h   |   52 +-
 source/source_io/module_dos/cal_dos.cpp       |   66 +-
 source/source_io/module_dos/cal_dos.h         |   40 +-
 source/source_io/module_dos/cal_pdos_gamma.h  |   52 +-
 source/source_io/module_dos/cal_pdos_multik.h |   52 +-
 .../source_io/module_dos/write_dos_lcao.cpp   |  102 +-
 source/source_io/module_dos/write_dos_lcao.h  |   10 +-
 source/source_io/module_dos/write_dos_pw.cpp  |   88 +-
 source/source_io/module_dos/write_dos_pw.h    |   26 +-
 .../module_energy/nscf_fermi_surf.cpp         |  132 +-
 .../module_energy/write_eband_terms.hpp       |   66 +-
 .../source_io/module_energy/write_eig_occ.cpp |   94 +-
 .../source_io/module_energy/write_eig_occ.h   |   38 +-
 .../module_energy/write_proj_band_lcao.h      |    8 +-
 .../source_io/module_hs/output_mat_sparse.h   |    4 +-
 source/source_io/module_hs/write_hs.h         |   32 +-
 .../source_io/module_hs/write_hs_sparse.cpp   |   92 +-
 source/source_io/module_hs/write_vxc.hpp      |   16 +-
 source/source_io/module_hs/write_vxc_lip.hpp  |   50 +-
 source/source_io/module_ml/io_npz.cpp         |   12 +-
 source/source_io/module_mulliken/output_dmk.h |    6 +-
 .../module_mulliken/output_mulliken.cpp       |   48 +-
 source/source_io/module_output/cal_test.cpp   |  286 +-
 source/source_io/module_output/cal_test.h     |   96 +-
 source/source_io/module_output/output_log.cpp |   14 +-
 source/source_io/module_output/output_log.h   |    8 +-
 source/source_io/module_output/print_info.h   |    4 +-
 source/source_io/module_output/read_cube.cpp  |    4 +-
 .../source_io/module_output/write_orb_info.h  |    2 +-
 source/source_io/module_parameter/parameter.h |    8 +-
 .../module_parameter/read_inp_out.cpp         |   94 +-
 .../source_io/module_parameter/read_input.cpp |   94 +-
 source/source_io/module_restart/restart.cpp   |   12 +-
 source/source_io/module_restart/restart.h     |   36 +-
 source/source_io/module_unk/berryphase.cpp    |   12 +-
 .../source_io/module_unk/unk_overlap_lcao.cpp |   96 +-
 source/source_io/module_wf/read_wf2rho_pw.cpp |   78 +-
 source/source_io/module_wf/read_wf2rho_pw.h   |   52 +-
 source/source_io/module_wf/read_wfc_nao.cpp   |   84 +-
 source/source_io/module_wf/read_wfc_nao.h     |    8 +-
 source/source_io/module_wf/read_wfc_pw.cpp    |   18 +-
 source/source_io/module_wf/read_wfc_pw.h      |   18 +-
 source/source_io/module_wf/write_wfc_nao.cpp  |   60 +-
 source/source_io/module_wf/write_wfc_nao.h    |   22 +-
 source/source_io/module_wf/write_wfc_pw.cpp   |   40 +-
 source/source_lcao/lcao_init_basis.cpp        |    2 +-
 source/source_lcao/lcao_set.cpp               |   90 +-
 source/source_lcao/lcao_set.h                 |   80 +-
 .../source_lcao/module_bse/molecular_lri.hpp  |    2 +-
 .../module_deltaspin/cal_mw_from_lambda.cpp   |    4 +-
 .../module_deltaspin/deltaspin_init.cpp       |   30 +-
 .../module_deltaspin/lambda_loop.cpp          |   16 +-
 .../module_deltaspin/spin_constrain.h         |   10 +-
 source/source_lcao/module_lr/lr_spectrum.cpp  |    8 +-
 .../module_operator_lcao/td_ekinetic_lcao.cpp |   10 +-
 source/source_lcao/module_ri/abfs.h           |    4 +-
 .../module_ri/abfs_construct_pca.cpp          |  116 +-
 .../module_ri/abfs_construct_pca.h            |    2 +-
 .../module_ri/abfs_vector3_order.h            |   86 +-
 .../module_ri/conv_coulomb_pot_k.cpp          |  274 +-
 .../module_ri/conv_coulomb_pot_k.h            |   66 +-
 .../module_ri/conv_coulomb_pot_k.hpp          |  100 +-
 source/source_lcao/module_ri/ewald_vq.h       |    2 +-
 source/source_lcao/module_ri/ewald_vq.hpp     |    8 +-
 source/source_lcao/module_ri/exx_abfs.h       |   14 +-
 .../module_ri/exx_abfs_ctor_orbs.cpp          |  744 ++--
 .../module_ri/exx_abfs_ctor_orbs.h            |  152 +-
 source/source_lcao/module_ri/exx_abfs_io.cpp  |  458 +-
 source/source_lcao/module_ri/exx_abfs_io.h    |   34 +-
 source/source_lcao/module_ri/exx_abfs_jle.cpp |   96 +-
 source/source_lcao/module_ri/exx_abfs_jle.h   |   16 +-
 source/source_lcao/module_ri/exx_lri.h        |  188 +-
 source/source_lcao/module_ri/exx_lri.hpp      | 1720 ++++----
 source/source_lcao/module_ri/exx_lri_detail.h |    6 +-
 .../source_lcao/module_ri/exx_lri_interface.h |    6 +-
 .../module_ri/exx_lri_interface.hpp           |   20 +-
 source/source_lcao/module_ri/exx_opt_orb.cpp  |  724 ++--
 source/source_lcao/module_ri/exx_opt_orb.h    |   78 +-
 .../module_ri/exx_opt_orb_print.cpp           |  388 +-
 source/source_lcao/module_ri/lri_cv.h         |  182 +-
 source/source_lcao/module_ri/lri_cv.hpp       |  616 +--
 source/source_lcao/module_ri/lri_cv_tools.hpp |  126 +-
 .../source_lcao/module_ri/matrix_orbs11.hpp   |  254 +-
 .../source_lcao/module_ri/matrix_orbs21.hpp   |  368 +-
 .../source_lcao/module_ri/matrix_orbs22.hpp   |  562 +--
 source/source_lcao/module_ri/mix_dmk_2d.h     |   52 +-
 source/source_lcao/module_ri/ri_2d_comm.cpp   |   80 +-
 source/source_lcao/module_ri/ri_2d_comm.h     |   40 +-
 source/source_lcao/module_ri/ri_2d_comm.hpp   |  176 +-
 source/source_lcao/module_ri/ri_util.h        |   62 +-
 source/source_lcao/module_ri/ri_util.hpp      |  168 +-
 source/source_lcao/module_ri/ri_util_bvk.h    |  108 +-
 .../module_ri/serialization_boost.h           |  130 +-
 .../module_ri/serialization_cereal.h          |   84 +-
 .../test_code/element_basis_index_test.cpp    |  128 +-
 .../test_code/element_basis_index_test.h      |   52 +-
 .../test_code/exx_abfs_ctor_orbs_test.h       |   44 +-
 .../module_ri/test_code/invmat_ri_test.h      |  244 +-
 .../test_code/make_gaunt_table_test.h         |   62 +-
 .../module_ri/test_code/scalapack_test.cpp    |  682 +--
 .../module_ri/test_code/test_function.h       |  100 +-
 source/source_lcao/pulay_fs_center2.cpp       |  216 +-
 source/source_lcao/rho_tau_lcao.cpp           |   18 +-
 source/source_lcao/rho_tau_lcao.h             |   18 +-
 source/source_lcao/setup_deepks.h             |   50 +-
 source/source_lcao/setup_exx.cpp              |   32 +-
 source/source_lcao/setup_exx.h                |   30 +-
 source/source_md/fire.cpp                     |    4 +-
 source/source_psi/psi_init_file.cpp           |   10 +-
 .../source_pw/module_ofdft/kedf_manager.cpp   |    2 +-
 source/source_pw/module_ofdft/kedf_ml.cpp     |    6 +-
 source/source_pw/module_ofdft/kedf_ml.h       |    2 +-
 source/source_pw/module_ofdft/ml_base.cpp     |    6 +-
 .../source_pw/module_ofdft/of_print_info.cpp  |   24 +-
 source/source_pw/module_ofdft/of_print_info.h |   14 +-
 .../module_proj/onsite_proj_tools_stress.cpp  |    8 +-
 .../module_pwdft/force_pw_onsite.cpp          |    6 +-
 .../source_pw/module_pwdft/force_pw_scc.cpp   |  204 +-
 .../module_pwdft/kernels/cuda/stress_op.cu    |    2 +-
 .../module_pwdft/kernels/stress_op.cpp        |   16 +-
 source/source_pw/module_pwdft/op_pw_proj.cpp  |   68 +-
 source/source_pw/module_pwdft/op_pw_proj.h    |    4 +-
 source/source_pw/module_pwdft/setup_pwrho.cpp |   20 +-
 source/source_pw/module_pwdft/setup_pwrho.h   |   18 +-
 source/source_pw/module_pwdft/setup_pwwfc.cpp |   10 +-
 source/source_pw/module_pwdft/setup_pwwfc.h   |    8 +-
 source/source_pw/module_pwdft/stress_ewa.cpp  |  262 +-
 source/source_pw/module_pwdft/stress_har.cpp  |  220 +-
 source/source_pw/module_pwdft/stress_kin.cpp  |   12 +-
 source/source_pw/module_pwdft/stress_mgga.cpp |   46 +-
 source/source_pw/module_pwdft/stress_nl.cpp   |   64 +-
 .../source_pw/module_pwdft/stress_onsite.cpp  |    4 +-
 source/source_pw/module_pwdft/stress_us.cpp   |    8 +-
 source/source_pw/module_stodft/sto_dos.cpp    |    8 +-
 source/source_relax/ions_move_basic.cpp       |    2 +-
 246 files changed, 16250 insertions(+), 16250 deletions(-)

diff --git a/source/source_base/complexarray.h b/source/source_base/complexarray.h
index 831f42ee02d..26ae234680c 100644
--- a/source/source_base/complexarray.h
+++ b/source/source_base/complexarray.h
@@ -14,94 +14,94 @@ namespace ModuleBase
 class ComplexArray
 {
 public:
-	std::complex<double> *ptr=nullptr; // data array
-	
-	ComplexArray(const int bnd1=0, const int bnd2=1, const int bnd3=1, const int bnd4=1);
-
-	~ComplexArray();
-
-	void freemem();
-
-	void create(const int bnd1=0, const int bnd2=1, const int bnd3=1, const int bnd4=1);
-
-	ComplexArray(const ComplexArray &cd);
-	ComplexArray(ComplexArray &&cd);
-
-	/****************************************************
- 	* OPERATOR FUNCTIONS
- 	***************************************************/
-	ComplexArray& operator=(ComplexArray &&cd);
-	ComplexArray &operator=(const ComplexArray &cd);
-	/// Assignment of scalar:  all entries set to c.
-	void operator=(std::complex <double> c);
-	/// Add two ComplexArray
-	ComplexArray operator+(const ComplexArray &cd) const;
-	/// Accumulate sum of ComplexArray
-	void operator+=(const ComplexArray &cd);
-	/// Subtract two ComplexArray
-	ComplexArray operator-(const ComplexArray &cd) const;
-	/// Accumulate difference of arrays
-	void operator-=(const ComplexArray &cd);
-	/// Scale a ComplexArray by real r
-	ComplexArray operator*(const double r) const;
-	/// Scale a ComplexArray by a std::complex number c
-	ComplexArray operator*(const std::complex <double> c) const;
-	/// Scale a ComplexArray by real number in place
-	void operator*=(const double r);
-	/// Scale a ComplexArray by std::complex c in place
-	void operator*=(const std::complex <double> c);
-	/// accumulate pointwise multiply
-	void operator*=(const ComplexArray &cd);
-	/// Judge if two ComplexArray is equal
-	bool operator== (const ComplexArray &cd2)const;
-	/// Judge if two ComplexArray is not equal
-	bool operator!= (const ComplexArray &cd2)const;
-
-	/// overloaded subscript operator for non-const std::complex Array const reference return creates an lvakue
-	std::complex <double> &operator()
-		(const int ind1=0, const int ind2=0, const int ind3=0, const int ind4=0)
-		{
-			assert(ind1>=0);	assert(ind1<bound1);
-			assert(ind2>=0);	assert(ind2<bound2);
-			assert(ind3>=0);	assert(ind3<bound3);
-			assert(ind4>=0);	assert(ind4<bound4);
-			const int ind = ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4;
-			return ptr[ind];
-		};
-	//  std::complex < double> &operator()(int, int, int, int, int);
-	/// overloaded subscript operator for const std::complex Array const reference return creates an cvakue
-	const std::complex <double> &operator()
-		(const int ind1=0, const int ind2=0, const int ind3=0, const int ind4=0) const
-		{
-			assert(ind1>=0);	assert(ind1<bound1);
-			assert(ind2>=0);	assert(ind2<bound2);
-			assert(ind3>=0);	assert(ind3<bound3);
-			assert(ind4>=0);	assert(ind4<bound4);
-			const int ind = ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4;
-			return ptr[ind];
-		};
-	//  const std::complex < double> &operator()(int, int, int, int, int)const;
-
-	/****************************************************
- 	* MEMBER FUNCTIONS
- 	***************************************************/
-	/// set all elements to be {0.0,0.0}
-	void zero_out(void);
-
-	/// Negates all the entries in the array
-	void negate(void);
-
-	/// set all elements to a random number whose real/image is between [-0.5,0.5).
-	void randomize(void);
-	int getBound1()const{ return bound1; }
-	int getBound2()const{ return bound2; }
-	int getBound3()const{ return bound3; }
-	int getBound4()const{ return bound4; }
-	int getSize()const{ return bound1*bound2*bound3*bound4; }
+    std::complex<double> *ptr=nullptr; // data array
+    
+    ComplexArray(const int bnd1=0, const int bnd2=1, const int bnd3=1, const int bnd4=1);
+
+    ~ComplexArray();
+
+    void freemem();
+
+    void create(const int bnd1=0, const int bnd2=1, const int bnd3=1, const int bnd4=1);
+
+    ComplexArray(const ComplexArray &cd);
+    ComplexArray(ComplexArray &&cd);
+
+    /****************************************************
+    * OPERATOR FUNCTIONS
+    ***************************************************/
+    ComplexArray& operator=(ComplexArray &&cd);
+    ComplexArray &operator=(const ComplexArray &cd);
+    /// Assignment of scalar:  all entries set to c.
+    void operator=(std::complex <double> c);
+    /// Add two ComplexArray
+    ComplexArray operator+(const ComplexArray &cd) const;
+    /// Accumulate sum of ComplexArray
+    void operator+=(const ComplexArray &cd);
+    /// Subtract two ComplexArray
+    ComplexArray operator-(const ComplexArray &cd) const;
+    /// Accumulate difference of arrays
+    void operator-=(const ComplexArray &cd);
+    /// Scale a ComplexArray by real r
+    ComplexArray operator*(const double r) const;
+    /// Scale a ComplexArray by a std::complex number c
+    ComplexArray operator*(const std::complex <double> c) const;
+    /// Scale a ComplexArray by real number in place
+    void operator*=(const double r);
+    /// Scale a ComplexArray by std::complex c in place
+    void operator*=(const std::complex <double> c);
+    /// accumulate pointwise multiply
+    void operator*=(const ComplexArray &cd);
+    /// Judge if two ComplexArray is equal
+    bool operator== (const ComplexArray &cd2)const;
+    /// Judge if two ComplexArray is not equal
+    bool operator!= (const ComplexArray &cd2)const;
+
+    /// overloaded subscript operator for non-const std::complex Array const reference return creates an lvakue
+    std::complex <double> &operator()
+        (const int ind1=0, const int ind2=0, const int ind3=0, const int ind4=0)
+        {
+            assert(ind1>=0);	assert(ind1<bound1);
+            assert(ind2>=0);	assert(ind2<bound2);
+            assert(ind3>=0);	assert(ind3<bound3);
+            assert(ind4>=0);	assert(ind4<bound4);
+            const int ind = ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4;
+            return ptr[ind];
+        };
+    //  std::complex < double> &operator()(int, int, int, int, int);
+    /// overloaded subscript operator for const std::complex Array const reference return creates an cvakue
+    const std::complex <double> &operator()
+        (const int ind1=0, const int ind2=0, const int ind3=0, const int ind4=0) const
+        {
+            assert(ind1>=0);	assert(ind1<bound1);
+            assert(ind2>=0);	assert(ind2<bound2);
+            assert(ind3>=0);	assert(ind3<bound3);
+            assert(ind4>=0);	assert(ind4<bound4);
+            const int ind = ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4;
+            return ptr[ind];
+        };
+    //  const std::complex < double> &operator()(int, int, int, int, int)const;
+
+    /****************************************************
+    * MEMBER FUNCTIONS
+    ***************************************************/
+    /// set all elements to be {0.0,0.0}
+    void zero_out(void);
+
+    /// Negates all the entries in the array
+    void negate(void);
+
+    /// set all elements to a random number whose real/image is between [-0.5,0.5).
+    void randomize(void);
+    int getBound1()const{ return bound1; }
+    int getBound2()const{ return bound2; }
+    int getBound3()const{ return bound3; }
+    int getBound4()const{ return bound4; }
+    int getSize()const{ return bound1*bound2*bound3*bound4; }
 
 private:
-	int bound1, bound2, bound3, bound4;	
-	void init(const int size);
+    int bound1, bound2, bound3, bound4;	
+    void init(const int size);
 };
 /// Scale a ComplexArray cd by real r
 ComplexArray operator*(const double r, const ComplexArray &cd);
@@ -140,16 +140,16 @@ void point_mult(ComplexArray &a1, ComplexArray &in2, ComplexArray &out);
 template <class T>
 void zeros(std::complex <T> *u, int n)
 {
-	if (n == 0 || u == 0)
-	{
-		std::cout << "\n error in zeros(),n or u = 0";
-		return;
-	}
-
-	for (int i = 0;i < n;i++)
-	{
-		u[i] = std::complex <T> (0.0, 0.0);
-	}
+    if (n == 0 || u == 0)
+    {
+        std::cout << "\n error in zeros(),n or u = 0";
+        return;
+    }
+
+    for (int i = 0;i < n;i++)
+    {
+        u[i] = std::complex <T> (0.0, 0.0);
+    }
 }
 }
 
diff --git a/source/source_base/complexmatrix.cpp b/source/source_base/complexmatrix.cpp
index 217ebaf0dd7..6c07014ee50 100644
--- a/source/source_base/complexmatrix.cpp
+++ b/source/source_base/complexmatrix.cpp
@@ -14,268 +14,268 @@ namespace ModuleBase
 {
 // constructor with sizes
 ComplexMatrix::ComplexMatrix(const int nrows, const int ncols, const bool flag_zero)
-	:nr(nrows),
-	 nc(ncols),
-	 size(nrows*ncols),
-	 c(nullptr)
+    :nr(nrows),
+     nc(ncols),
+     size(nrows*ncols),
+     c(nullptr)
 {
-	if( size )
-	{
-		c = new std::complex<double>[size];
-		if(flag_zero)	zero_out();
-	}
+    if( size )
+    {
+        c = new std::complex<double>[size];
+        if(flag_zero)	zero_out();
+    }
 }
 
 // zero out the ComplexMatrix
 void ComplexMatrix::zero_out(void)
 {
-	for (int i=0; i<size; i++) c[i] = std::complex<double>(0.0,0.0);
+    for (int i=0; i<size; i++) c[i] = std::complex<double>(0.0,0.0);
 }
 
 /*
 void need_more_memory()
 {
-	std::cout << "\n Sorry to crash... but the running need more momory! Exit." << std::endl;
-	exit(0);
+    std::cout << "\n Sorry to crash... but the running need more momory! Exit." << std::endl;
+    exit(0);
 }
 */
 
 // Copy constructor
 ComplexMatrix::ComplexMatrix(const ComplexMatrix &m1)
-	:nr(m1.nr),
-	 nc(m1.nc),
-	 size(m1.size),
-	 c(nullptr)
+    :nr(m1.nr),
+     nc(m1.nc),
+     size(m1.size),
+     c(nullptr)
 {
-	if(size)
-	{
-		c = new std::complex<double>[size];
-		memcpy( c, m1.c, size*sizeof(std::complex<double>) );
-	}
+    if(size)
+    {
+        c = new std::complex<double>[size];
+        memcpy( c, m1.c, size*sizeof(std::complex<double>) );
+    }
 }
 
 // Peize Lin add 2016-08-05
 ComplexMatrix::ComplexMatrix( ComplexMatrix && m1 )
-	:nr(m1.nr),
-	 nc(m1.nc),
-	 size(m1.size),
-	 c(m1.c)
+    :nr(m1.nr),
+     nc(m1.nc),
+     size(m1.size),
+     c(m1.c)
 {
-	m1.nr = m1.nc = m1.size = 0;
-	m1.c = nullptr;
+    m1.nr = m1.nc = m1.size = 0;
+    m1.c = nullptr;
 }
 
 // Peize Lin add 2017-03-29
 ComplexMatrix::ComplexMatrix(const matrix &m)
-	:nr(m.nr),
-	 nc(m.nc),
-	 size(m.nr*m.nc),
-	 c(nullptr)
+    :nr(m.nr),
+     nc(m.nc),
+     size(m.nr*m.nc),
+     c(nullptr)
 {
-	if( size )
-	{
-		c = new std::complex<double>[size];
-		for( int i=0; i<size; ++i)
-		{
-			c[i] = m.c[i];
-		}
-	}
+    if( size )
+    {
+        c = new std::complex<double>[size];
+        for( int i=0; i<size; ++i)
+        {
+            c[i] = m.c[i];
+        }
+    }
 }
 
 // deconstructor
 ComplexMatrix::~ComplexMatrix()
 {
-	if(c)
-	{
-		delete[] c;
-		c = nullptr;
-	}
+    if(c)
+    {
+        delete[] c;
+        c = nullptr;
+    }
 }
 
 // reallocate memory for Complex Matrix
 void ComplexMatrix::create(const int nr_in, const int nc_in, const bool flag_zero)
 {
-	if( nr_in && nc_in )
-	{
-		if(c)
-		{
-			const int size_in=nr_in*nc_in;
-			if( size_in!=nr*nc )
-			{
-				delete[] c;
-				c = new std::complex<double>[size_in];
-			}
-		}
-		else
-		{
-			c = new std::complex<double>[nr_in * nc_in];
-		}
-
-		nr = nr_in;
-		nc = nc_in;
-		size = nr*nc;
-		if(flag_zero)	zero_out();
-	}
-	else
-	{
-		if(c)	delete[] c;
-		c = nullptr;
-		nr = nr_in;
-		nc = nc_in;
-		size = nr*nc;
-	}
+    if( nr_in && nc_in )
+    {
+        if(c)
+        {
+            const int size_in=nr_in*nc_in;
+            if( size_in!=nr*nc )
+            {
+                delete[] c;
+                c = new std::complex<double>[size_in];
+            }
+        }
+        else
+        {
+            c = new std::complex<double>[nr_in * nc_in];
+        }
+
+        nr = nr_in;
+        nc = nc_in;
+        size = nr*nc;
+        if(flag_zero)	zero_out();
+    }
+    else
+    {
+        if(c)	delete[] c;
+        c = nullptr;
+        nr = nr_in;
+        nc = nc_in;
+        size = nr*nc;
+    }
 }
 
 void ComplexMatrix::set_as_identity_matrix(void)
 {
-	for(int i=0; i<nr; i++)
-	{
-		for(int j=0; j<nc; j++)
-		{
-			if(i==j) c[nc * i + j] = std::complex<double>(1.0, 0.0);
-			else c[nc * i + j] = std::complex<double>(0.0, 0.0);
-		}
-	}
-	return;
+    for(int i=0; i<nr; i++)
+    {
+        for(int j=0; j<nc; j++)
+        {
+            if(i==j) c[nc * i + j] = std::complex<double>(1.0, 0.0);
+            else c[nc * i + j] = std::complex<double>(0.0, 0.0);
+        }
+    }
+    return;
 }
 
 // Adding matrices, as a friend
 ComplexMatrix operator+(const ComplexMatrix &m1, const ComplexMatrix &m2)
 {
-	assert(m1.nr == m2.nr);
-	assert(m2.nc == m2.nc);
-	
-	ComplexMatrix tm(m1);
-	tm+=m2;
-	return tm;
+    assert(m1.nr == m2.nr);
+    assert(m2.nc == m2.nc);
+    
+    ComplexMatrix tm(m1);
+    tm+=m2;
+    return tm;
 }
 
 // Subtracting matrices, as a friend
 ComplexMatrix operator-(const ComplexMatrix &m1, const ComplexMatrix &m2)
 {
-	assert(m1.nr == m2.nr);
-	assert(m2.nc == m2.nc);
-	
-	ComplexMatrix tm(m1);
-	tm-=m2;
-	return tm;
+    assert(m1.nr == m2.nr);
+    assert(m2.nc == m2.nc);
+    
+    ComplexMatrix tm(m1);
+    tm-=m2;
+    return tm;
 }
 
 // Multiplying matrices, as a friend
 // mprod = m1 * m2
 ComplexMatrix operator*(const ComplexMatrix &m1, const ComplexMatrix &m2)
 {
-	assert(m1.nc == m2.nr);
-	ComplexMatrix mprod(m1.nr, m2.nc);
+    assert(m1.nc == m2.nr);
+    ComplexMatrix mprod(m1.nr, m2.nc);
 
 // mohan add 2021-04-05
 #ifdef __NORMAL
-	std::complex<double> z;
-	for (int i = 0;i < m1.nr;i++)
-	{
-		for (int j = 0;j < m2.nc;j++)
-		{
-			z = std::complex<double>(0,0);
-			for (int k = 0;k < m1.nc;k++)
-			{
-				z += m1(i, k) * m2(k, j);
-			}
-			mprod(i, j) = z;
-		}
-	}
+    std::complex<double> z;
+    for (int i = 0;i < m1.nr;i++)
+    {
+        for (int j = 0;j < m2.nc;j++)
+        {
+            z = std::complex<double>(0,0);
+            for (int k = 0;k < m1.nc;k++)
+            {
+                z += m1(i, k) * m2(k, j);
+            }
+            mprod(i, j) = z;
+        }
+    }
 #else
-	// Peize Lin accelerate 2017-10-27
-	BlasConnector::gemm('N', 'N', m1.nr, m2.nc, m1.nc,
-		1, m1.c, m1.nc, m2.c, m2.nc,
-		0, mprod.c, mprod.nc);
+    // Peize Lin accelerate 2017-10-27
+    BlasConnector::gemm('N', 'N', m1.nr, m2.nc, m1.nc,
+        1, m1.c, m1.nc, m2.c, m2.nc,
+        0, mprod.c, mprod.nc);
 #endif
 
-	return mprod;
+    return mprod;
 }
 
 // Scale a ComplexMatrix
 ComplexMatrix operator*(const std::complex<double> &c,const ComplexMatrix &m)
 {
-	ComplexMatrix sm(m);
-	for (int i=0 ;i<m.size; i++) sm.c[i] *= c;
-	return sm;
+    ComplexMatrix sm(m);
+    for (int i=0 ;i<m.size; i++) sm.c[i] *= c;
+    return sm;
 }
 
 // ComplexMatrix scalar
 ComplexMatrix operator*(const ComplexMatrix &m,const std::complex<double> &c)
 {
-	ComplexMatrix sm(m);
-	for (int i = 0;i < m.size;i++) sm.c[i] *= c;
-	return sm;
+    ComplexMatrix sm(m);
+    for (int i = 0;i < m.size;i++) sm.c[i] *= c;
+    return sm;
 }
 
 ComplexMatrix operator*(const double &r,const ComplexMatrix &m)
 {
-	ComplexMatrix sm(m);
-	for(int i=0; i<m.size; i++) sm.c[i]*= r;
-	return sm;
+    ComplexMatrix sm(m);
+    for(int i=0; i<m.size; i++) sm.c[i]*= r;
+    return sm;
 }
 
 ComplexMatrix operator*(const ComplexMatrix &m,const double &r)
 {
-	ComplexMatrix sm(m);
-	for (int i=0; i<m.size; i++) sm.c[i] *= r;
-	return sm;
+    ComplexMatrix sm(m);
+    for (int i=0; i<m.size; i++) sm.c[i] *= r;
+    return sm;
 }
 
 ComplexMatrix& ComplexMatrix::operator=(const ComplexMatrix &m)
 {
-	this->create(m.nr, m.nc, false);
-	memcpy( c, m.c, size*sizeof(std::complex<double>) );
-	return *this;
+    this->create(m.nr, m.nc, false);
+    memcpy( c, m.c, size*sizeof(std::complex<double>) );
+    return *this;
 }
 
 // Peize Lin add 2016-08-05
 ComplexMatrix& ComplexMatrix::operator=( ComplexMatrix && m )
 {
-	nr = m.nr;		nc = m.nc;		size = m.size;
-	if(c)	delete[] c;		
-	c  = m.c;
-	m.nr = m.nc = m.size = 0;
-	m.c = nullptr;
-	return *this;
+    nr = m.nr;		nc = m.nc;		size = m.size;
+    if(c)	delete[] c;		
+    c  = m.c;
+    m.nr = m.nc = m.size = 0;
+    m.c = nullptr;
+    return *this;
 }
 
 ComplexMatrix& ComplexMatrix::operator*=(const std::complex<double> &s)
 {
-	for (int i = 0;i < this->size;i++) c[i] *= s;
-	return *this;
+    for (int i = 0;i < this->size;i++) c[i] *= s;
+    return *this;
 }
 
 // Accumulate to a ComplexMatrix in place
 ComplexMatrix& ComplexMatrix::operator+=(const ComplexMatrix &m)
 {
-	for(int i=0; i<size; i++) this->c[i] += m.c[i];
-	return *this;
+    for(int i=0; i<size; i++) this->c[i] += m.c[i];
+    return *this;
 }
 
 // decumulate to a ComplexMatrix in place
 ComplexMatrix& ComplexMatrix::operator-=(const ComplexMatrix &m)
 {
-	for(int i=0; i<size; i++) this->c[i] -= m.c[i];
-	return *this;
+    for(int i=0; i<size; i++) this->c[i] -= m.c[i];
+    return *this;
 }
 
 // Peize Lin add 2017-03-29
 matrix ComplexMatrix::real() const
 {
-	matrix m(nr,nc,false);
-	for( int i=0; i<this->size; ++i) m.c[i] = c[i].real();
-	return m;
+    matrix m(nr,nc,false);
+    for( int i=0; i<this->size; ++i) m.c[i] = c[i].real();
+    return m;
 }
 
 // Returns trace of ComplexMatrix
 std::complex<double> trace(const ComplexMatrix &m)
 {
-	std::complex<double> tr=std::complex<double>(0,0);
-	assert(m.nr == m.nc);
-	for (int i=0; i<m.nr; i++) tr += m(i, i);
-	return tr;
+    std::complex<double> tr=std::complex<double>(0,0);
+    assert(m.nr == m.nc);
+    for (int i=0; i<m.nr; i++) tr += m(i, i);
+    return tr;
 }
 
 // Do mout += s*min
@@ -283,13 +283,13 @@ void scale_accumulate(const std::complex<double> &s,
                       const ComplexMatrix &min,
                       ComplexMatrix &mout)
 {
-	assert(min.nr == mout.nr);
-	assert(min.nc == mout.nc);
-	for (int j=0; j<min.size; j++)
-	{
-		mout.c[j] += s * min.c[j];
-	}
-	return;
+    assert(min.nr == mout.nr);
+    assert(min.nc == mout.nc);
+    for (int j=0; j<min.size; j++)
+    {
+        mout.c[j] += s * min.c[j];
+    }
+    return;
 }
 
 // Do mout[i] += s*min[i]
@@ -298,12 +298,12 @@ void scale_accumulate(const int &nmat,
                       ComplexMatrix **min,
                       ComplexMatrix **mout)
 {
-	assert(nmat>=0);
-	for (int i=0; i<nmat; i++)
-	{
-		scale_accumulate(s, *min[i], *mout[i]);
-	}
-	return;
+    assert(nmat>=0);
+    for (int i=0; i<nmat; i++)
+    {
+        scale_accumulate(s, *min[i], *mout[i]);
+    }
+    return;
 }
 
 // Do mout = s1*m1 + s2*m2
@@ -313,16 +313,16 @@ void scaled_sum(const std::complex<double> &s1,
                 const ComplexMatrix &m2,
                 ComplexMatrix &mout)
 {
-	assert(m1.nr == m2.nr);
-	assert(m1.nr == mout.nr);
-	assert(m1.nc == m2.nc);
-	assert(m1.nc == mout.nc);
+    assert(m1.nr == m2.nr);
+    assert(m1.nr == mout.nr);
+    assert(m1.nc == m2.nc);
+    assert(m1.nc == mout.nc);
 
-	for(int i=0; i<m1.size; i++)
-	{
-		mout.c[i] = s1 * m1.c[i] + s2 * m2.c[i];
-	}
-	return;
+    for(int i=0; i<m1.size; i++)
+    {
+        mout.c[i] = s1 * m1.c[i] + s2 * m2.c[i];
+    }
+    return;
 }
 
 // Does mout[i] = s1*m1[i] + s2*m2[i]
@@ -333,125 +333,125 @@ void scaled_sum(const int &nmat,
                 ComplexMatrix **m2,
                 ComplexMatrix **mout)
 {
-	assert(nmat>0);
-	for(int i=0; i<nmat; i++)
-	{
-		scaled_sum(s1, *m1[i], s2, *m2[i], *mout[i]);
-	}
-	return;
+    assert(nmat>0);
+    for(int i=0; i<nmat; i++)
+    {
+        scaled_sum(s1, *m1[i], s2, *m2[i], *mout[i]);
+    }
+    return;
 }
 
 
 double abs2_row(const ComplexMatrix &m,const int ir)
 {
-	double r=0.0;
-	std::complex<double> z;
-	for(int ic=0;ic<m.nc;ic++)
-	{
-		z = m.c[ m.nc*ir + ic];
-		r += z.real()*z.real() + z.imag()*z.imag();
-	}
-	return r;
+    double r=0.0;
+    std::complex<double> z;
+    for(int ic=0;ic<m.nc;ic++)
+    {
+        z = m.c[ m.nc*ir + ic];
+        r += z.real()*z.real() + z.imag()*z.imag();
+    }
+    return r;
 }
 
 double abs2_column(const ComplexMatrix &m,const int ic)
 {
-	double r=0.0;
-	std::complex<double> z;
-	for(int ir=0;ir<m.nr;ir++)
-	{
-		z = m.c[ m.nc*ir + ic ];
-		r += z.real()*z.real() + z.imag()*z.imag();
-	}
-	return r;
+    double r=0.0;
+    std::complex<double> z;
+    for(int ir=0;ir<m.nr;ir++)
+    {
+        z = m.c[ m.nc*ir + ic ];
+        r += z.real()*z.real() + z.imag()*z.imag();
+    }
+    return r;
 }
 
 // returns absolute square magnitude of sum of all ComplexMatrix elements
 double abs2(const ComplexMatrix &m)
 {
-	double r=0.0;
-	std::complex<double> z;
+    double r=0.0;
+    std::complex<double> z;
 
-	for (int i = 0;i < m.size;i++)
-	{
-		z = m.c[i];
-		r += z.real() * z.real() + z.imag() * z.imag();
-	}
-	return r;
+    for (int i = 0;i < m.size;i++)
+    {
+        z = m.c[i];
+        r += z.real() * z.real() + z.imag() * z.imag();
+    }
+    return r;
 }
 
 // Same for an array of matrices
 double abs2(const int nmat, ComplexMatrix **m)
 {
-	double r = 0.0;
-	for (int i = 0;i < nmat;i++)
-	{
-		r += abs2(*m[i]);
-	}
-	return r;
+    double r = 0.0;
+    for (int i = 0;i < nmat;i++)
+    {
+        r += abs2(*m[i]);
+    }
+    return r;
 }
 
 ComplexMatrix transpose(const ComplexMatrix &m, const bool &conjugate)
 {
-	ComplexMatrix tm(m.nc, m.nr, false);
-	if(conjugate)
-		for (int i = 0;i < m.nr;i++)
-			for (int j = 0;j < m.nc;j++)
-				tm(j, i) = conj ( m(i, j) );
-	else
-		for (int i = 0;i < m.nr;i++)
-			for (int j = 0;j < m.nc;j++)
-				tm(j, i) = m(i, j);
-	return tm;
+    ComplexMatrix tm(m.nc, m.nr, false);
+    if(conjugate)
+        for (int i = 0;i < m.nr;i++)
+            for (int j = 0;j < m.nc;j++)
+                tm(j, i) = conj ( m(i, j) );
+    else
+        for (int i = 0;i < m.nr;i++)
+            for (int j = 0;j < m.nc;j++)
+                tm(j, i) = m(i, j);
+    return tm;
 }
 
 ComplexMatrix conj(const ComplexMatrix &m)
 {
-	ComplexMatrix cm( m.nr, m.nc, false );
-	for(int i=0; i!=m.size; ++i)
-		cm.c[i] = conj(m.c[i]);
-	return cm;
+    ComplexMatrix cm( m.nr, m.nc, false );
+    for(int i=0; i!=m.size; ++i)
+        cm.c[i] = conj(m.c[i]);
+    return cm;
 }
 
 // Peize Lin add 2021.09.08
 std::ostream & ComplexMatrix::print( std::ostream & os, const double threshold_abs, const double threshold_imag ) const
 {
-	for( int ir=0; ir!=this->nr; ++ir )
-	{
-		for( int ic=0; ic!=this->nc; ++ic )
-		{
-			const std::complex<double> & data = (*this)(ir,ic);
-			if(std::abs(data)>threshold_abs)
-			{
-				if(std::abs(std::imag(data))>threshold_imag)
-					os<<data<<"\t";
-				else
-					os<<std::real(data)<<"\t";
-			}
-			else
-			{
-				os<<0<<"\t";
-			}
-		}
-		os<<std::endl;
-	}	
-	return os;
+    for( int ir=0; ir!=this->nr; ++ir )
+    {
+        for( int ic=0; ic!=this->nc; ++ic )
+        {
+            const std::complex<double> & data = (*this)(ir,ic);
+            if(std::abs(data)>threshold_abs)
+            {
+                if(std::abs(std::imag(data))>threshold_imag)
+                    os<<data<<"\t";
+                else
+                    os<<std::real(data)<<"\t";
+            }
+            else
+            {
+                os<<0<<"\t";
+            }
+        }
+        os<<std::endl;
+    }	
+    return os;
 }
 
 bool ComplexMatrix::checkreal(void) const
 {
-	const double tiny = 1e-12;
-	for(int i=0;i<this->nr;i++)
-	{
-		for(int j=0;j<this->nc;j++)
-		{
-			if(std::imag((*this)(i,j)) > tiny)
-			{
-				return 0;
-			}
-		}
-	}
-	return 1;
+    const double tiny = 1e-12;
+    for(int i=0;i<this->nr;i++)
+    {
+        for(int j=0;j<this->nc;j++)
+        {
+            if(std::imag((*this)(i,j)) > tiny)
+            {
+                return 0;
+            }
+        }
+    }
+    return 1;
 }
 
 }
\ No newline at end of file
diff --git a/source/source_base/complexmatrix.h b/source/source_base/complexmatrix.h
index df1585e4c18..9dc890198d3 100644
--- a/source/source_base/complexmatrix.h
+++ b/source/source_base/complexmatrix.h
@@ -14,56 +14,56 @@ class ComplexMatrix
 
 public:
 
-	int nr=0;
-	int nc=0;
-	int size=0;
-	std::complex<double> *c=nullptr;
-
-	ComplexMatrix(): nr(0), nc(0), size(0), c(nullptr){}
-	ComplexMatrix(const int nrows,const int ncols,const bool flag_zero=true);		// Peize Lin add flag_zero 2019-05-13
-	ComplexMatrix(const ComplexMatrix &m1);
-	ComplexMatrix(ComplexMatrix && m1);						// Peize Lin add 2016-08-05
-	explicit ComplexMatrix(const matrix &m);							// Peize Lin add 2017-03-29
-	~ComplexMatrix();
-	
-	void create(const int nrow,const int ncol,const bool flag_zero=true);		// Peize Lin add flag_zero 2019-05-13
-	ComplexMatrix& operator=(const ComplexMatrix &m);
-	ComplexMatrix& operator=(ComplexMatrix && m);			// Peize Lin add 2016-08-05
-
-	//============
-	// Operators
-	//============
-	std::complex<double> &operator()(const int ir,const int ic)
-	{
-		assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-		return c[ir*nc+ic];//mohan modify in-line 2007-10-1
-	}
-	const std::complex<double> &operator()(const int ir,const int ic)const
-	{
-		assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-		return c[ir*nc+ic];//mohan modify in-line 2007-10-13
-	}
-	
-	ComplexMatrix& operator*=(const std::complex<double> &s);
-	ComplexMatrix& operator+=(const ComplexMatrix &m);
-	ComplexMatrix& operator-=(const ComplexMatrix &m);
-	//return a matrix whose element is the real part of element of the ComplexMatrix.
-	matrix real() const;						// Peize Lin add 2017-03-29
-	
-	//==================
-	// member function:
-	//==================
-	//set all elements to be std::complex<double> {0.0,0.0}
-	void zero_out(void);
-	//set to be a unit matrix,
-	void set_as_identity_matrix(void);
-
-	std::ostream & print( std::ostream & os, const double threshold_abs=0.0, const double threshold_imag=0.0 ) const;		// Peize Lin add 2021.09.08
-
-	// check if all the elements are real
-	bool checkreal(void) const;
-
-	using type=std::complex<double>;					// Peiae Lin add 2022.08.08 for template
+    int nr=0;
+    int nc=0;
+    int size=0;
+    std::complex<double> *c=nullptr;
+
+    ComplexMatrix(): nr(0), nc(0), size(0), c(nullptr){}
+    ComplexMatrix(const int nrows,const int ncols,const bool flag_zero=true);		// Peize Lin add flag_zero 2019-05-13
+    ComplexMatrix(const ComplexMatrix &m1);
+    ComplexMatrix(ComplexMatrix && m1);						// Peize Lin add 2016-08-05
+    explicit ComplexMatrix(const matrix &m);							// Peize Lin add 2017-03-29
+    ~ComplexMatrix();
+    
+    void create(const int nrow,const int ncol,const bool flag_zero=true);		// Peize Lin add flag_zero 2019-05-13
+    ComplexMatrix& operator=(const ComplexMatrix &m);
+    ComplexMatrix& operator=(ComplexMatrix && m);			// Peize Lin add 2016-08-05
+
+    //============
+    // Operators
+    //============
+    std::complex<double> &operator()(const int ir,const int ic)
+    {
+        assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+        return c[ir*nc+ic];//mohan modify in-line 2007-10-1
+    }
+    const std::complex<double> &operator()(const int ir,const int ic)const
+    {
+        assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+        return c[ir*nc+ic];//mohan modify in-line 2007-10-13
+    }
+    
+    ComplexMatrix& operator*=(const std::complex<double> &s);
+    ComplexMatrix& operator+=(const ComplexMatrix &m);
+    ComplexMatrix& operator-=(const ComplexMatrix &m);
+    //return a matrix whose element is the real part of element of the ComplexMatrix.
+    matrix real() const;						// Peize Lin add 2017-03-29
+    
+    //==================
+    // member function:
+    //==================
+    //set all elements to be std::complex<double> {0.0,0.0}
+    void zero_out(void);
+    //set to be a unit matrix,
+    void set_as_identity_matrix(void);
+
+    std::ostream & print( std::ostream & os, const double threshold_abs=0.0, const double threshold_imag=0.0 ) const;		// Peize Lin add 2021.09.08
+
+    // check if all the elements are real
+    bool checkreal(void) const;
+
+    using type=std::complex<double>;					// Peiae Lin add 2022.08.08 for template
 };
 
 ComplexMatrix operator+(const ComplexMatrix &m1,  const ComplexMatrix &m2);
@@ -94,32 +94,32 @@ ComplexMatrix conj(const ComplexMatrix &m);						// Peize Lin add 2019-05-13
 
 //do mout += s*min
 void scale_accumulate(
-		const std::complex<double> &s, 
-		const ComplexMatrix &min, 
-		ComplexMatrix &mout);
+        const std::complex<double> &s, 
+        const ComplexMatrix &min, 
+        ComplexMatrix &mout);
 
 //do (*mout[i]) += s * (*min[i]); int i<nmat
 void scale_accumulate(
-		const int &nmat, 
-		const std::complex<double> &s, 
-		ComplexMatrix **min, 
-		ComplexMatrix **mout);
+        const int &nmat, 
+        const std::complex<double> &s, 
+        ComplexMatrix **min, 
+        ComplexMatrix **mout);
 
 // Do mout = s1*m1 + s2*m2
 void scaled_sum(
-		const std::complex<double> &s1, 
-		const ComplexMatrix &m1, 
-		const std::complex<double> &s2, 
-		const ComplexMatrix &m2, 
-		ComplexMatrix &mout);
+        const std::complex<double> &s1, 
+        const ComplexMatrix &m1, 
+        const std::complex<double> &s2, 
+        const ComplexMatrix &m2, 
+        ComplexMatrix &mout);
 
 // Do (*mout[i]) = s1 * (*m1[i]) + s2 * (*m2[i])
 void scaled_sum(
-		const int &nmat,
-		const std::complex<double> &s1, 
-		ComplexMatrix **m1, 
-		const std::complex<double> &s2,
-		ComplexMatrix **m2, 
-		ComplexMatrix **mout);
+        const int &nmat,
+        const std::complex<double> &s1, 
+        ComplexMatrix **m1, 
+        const std::complex<double> &s2,
+        ComplexMatrix **m2, 
+        ComplexMatrix **mout);
 }
 #endif
diff --git a/source/source_base/container_operator.h b/source/source_base/container_operator.h
index ec1f3fbc237..fb9fc16ed10 100644
--- a/source/source_base/container_operator.h
+++ b/source/source_base/container_operator.h
@@ -8,59 +8,59 @@
 template< typename T>
 std::vector<T> operator + ( const std::vector<T> & x1, const std::vector<T> & x2 )
 {
-	assert(x1.size()==x2.size());
-	std::vector<T> x;
-	for(std::size_t i=0; i!=x1.size(); ++i )
-		x.push_back(x1[i]+x2[i]);
-	return x;
+    assert(x1.size()==x2.size());
+    std::vector<T> x;
+    for(std::size_t i=0; i!=x1.size(); ++i )
+        x.push_back(x1[i]+x2[i]);
+    return x;
 }
 
 template< typename T>
 std::vector<T> operator - ( const std::vector<T> & x1, const std::vector<T> & x2 )
 {
-	assert(x1.size()==x2.size());
-	std::vector<T> x;
-	for(std::size_t i=0; i!=x1.size(); ++i )
-		x.push_back(x1[i]-x2[i]);
-	return x;
+    assert(x1.size()==x2.size());
+    std::vector<T> x;
+    for(std::size_t i=0; i!=x1.size(); ++i )
+        x.push_back(x1[i]-x2[i]);
+    return x;
 }
 
 template< typename T1, typename T2 >
 std::map<T1,T2> operator + ( const std::map<T1,T2> & x1, const std::map<T1,T2> & x2 )
 {
-	assert(x1.size()==x2.size());
-	std::map<T1,T2> x;
-	for( const auto &x1i : x1 )
-		x.insert(std::make_pair( x1i.first, x1i.second + x2.at(x1i.first) ));
-	return x;
+    assert(x1.size()==x2.size());
+    std::map<T1,T2> x;
+    for( const auto &x1i : x1 )
+        x.insert(std::make_pair( x1i.first, x1i.second + x2.at(x1i.first) ));
+    return x;
 }
 
 template< typename T1, typename T2 >
 std::map<T1,T2> operator - ( const std::map<T1,T2> & x1, const std::map<T1,T2> & x2 )
 {
-	assert(x1.size()==x2.size());
-	std::map<T1,T2> x;
-	for( const auto &x1i : x1 )
-		x.insert(std::make_pair( x1i.first, x1i.second - x2.at(x1i.first) ));
-	return x;
+    assert(x1.size()==x2.size());
+    std::map<T1,T2> x;
+    for( const auto &x1i : x1 )
+        x.insert(std::make_pair( x1i.first, x1i.second - x2.at(x1i.first) ));
+    return x;
 }
 
 template< typename T1, typename T2 >
 std::vector<T2> operator * ( const T1 & x1, const std::vector<T2> & x2 )
 {
-	std::vector<T2> x;
-	for(std::size_t i=0; i!=x2.size(); ++i )
-		x.push_back(x1*x2[i]);
-	return x;
+    std::vector<T2> x;
+    for(std::size_t i=0; i!=x2.size(); ++i )
+        x.push_back(x1*x2[i]);
+    return x;
 }
 
 template< typename T1, typename T21, typename T22 >
 std::map<T21,T22> operator * ( const T1 & x1, const std::map<T21,T22> & x2 )
 {
-	std::map<T21,T22> x;
-	for( const auto & x2i : x2 )
-		x.insert(std::make_pair( x2i.first, x1*x2i.second ));
-	return x;
+    std::map<T21,T22> x;
+    for( const auto & x2i : x2 )
+        x.insert(std::make_pair( x2i.first, x1*x2i.second ));
+    return x;
 }
 
 #endif	// CONTAINER_OPERATOR_H
diff --git a/source/source_base/element_basis_index.cpp b/source/source_base/element_basis_index.cpp
index 32eafd01e1d..46fe192c97f 100644
--- a/source/source_base/element_basis_index.cpp
+++ b/source/source_base/element_basis_index.cpp
@@ -11,30 +11,30 @@ namespace ModuleBase
 Element_Basis_Index::IndexLNM
 Element_Basis_Index::construct_index( const Range &range )
 {
-	IndexLNM index;
-	index.resize( range.size() );
-	for( std::size_t T=0; T!=range.size(); ++T )
-	{
-		std::size_t count=0;
-		index[T].resize( range[T].size() );
-		for( std::size_t L=0; L!=range[T].size(); ++L )
-		{
-			index[T][L].resize( range[T][L].N );
-			for( std::size_t N=0; N!=range[T][L].N; ++N )
-			{
-				index[T][L][N].resize( range[T][L].M );
-				for( std::size_t M=0; M!=range[T][L].M; ++M )
-				{
-					index[T][L][N][M] = count;
-					++count;
-				}
-			}
-			index[T][L].N = range[T][L].N;
-			index[T][L].M = range[T][L].M;
-		}
-		index[T].count_size = count;
-	}
-	return index;
+    IndexLNM index;
+    index.resize( range.size() );
+    for( std::size_t T=0; T!=range.size(); ++T )
+    {
+        std::size_t count=0;
+        index[T].resize( range[T].size() );
+        for( std::size_t L=0; L!=range[T].size(); ++L )
+        {
+            index[T][L].resize( range[T][L].N );
+            for( std::size_t N=0; N!=range[T][L].N; ++N )
+            {
+                index[T][L][N].resize( range[T][L].M );
+                for( std::size_t M=0; M!=range[T][L].M; ++M )
+                {
+                    index[T][L][N][M] = count;
+                    ++count;
+                }
+            }
+            index[T][L].N = range[T][L].N;
+            index[T][L].M = range[T][L].M;
+        }
+        index[T].count_size = count;
+    }
+    return index;
 }
 
 }
\ No newline at end of file
diff --git a/source/source_base/element_basis_index.h b/source/source_base/element_basis_index.h
index bb81ebf40e9..22bfd2c7f0a 100644
--- a/source/source_base/element_basis_index.h
+++ b/source/source_base/element_basis_index.h
@@ -16,32 +16,32 @@ namespace Element_Basis_Index
 {
   //private:
 
-	struct NM
-	{
-		public:
-		std::size_t N;
-		std::size_t M;
-	};
-
-	class Index_TL: public std::vector<std::vector<std::size_t>>
-	{
-		public:
-		std::size_t N;
-		std::size_t M;
-	};
-
-	class Index_T: public std::vector<Index_TL>
-	{
-		public:
-		std::size_t count_size;
-	};
+    struct NM
+    {
+        public:
+        std::size_t N;
+        std::size_t M;
+    };
+
+    class Index_TL: public std::vector<std::vector<std::size_t>>
+    {
+        public:
+        std::size_t N;
+        std::size_t M;
+    };
+
+    class Index_T: public std::vector<Index_TL>
+    {
+        public:
+        std::size_t count_size;
+    };
 
   //public:
 
-	typedef std::vector<std::vector<NM>> Range; 						// range[T][L]
-	typedef std::vector<Index_T> IndexLNM;								// index[T][L][N][M]
+    typedef std::vector<std::vector<NM>> Range; 						// range[T][L]
+    typedef std::vector<Index_T> IndexLNM;								// index[T][L][N][M]
 
-	extern IndexLNM construct_index( const Range &range );
+    extern IndexLNM construct_index( const Range &range );
 }
 
 }
diff --git a/source/source_base/export.cpp b/source/source_base/export.cpp
index 413673a8495..947f12ffb91 100644
--- a/source/source_base/export.cpp
+++ b/source/source_base/export.cpp
@@ -13,20 +13,20 @@
 /*
 void ModuleBase::IF_MATCH(const std::string &name,const std::string &name2)
 {
-	if(name!=name2)
-	{
-		if(GlobalV::MY_RANK == 0)
-		{
-			std::cout<<"\n Can not match : "<<name<<"  "<<name2<<std::endl;
-		}
+    if(name!=name2)
+    {
+        if(GlobalV::MY_RANK == 0)
+        {
+            std::cout<<"\n Can not match : "<<name<<"  "<<name2<<std::endl;
+        }
 #ifdef __MPI
-		MPI_Finalize();
+        MPI_Finalize();
 #endif
-		exit(0);
-	}
-	
+        exit(0);
+    }
+    
 //	std::cout<<std::setw(12)<<name<<std::endl;
-	return;
+    return;
 }*/
 
 
diff --git a/source/source_base/export.h b/source/source_base/export.h
index dd97659fee0..263c74fc767 100644
--- a/source/source_base/export.h
+++ b/source/source_base/export.h
@@ -21,8 +21,8 @@
 template <class T>
 void ModuleBase::GlobalFunc::AUTO_SET(std::ofstream &ofs,const std::string &name,const T &a)
 {
-	ofs<<" AUTO_SET "<<name<<" : "<<a << std::endl;
-	return;
+    ofs<<" AUTO_SET "<<name<<" : "<<a << std::endl;
+    return;
 }
 
 //===================
@@ -32,19 +32,19 @@ void ModuleBase::GlobalFunc::AUTO_SET(std::ofstream &ofs,const std::string &name
 template <class T>
 void IF_MATCH(const T &a,const T &b)
 {
-	if(a!=b)
-	{
-		if(GlobalV::MY_RANK == 0)
-		{
-			std::cout<<"\n Can not match : "<<a<<"  "<<b<<std::endl;
-		}
+    if(a!=b)
+    {
+        if(GlobalV::MY_RANK == 0)
+        {
+            std::cout<<"\n Can not match : "<<a<<"  "<<b<<std::endl;
+        }
 #ifdef __MPI
-		MPI_Finalize();
+        MPI_Finalize();
 #endif
-		exit(0);
-	}
-	//std::cout<<std::setw(12)<<a<<std::endl;
-	return;
+        exit(0);
+    }
+    //std::cout<<std::setw(12)<<a<<std::endl;
+    return;
 }
 
 void IF_MATCH(const std::string &name,const std::string &name2);
diff --git a/source/source_base/global_file.cpp b/source/source_base/global_file.cpp
index 28c7bd9945d..76a16036be7 100644
--- a/source/source_base/global_file.cpp
+++ b/source/source_base/global_file.cpp
@@ -23,7 +23,7 @@ namespace ModuleBase
 {
 void ModuleBase::Global_File::make_dir_out(
     const std::string &suffix,
-	const std::string &calculation,
+    const std::string &calculation,
     const bool &out_dir,
     const bool &out_wfc_dir,
     const int rank,
@@ -48,40 +48,40 @@ void ModuleBase::Global_File::make_dir_out(
     MPI_Barrier(MPI_COMM_WORLD);
 #endif
     int make_dir = 0;
-	// mohan update 2011-05-03
+    // mohan update 2011-05-03
 
-	int times = 0;
-	while(times<GlobalV::NPROC)
-	{
-		if(rank==times)
-		{
+    int times = 0;
+    while(times<GlobalV::NPROC)
+    {
+        if(rank==times)
+        {
             int ret = ModuleBase::make_directory(global_out_dir);
-			if ( ret == 0 || errno == EEXIST )
-			{
-				std::cout << " MAKE THE DIR         : " << global_out_dir << std::endl;
-				make_dir = 1;
-			}
-			else
-			{
-				std::cout << " PROC " << rank << " Please delete the file named by OUT.suffix !!! " << std::endl;
-				make_dir = 0;
-			}
+            if ( ret == 0 || errno == EEXIST )
+            {
+                std::cout << " MAKE THE DIR         : " << global_out_dir << std::endl;
+                make_dir = 1;
+            }
+            else
+            {
+                std::cout << " PROC " << rank << " Please delete the file named by OUT.suffix !!! " << std::endl;
+                make_dir = 0;
+            }
         }
 #ifdef __MPI
         Parallel_Reduce::reduce_all(make_dir);
 #endif
-		if(make_dir>0) {break;
+        if(make_dir>0) {break;
 }
-		++times;
-	}
+        ++times;
+    }
 
 #ifdef __MPI
-	if(make_dir==0)
-	{
-		std::cout << " CAN NOT MAKE THE OUT DIR......." << std::endl;
-		ModuleBase::QUIT();
-	}
-	MPI_Barrier(MPI_COMM_WORLD);
+    if(make_dir==0)
+    {
+        std::cout << " CAN NOT MAKE THE OUT DIR......." << std::endl;
+        ModuleBase::QUIT();
+    }
+    MPI_Barrier(MPI_COMM_WORLD);
 #endif
 
     if(calculation == "md")
@@ -287,20 +287,20 @@ void ModuleBase::Global_File::make_dir_out(
     // mohan add 2010-09-12
     if(out_alllog)
     {
-	    open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
+        open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
         #if defined(__CUDA) || defined(__ROCM)
         open_log(GlobalV::ofs_device, "device" + std::to_string(rank) + ".log", calculation, restart, global_out_dir);
         #endif
     }
     else
     {
-	    if(rank==0)
-	    {
-		    open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
+        if(rank==0)
+        {
+            open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
             #if defined(__CUDA) || defined(__ROCM)
             open_log(GlobalV::ofs_device, "device.log", calculation, restart, global_out_dir);
             #endif
-	    }
+        }
     }
 
     if(rank==0)
@@ -350,10 +350,10 @@ void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn
 
 void ModuleBase::Global_File::close_log( std::ofstream &ofs,const std::string &fn)
 {
-	if(ofs)
-	{
-    	ofs.close();
-	}
+    if(ofs)
+    {
+        ofs.close();
+    }
     //ofs << "CLOSE "<<fn<<".log"<<" DONE."<<std::endl;
     return;
 }
@@ -369,27 +369,27 @@ void ModuleBase::Global_File::close_all_log(const int rank, const bool out_alllo
 // NAME : ofs_build
 //----------------------------------------------------------
 
-	// mohan update 2011-01-13
+    // mohan update 2011-01-13
     std::stringstream ss;
-	if(out_alllog)
-	{
-    	ss << "running_" << calculation << "_cpu" << rank << ".log";
-    	close_log(GlobalV::ofs_running,ss.str());
+    if(out_alllog)
+    {
+        ss << "running_" << calculation << "_cpu" << rank << ".log";
+        close_log(GlobalV::ofs_running,ss.str());
         #if defined(__CUDA) || defined(__ROCM)
         close_log(GlobalV::ofs_device, "device" + std::to_string(rank));
         #endif
-	}
-	else
-	{
-		if(rank==0)
-		{
-    		ss << "running_" << calculation << ".log";
-    		close_log(GlobalV::ofs_running,ss.str());
+    }
+    else
+    {
+        if(rank==0)
+        {
+            ss << "running_" << calculation << ".log";
+            close_log(GlobalV::ofs_running,ss.str());
             #if defined(__CUDA) || defined(__ROCM)
             close_log(GlobalV::ofs_device, "device");
             #endif
-		}
-	}
+        }
+    }
 
     if (rank==0)
     {
diff --git a/source/source_base/global_file.h b/source/source_base/global_file.h
index f0368b8560a..d051b5e81c4 100644
--- a/source/source_base/global_file.h
+++ b/source/source_base/global_file.h
@@ -19,27 +19,27 @@ namespace ModuleBase
 {
 namespace Global_File
 {
-	// called in input.cpp, after reading parameters.
-	void make_dir_out(const std::string &suffix,
-		const std::string &calculation,
+    // called in input.cpp, after reading parameters.
+    void make_dir_out(const std::string &suffix,
+        const std::string &calculation,
         const bool &out_dir,
-		const bool &out_wfc_dir,
-		const int rank,
+        const bool &out_wfc_dir,
+        const int rank,
         const bool &restart,
-		const bool out_alllog,
-		const std::string &global_out_dir,
-		const std::string &global_stru_dir,
-		const std::string &global_matrix_dir,
-		const std::string &global_wfc_dir,
-		const std::string &global_mlkedf_descriptor_dir,
-		const std::string &global_deepks_label_elec_dir,
-		const std::string &log_file,
-		const bool of_ml_gene_data,
-		const bool deepks_out_freq_elec);
+        const bool out_alllog,
+        const std::string &global_out_dir,
+        const std::string &global_stru_dir,
+        const std::string &global_matrix_dir,
+        const std::string &global_wfc_dir,
+        const std::string &global_mlkedf_descriptor_dir,
+        const std::string &global_deepks_label_elec_dir,
+        const std::string &log_file,
+        const bool of_ml_gene_data,
+        const bool deepks_out_freq_elec);
 
-	void make_dir_atom(const std::string &label, const std::string &global_out_dir);
-	void open_log ( std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart, const std::string &global_out_dir);
-	void close_log( std::ofstream &ofs, const std::string &fn);
+    void make_dir_atom(const std::string &label, const std::string &global_out_dir);
+    void open_log ( std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart, const std::string &global_out_dir);
+    void close_log( std::ofstream &ofs, const std::string &fn);
     void close_all_log(const int rank, const bool out_alllog = false, const std::string& calculation = "md");
 }
 }
diff --git a/source/source_base/global_function.cpp b/source/source_base/global_function.cpp
index 0806dcf5dc3..0cc07dd365a 100644
--- a/source/source_base/global_function.cpp
+++ b/source/source_base/global_function.cpp
@@ -161,15 +161,15 @@ bool SCAN_LINE_BEGIN(std::ifstream &ifs,
         std::istringstream iss(line);
         std::string SearchName;
         while (iss >> SearchName)
-		{
-			if (SearchName == TargetName)
-			{
-				find = true;
-				//std::cout << " search name = " << SearchName << std::endl;
-				return find;
-			}
-		}
-	}
+        {
+            if (SearchName == TargetName)
+            {
+                find = true;
+                //std::cout << " search name = " << SearchName << std::endl;
+                return find;
+            }
+        }
+    }
 
     if (!find && ifwarn)
     {
@@ -225,16 +225,16 @@ void OUT_TIME(const std::string &name, time_t &start, time_t &end)
     double mini = difftime(end, start) / 60.0;
     if (mini > 0.1)
     {
-	if(GlobalV::ofs_warning)
-	{
-        	GlobalV::ofs_warning << std::setprecision(2);
-        	GlobalV::ofs_warning << " -------------------------------------------------------" << std::endl;
-        	GlobalV::ofs_warning << " NAME < " << name << " > = " << std::endl;
-        	GlobalV::ofs_warning << " -> " << ctime(&start) << " -> " << ctime(&end);
-        	GlobalV::ofs_warning << " TIME = " << mini << " [Minutes]" << std::endl;
-        	GlobalV::ofs_warning << " -------------------------------------------------------" << std::endl;
-        	GlobalV::ofs_warning << std::setprecision(6);
-	}
+    if(GlobalV::ofs_warning)
+    {
+            GlobalV::ofs_warning << std::setprecision(2);
+            GlobalV::ofs_warning << " -------------------------------------------------------" << std::endl;
+            GlobalV::ofs_warning << " NAME < " << name << " > = " << std::endl;
+            GlobalV::ofs_warning << " -> " << ctime(&start) << " -> " << ctime(&end);
+            GlobalV::ofs_warning << " TIME = " << mini << " [Minutes]" << std::endl;
+            GlobalV::ofs_warning << " -------------------------------------------------------" << std::endl;
+            GlobalV::ofs_warning << std::setprecision(6);
+    }
     }
 }
 
diff --git a/source/source_base/gram_schmidt_orth.h b/source/source_base/gram_schmidt_orth.h
index 897e3c7a98d..bc69dfa6283 100644
--- a/source/source_base/gram_schmidt_orth.h
+++ b/source/source_base/gram_schmidt_orth.h
@@ -16,21 +16,21 @@ class Gram_Schmidt_Orth
 {
 public:
 
-	enum class Coordinate { Cartesian, Sphere };
-	
-	Gram_Schmidt_Orth( const std::vector<R_Type> &rab, const Coordinate &coordinate );
-	
-	std::vector<std::vector<Func_Type>> cal_orth( 
-		const std::vector<std::vector<Func_Type>> &func,
-		const Func_Type norm_threshold = std::numeric_limits<Func_Type>::min() );
-	
+    enum class Coordinate { Cartesian, Sphere };
+    
+    Gram_Schmidt_Orth( const std::vector<R_Type> &rab, const Coordinate &coordinate );
+    
+    std::vector<std::vector<Func_Type>> cal_orth( 
+        const std::vector<std::vector<Func_Type>> &func,
+        const Func_Type norm_threshold = std::numeric_limits<Func_Type>::min() );
+    
 private:
 
-	const Coordinate coordinate;
-	const std::vector<R_Type> &rab;
-	std::vector<R_Type> radial_2;	
+    const Coordinate coordinate;
+    const std::vector<R_Type> &rab;
+    std::vector<R_Type> radial_2;	
 
-	Func_Type cal_norm( const std::vector<Func_Type> &f );
+    Func_Type cal_norm( const std::vector<Func_Type> &f );
 
 };
 
diff --git a/source/source_base/gram_schmidt_orth_inl.h b/source/source_base/gram_schmidt_orth_inl.h
index 809f9fbb391..90eb08cb6e4 100644
--- a/source/source_base/gram_schmidt_orth_inl.h
+++ b/source/source_base/gram_schmidt_orth_inl.h
@@ -16,90 +16,90 @@ namespace ModuleBase
 
 template<typename Func_Type, typename R_Type>
 Gram_Schmidt_Orth<Func_Type,R_Type>::Gram_Schmidt_Orth( const std::vector<R_Type> &rab_in, const Coordinate &coordinate_in )
-	:rab(rab_in),
-	 coordinate(coordinate_in)
+    :rab(rab_in),
+     coordinate(coordinate_in)
 {	
-	if( Coordinate::Sphere == coordinate )
-	{
-		std::vector<R_Type> radial( rab.size() );
-		radial[0] = 0;
-		for( int ir=1; ir!=radial.size(); ++ir )
-			radial[ir] = radial[ir-1] + rab[ir-1];						
-		this->radial_2 = Mathzone::Pointwise_Product( radial, radial );
-	}
+    if( Coordinate::Sphere == coordinate )
+    {
+        std::vector<R_Type> radial( rab.size() );
+        radial[0] = 0;
+        for( int ir=1; ir!=radial.size(); ++ir )
+            radial[ir] = radial[ir-1] + rab[ir-1];						
+        this->radial_2 = Mathzone::Pointwise_Product( radial, radial );
+    }
 }
 
 template<typename Func_Type, typename R_Type>
 std::vector<std::vector<Func_Type>> Gram_Schmidt_Orth<Func_Type,R_Type>::cal_orth( 
-	const std::vector<std::vector<Func_Type>> &func,
-	const Func_Type norm_threshold )
+    const std::vector<std::vector<Func_Type>> &func,
+    const Func_Type norm_threshold )
 {
-	//	Schmidt: hn to en
-	//		e1 = h1 / ||h1||
-	//		gn = hn - \sum{i=1 to n-1}(hn,ei)ei
-	//		en = gn / ||gn||
-	
-	std::vector<std::vector<Func_Type>> func_new;
-	
-	for( size_t if1=0; if1!=func.size(); ++if1 )
-	{
-		//use CGS2 algorithm to do twice orthogonalization 
-		//DOI 10.1007/s00211-005-0615-4
-		std::vector<Func_Type> func_try = func[if1];
-		for(int niter=0;niter<3;niter++)
-		{
-			std::vector<Func_Type> func_tmp = func_try;
-			for( size_t if_minus=0; if_minus!=func_new.size(); ++if_minus )
-			{
-				// (hn,ei)
-				const std::vector<Func_Type> && mul_func = Mathzone::Pointwise_Product( func_tmp, func_new[if_minus] );
-				const Func_Type in_product = cal_norm(mul_func);
+    //	Schmidt: hn to en
+    //		e1 = h1 / ||h1||
+    //		gn = hn - \sum{i=1 to n-1}(hn,ei)ei
+    //		en = gn / ||gn||
+    
+    std::vector<std::vector<Func_Type>> func_new;
+    
+    for( size_t if1=0; if1!=func.size(); ++if1 )
+    {
+        //use CGS2 algorithm to do twice orthogonalization 
+        //DOI 10.1007/s00211-005-0615-4
+        std::vector<Func_Type> func_try = func[if1];
+        for(int niter=0;niter<3;niter++)
+        {
+            std::vector<Func_Type> func_tmp = func_try;
+            for( size_t if_minus=0; if_minus!=func_new.size(); ++if_minus )
+            {
+                // (hn,ei)
+                const std::vector<Func_Type> && mul_func = Mathzone::Pointwise_Product( func_tmp, func_new[if_minus] );
+                const Func_Type in_product = cal_norm(mul_func);
 
-				// hn - (hn,ei)ei
-				BlasConnector::axpy( mul_func.size(), -in_product, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_new[if_minus]), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_try), 1);
-			}
-		}
-		
-		// ||gn||
-		const std::vector<Func_Type> && func_2 = Mathzone::Pointwise_Product( func_try, func_try );
-		const Func_Type norm = sqrt(cal_norm(func_2));
-				
-		// en = gn / ||gn||
-		// if ||gn|| too small, filter out
-		if( norm >= norm_threshold )
-		{
-			BlasConnector::scal( func_try.size(), 1.0/norm, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_try), 1 );
-			func_new.push_back( func_try );
-		}
-	}
-	return func_new;
+                // hn - (hn,ei)ei
+                BlasConnector::axpy( mul_func.size(), -in_product, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_new[if_minus]), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_try), 1);
+            }
+        }
+        
+        // ||gn||
+        const std::vector<Func_Type> && func_2 = Mathzone::Pointwise_Product( func_try, func_try );
+        const Func_Type norm = sqrt(cal_norm(func_2));
+                
+        // en = gn / ||gn||
+        // if ||gn|| too small, filter out
+        if( norm >= norm_threshold )
+        {
+            BlasConnector::scal( func_try.size(), 1.0/norm, ModuleBase::GlobalFunc::VECTOR_TO_PTR(func_try), 1 );
+            func_new.push_back( func_try );
+        }
+    }
+    return func_new;
 }
 
 // cal ||f||
 template<typename Func_Type, typename R_Type>
 Func_Type Gram_Schmidt_Orth<Func_Type,R_Type>::cal_norm( const std::vector<Func_Type> &f )
 {
-	Func_Type norm = 0.0;
-	switch( this->coordinate )
-	{
-		case Coordinate::Cartesian:
-		{
-			Integral::Simpson_Integral( f.size(), ModuleBase::GlobalFunc::VECTOR_TO_PTR(f), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), norm);		
-			break;
-		}
-		case Coordinate::Sphere:	
-		{
-			const std::vector<Func_Type> &&tmp_func = Mathzone::Pointwise_Product( f, radial_2 );
-			Integral::Simpson_Integral( f.size(), ModuleBase::GlobalFunc::VECTOR_TO_PTR(tmp_func), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), norm);	
-			break;
-		}
-		default:
-		{
-			throw std::invalid_argument("coordinate must be Cartesian or Sphere "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
-			break;
-		}
-	}
-	return norm;
+    Func_Type norm = 0.0;
+    switch( this->coordinate )
+    {
+        case Coordinate::Cartesian:
+        {
+            Integral::Simpson_Integral( f.size(), ModuleBase::GlobalFunc::VECTOR_TO_PTR(f), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), norm);		
+            break;
+        }
+        case Coordinate::Sphere:	
+        {
+            const std::vector<Func_Type> &&tmp_func = Mathzone::Pointwise_Product( f, radial_2 );
+            Integral::Simpson_Integral( f.size(), ModuleBase::GlobalFunc::VECTOR_TO_PTR(tmp_func), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), norm);	
+            break;
+        }
+        default:
+        {
+            throw std::invalid_argument("coordinate must be Cartesian or Sphere "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
+            break;
+        }
+    }
+    return norm;
 }
 
 }
diff --git a/source/source_base/inverse_matrix.cpp b/source/source_base/inverse_matrix.cpp
index 66ced1c46e9..89916533778 100644
--- a/source/source_base/inverse_matrix.cpp
+++ b/source/source_base/inverse_matrix.cpp
@@ -9,68 +9,68 @@ namespace ModuleBase
 
 Inverse_Matrix_Complex::Inverse_Matrix_Complex()
 {
-	allocate=false;	
+    allocate=false;	
 }
 Inverse_Matrix_Complex::~Inverse_Matrix_Complex()
 {
-	if(allocate)
-	{
-		delete[] e; //mohan fix bug 2012-04-02
-		delete[] work2;
-		delete[] rwork;
-		allocate=false;
-	}	
+    if(allocate)
+    {
+        delete[] e; //mohan fix bug 2012-04-02
+        delete[] work2;
+        delete[] rwork;
+        allocate=false;
+    }	
 }
 
 void Inverse_Matrix_Complex::init(const int &dim_in)
 {
 //	GlobalV::ofs_running << " allocate=" << allocate << std::endl;
-	if(allocate)
-	{
-		delete[] e; //mohan fix bug 2012-04-02
-		delete[] work2;
-		delete[] rwork;
-		allocate=false;
-	}	
+    if(allocate)
+    {
+        delete[] e; //mohan fix bug 2012-04-02
+        delete[] work2;
+        delete[] rwork;
+        allocate=false;
+    }	
 
-	this->dim = dim_in;
+    this->dim = dim_in;
 
-	assert(dim>0);
-	this->e = new double[dim];
-	this->lwork = 2*dim;
+    assert(dim>0);
+    this->e = new double[dim];
+    this->lwork = 2*dim;
 
-	assert(lwork>0);
-	this->work2 = new std::complex<double>[lwork];
+    assert(lwork>0);
+    this->work2 = new std::complex<double>[lwork];
 
-	assert(3*dim-2>0);
-	this->rwork = new double[3*dim-2];
-	this->info = 0;
-	this->A.create(dim, dim);
-	this->EA.create(dim, dim);
+    assert(3*dim-2>0);
+    this->rwork = new double[3*dim-2];
+    this->info = 0;
+    this->A.create(dim, dim);
+    this->EA.create(dim, dim);
 
-	this->allocate = true;
+    this->allocate = true;
 
-	return;
+    return;
 }
 
 
 void Inverse_Matrix_Complex::using_zheev( const ModuleBase::ComplexMatrix &Sin, ModuleBase::ComplexMatrix &Sout)
 {
-	ModuleBase::timer::start("Inverse","using_zheev");
-	this->A = Sin;
+    ModuleBase::timer::start("Inverse","using_zheev");
+    this->A = Sin;
 
     LapackConnector::zheev('V', 'U', dim, this->A, dim, e, work2, lwork, rwork, &info);
-	
-	for(int i=0; i<dim; i++)
-	{
-		for(int j=0; j<dim; j++)
-		{
-			EA(i,j)= conj( this->A(j,i) ) / e[i] ;
-		}
-	}
+    
+    for(int i=0; i<dim; i++)
+    {
+        for(int j=0; j<dim; j++)
+        {
+            EA(i,j)= conj( this->A(j,i) ) / e[i] ;
+        }
+    }
 
     Sout = this->A * this->EA;
-	ModuleBase::timer::end("Inverse","using_zheev");
+    ModuleBase::timer::end("Inverse","using_zheev");
     return;
 }
 
diff --git a/source/source_base/inverse_matrix.h b/source/source_base/inverse_matrix.h
index bac2e5b979a..e9213ba9a34 100644
--- a/source/source_base/inverse_matrix.h
+++ b/source/source_base/inverse_matrix.h
@@ -8,26 +8,26 @@ namespace ModuleBase
 
 class Inverse_Matrix_Complex
 {
-	public:
+    public:
 
-	Inverse_Matrix_Complex();
-	~Inverse_Matrix_Complex();
-	
-	ModuleBase::ComplexMatrix A;
+    Inverse_Matrix_Complex();
+    ~Inverse_Matrix_Complex();
+    
+    ModuleBase::ComplexMatrix A;
 
-	void using_zheev(const ModuleBase::ComplexMatrix &in, ModuleBase::ComplexMatrix &out);
-	void init( const int &dim_in);
+    void using_zheev(const ModuleBase::ComplexMatrix &in, ModuleBase::ComplexMatrix &out);
+    void init( const int &dim_in);
 
-	private:
-	int dim=0;
-	double *e=nullptr;
-	int lwork=0;
-	std::complex<double> *work2=nullptr;
-	double* rwork=nullptr;
-	int info=0;
-	bool allocate=false; //mohan add 2012-04-02
+    private:
+    int dim=0;
+    double *e=nullptr;
+    int lwork=0;
+    std::complex<double> *work2=nullptr;
+    double* rwork=nullptr;
+    int info=0;
+    bool allocate=false; //mohan add 2012-04-02
 
-	ModuleBase::ComplexMatrix EA;
+    ModuleBase::ComplexMatrix EA;
 };
 
 /**
diff --git a/source/source_base/kernels/cuda/sph_harm_gpu.cuh b/source/source_base/kernels/cuda/sph_harm_gpu.cuh
index caf29795d61..3ccf7708998 100644
--- a/source/source_base/kernels/cuda/sph_harm_gpu.cuh
+++ b/source/source_base/kernels/cuda/sph_harm_gpu.cuh
@@ -174,224 +174,224 @@ __device__ static void grad_rl_sph_harm(
     double tz = z * 2;
 
     //begin calculation
-	/***************************
-		 L = 0
-	***************************/
-	rly[0] = ylmcoef[0]; //l=0, m=0
-	grly[0] = grly[1] = grly[2] = 0.0;
-	if (nwl == 0) return;
-
-	/***************************
-		 L = 1
-	***************************/
-	rly[1] = ylmcoef[1]*z; //l=1, m=0
-	grly[3] = grly[4] = 0.0;
-	grly[5] = ylmcoef[1];
-
-	rly[2] = -ylmcoef[1]*x; //l=1, m=1
-	grly[7] = grly[8] = 0.0;
-	grly[6] = -ylmcoef[1];
-
-	rly[3] = -ylmcoef[1]*y; //l=1, m=-1
-	grly[9] = grly[11] = 0.0;
-	grly[10] = -ylmcoef[1];
-
-	if (nwl == 1) return;
-
-	/***************************
-		 L = 2
-	***************************/
-	rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*r2;//l=2, m=0
-	grly[12] = ylmcoef[2]*z*grly[3]-ylmcoef[3]*(grly[0]*r2+rly[0]*tx);//l=2, m=0
-	grly[13] = ylmcoef[2]*z*grly[4]-ylmcoef[3]*(grly[1]*r2+rly[0]*ty);//l=2, m=0
-	grly[14] = ylmcoef[2]*(z*grly[5]+rly[1])-ylmcoef[3]*(grly[2]*r2+rly[0]*tz);//l=2, m=0
-
-
-	double tmp0 = ylmcoef[4]*z;
-	rly[5] = tmp0*rly[2];//l=2,m=1
-	grly[15] = tmp0*grly[6];
-	grly[16] = tmp0*grly[7];
-	grly[17] = ylmcoef[4]*(rly[2]+z*grly[8]);
-
-	rly[6] = tmp0*rly[3];//l=2,m=-1
-	grly[18] = tmp0*grly[9];
-	grly[19] = tmp0*grly[10];
-	grly[20] = ylmcoef[4]*(rly[3]+z*grly[11]);
-
-	double tmp2 = ylmcoef[4]*x;
-	rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*r2 - tmp2*rly[2];//l=2,m=2
-	grly[21] = ylmcoef[5]*grly[12]-ylmcoef[6]*(rly[0]*tx+grly[0]*r2)-ylmcoef[4]*(x*grly[6]+rly[2]);
-
-	grly[22] = ylmcoef[5]*grly[13]-ylmcoef[6]*(rly[0]*ty+grly[1]*r2)-tmp2*grly[7];
-	grly[23] = ylmcoef[5]*grly[14]-ylmcoef[6]*(rly[0]*tz+grly[2]*r2)-tmp2*grly[8];
-
-	rly[8] = -tmp2*rly[3];
-	grly[24] = -ylmcoef[4]*(rly[3]+x*grly[9]);
-	grly[25] = -tmp2*grly[10];
-	grly[26] = -tmp2*grly[11];
-	if (nwl == 2) return;
-
-	/***************************
-		 L = 3
-	***************************/
-	rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*r2; //l=3, m=0
-	grly[27] = ylmcoef[7]*z*grly[12]-ylmcoef[8]*(rly[1]*tx+grly[3]*r2);
-	grly[28] = ylmcoef[7]*z*grly[13]-ylmcoef[8]*(rly[1]*ty+grly[4]*r2);
-	grly[29] = ylmcoef[7]*(rly[4]+z*grly[14])-ylmcoef[8]*(rly[1]*tz+grly[5]*r2);
-
-	double tmp3 = ylmcoef[9]*z;
-	rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*r2;//l=3,m=1
-	grly[30] = tmp3*grly[15]-ylmcoef[10]*(grly[6]*r2+rly[2]*tx);
-	grly[31] = tmp3*grly[16]-ylmcoef[10]*(grly[7]*r2+rly[2]*ty);
-	grly[32] = ylmcoef[9]*(z*grly[17]+rly[5])-ylmcoef[10]*(grly[8]*r2+rly[2]*tz);
-
-	rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*r2;//l=3,m=-1
-	grly[33] = tmp3*grly[18]-ylmcoef[10]*(grly[9]*r2+rly[3]*tx);
-	grly[34] = tmp3*grly[19]-ylmcoef[10]*(grly[10]*r2+rly[3]*ty);
-	grly[35] = ylmcoef[9]*(z*grly[20]+rly[6])-ylmcoef[10]*(grly[11]*r2+rly[3]*tz);
-
-	double tmp4 = ylmcoef[11]*z;
-	rly[12] = tmp4*rly[7];//l=3,m=2
-	grly[36] = tmp4*grly[21];
-	grly[37] = tmp4*grly[22];
-	grly[38] = ylmcoef[11]*(z*grly[23]+rly[7]);
-
-	rly[13] = tmp4*rly[8];//l=3,m=-2
-	grly[39] = tmp4*grly[24];
-	grly[40] = tmp4*grly[25];
-	grly[41] = ylmcoef[11]*(z*grly[26]+rly[8]);
-
-	double tmp5 = ylmcoef[14]*x;
-	rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*r2-tmp5*rly[7];//l=3,m=3
-	grly[42] = ylmcoef[12]*grly[30]-ylmcoef[13]*(rly[2]*tx+grly[6]*r2)-ylmcoef[14]*(rly[7]+x*grly[21]);
-	grly[43] = ylmcoef[12]*grly[31]-ylmcoef[13]*(rly[2]*ty+grly[7]*r2)-tmp5*grly[22];
-	grly[44] = ylmcoef[12]*grly[32]-ylmcoef[13]*(rly[2]*tz+grly[8]*r2)-tmp5*grly[23];
-
-	rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*r2-tmp5*rly[8];//l=3,m=-3
-	grly[45] = ylmcoef[12]*grly[33]-ylmcoef[13]*(rly[3]*tx+grly[9]*r2)-ylmcoef[14]*(rly[8]+x*grly[24]);
-	grly[46] = ylmcoef[12]*grly[34]-ylmcoef[13]*(rly[3]*ty+grly[10]*r2)-tmp5*grly[25];
-	grly[47] = ylmcoef[12]*grly[35]-ylmcoef[13]*(rly[3]*tz+grly[11]*r2)-tmp5*grly[26];
-	if (nwl == 3) return;
-
-	/***************************
-		 L = 4
-	***************************/
-	rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*r2;//l=4,m=0
-	grly[48] = ylmcoef[15]*z*grly[27]-ylmcoef[16]*(rly[4]*tx+grly[12]*r2);
-	grly[49] = ylmcoef[15]*z*grly[28]-ylmcoef[16]*(rly[4]*ty+grly[13]*r2);
-	grly[50] = ylmcoef[15]*(z*grly[29]+rly[9])-ylmcoef[16]*(rly[4]*tz+grly[14]*r2);
-
-	double tmp6 = ylmcoef[17]*z;
-	rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*r2;//l=4,m=1
-	grly[51] = tmp6*grly[30]-ylmcoef[18]*(rly[5]*tx+grly[15]*r2);
-	grly[52] = tmp6*grly[31]-ylmcoef[18]*(rly[5]*ty+grly[16]*r2);
-	grly[53] = ylmcoef[17]*(z*grly[32]+rly[10])-ylmcoef[18]*(rly[5]*tz+grly[17]*r2);
-
-	rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*r2;//l=4,m=-1
-	grly[54] = tmp6*grly[33]-ylmcoef[18]*(rly[6]*tx+grly[18]*r2);
-	grly[55] = tmp6*grly[34]-ylmcoef[18]*(rly[6]*ty+grly[19]*r2);
-	grly[56] = ylmcoef[17]*(z*grly[35]+rly[11])-ylmcoef[18]*(rly[6]*tz+grly[20]*r2);
-
-	double tmp7 = ylmcoef[19]*z;
-	rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*r2;//l=4,m=2
-	grly[57] = tmp7*grly[36]-ylmcoef[20]*(rly[7]*tx+grly[21]*r2);
-	grly[58] = tmp7*grly[37]-ylmcoef[20]*(rly[7]*ty+grly[22]*r2);
-	grly[59] = ylmcoef[19]*(z*grly[38]+rly[12])-ylmcoef[20]*(rly[7]*tz+grly[23]*r2);
-
-	rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*r2;//l=4,m=-2
-	grly[60] = tmp7*grly[39]-ylmcoef[20]*(rly[8]*tx+grly[24]*r2);
-	grly[61] = tmp7*grly[40]-ylmcoef[20]*(rly[8]*ty+grly[25]*r2);
-	grly[62] = ylmcoef[19]*(z*grly[41]+rly[13])-ylmcoef[20]*(rly[8]*tz+grly[26]*r2);
-
-	double tmp8 = 3.0*z;
-	rly[21] = tmp8*rly[14];//l=4,m=3
-	grly[63] = tmp8*grly[42];
-	grly[64] = tmp8*grly[43];
-	grly[65] = 3.0*(z*grly[44]+rly[14]);
-
-
-	rly[22] = tmp8*rly[15];//l=4,m=-3
-	grly[66] = tmp8*grly[45];
-	grly[67] = tmp8*grly[46];
-	grly[68] = 3.0*(z*grly[47]+rly[15]);
-
-	double tmp9 = ylmcoef[23]*x;
-	rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*r2-tmp9*rly[14];//l=4,m=4
-	grly[69] = ylmcoef[21]*grly[57]-ylmcoef[22]*(rly[7]*tx+grly[21]*r2)-ylmcoef[23]*(x*grly[42]+rly[14]);
-	grly[70] = ylmcoef[21]*grly[58]-ylmcoef[22]*(rly[7]*ty+grly[22]*r2)-tmp9*grly[43];
-	grly[71] = ylmcoef[21]*grly[59]-ylmcoef[22]*(rly[7]*tz+grly[23]*r2)-tmp9*grly[44];
-
-	rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*r2-tmp9*rly[15];//l=4,m=-4
-	grly[72] = ylmcoef[21]*grly[60]-ylmcoef[22]*(rly[8]*tx+grly[24]*r2)-ylmcoef[23]*(x*grly[45]+rly[15]);
-	grly[73] = ylmcoef[21]*grly[61]-ylmcoef[22]*(rly[8]*ty+grly[25]*r2)-tmp9*grly[46];
-	grly[74] = ylmcoef[21]*grly[62]-ylmcoef[22]*(rly[8]*tz+grly[26]*r2)-tmp9*grly[47];
-
-	if (nwl == 4) return;
-
-	/***************************
-		 L = 5
-	***************************/
-	rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*r2;//l=5,m=0
-	grly[75] = ylmcoef[24]*z*grly[48]-ylmcoef[25]*(rly[9]*tx+grly[27]*r2);
-	grly[76] = ylmcoef[24]*z*grly[49]-ylmcoef[25]*(rly[9]*ty+grly[28]*r2);
-	grly[77] = ylmcoef[24]*(z*grly[50]+rly[16])-ylmcoef[25]*(rly[9]*tz+grly[29]*r2);
-
-	double tmp10 = ylmcoef[26]*z;
-	rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*r2;//l=5,m=1
-	grly[78] = tmp10*grly[51]-ylmcoef[27]*(rly[10]*tx+grly[30]*r2);
-	grly[79] = tmp10*grly[52]-ylmcoef[27]*(rly[10]*ty+grly[31]*r2);
-	grly[80] = ylmcoef[26]*(z*grly[53]+rly[17])-ylmcoef[27]*(rly[10]*tz+grly[32]*r2);
-
-	rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*r2;//l=5,m=-1
-	grly[81] = tmp10*grly[54]-ylmcoef[27]*(rly[11]*tx+grly[33]*r2);
-	grly[82] = tmp10*grly[55]-ylmcoef[27]*(rly[11]*ty+grly[34]*r2);
-	grly[83] = ylmcoef[26]*(z*grly[56]+rly[18])-ylmcoef[27]*(rly[11]*tz+grly[35]*r2);
-
-	double tmp11 = ylmcoef[28]*z;
-	rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*r2;//l=5,m=2
-	grly[84] = tmp11*grly[57]-ylmcoef[29]*(rly[12]*tx+grly[36]*r2);
-	grly[85] = tmp11*grly[58]-ylmcoef[29]*(rly[12]*ty+grly[37]*r2);
-	grly[86] = ylmcoef[28]*(z*grly[59]+rly[19])-ylmcoef[29]*(rly[12]*tz+grly[38]*r2);
-
-	rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*r2;//l=5,m=-2
-	grly[87] = tmp11*grly[60]-ylmcoef[29]*(rly[13]*tx+grly[39]*r2);
-	grly[88] = tmp11*grly[61]-ylmcoef[29]*(rly[13]*ty+grly[40]*r2);
-	grly[89] = ylmcoef[28]*(z*grly[62]+rly[20])-ylmcoef[29]*(rly[13]*tz+grly[41]*r2);
-
-	double tmp12 = ylmcoef[30]*z;
-	rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*r2;//l=5,m=3
-	grly[90] = tmp12*grly[63]-ylmcoef[31]*(grly[42]*r2+rly[14]*tx);
-	grly[91] = tmp12*grly[64]-ylmcoef[31]*(grly[43]*r2+rly[14]*ty);
-	grly[92] = ylmcoef[30]*(z*grly[65]+rly[21])-ylmcoef[31]*(grly[44]*r2+rly[14]*tz);
-
-	rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*r2;//l=5,m=-3
-	grly[93] = tmp12*grly[66]-ylmcoef[31]*(grly[45]*r2+rly[15]*tx);
-	grly[94] = tmp12*grly[67]-ylmcoef[31]*(grly[46]*r2+rly[15]*ty);
-	grly[95] = ylmcoef[30]*(z*grly[68]+rly[22])-ylmcoef[31]*(grly[47]*r2+rly[15]*tz);
-
-	double tmp13 = ylmcoef[32]*z;
-	rly[32] = tmp13*rly[23];//l=5,m=4
-	grly[96] = tmp13*grly[69];
-	grly[97] = tmp13*grly[70];
-	grly[98] = ylmcoef[32]*(rly[23]+z*grly[71]);
-
-	rly[33] = tmp13*rly[24];//l=5,m=-4
-	grly[99] = tmp13*grly[72];
-	grly[100] = tmp13*grly[73];
-	grly[101] = ylmcoef[32]*(rly[24]+z*grly[74]);
-
-	double tmp14 = ylmcoef[35]*x;
-	rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*r2-tmp14*rly[23];//l=5,m=5
-	grly[102] = ylmcoef[33]*grly[90]-ylmcoef[34]*(rly[14]*tx+grly[42]*r2)-ylmcoef[35]*(x*grly[69]+rly[23]);
-	grly[103] = ylmcoef[33]*grly[91]-ylmcoef[34]*(rly[14]*ty+grly[43]*r2)-tmp14*grly[70];
-	grly[104] = ylmcoef[33]*grly[92]-ylmcoef[34]*(rly[14]*tz+grly[44]*r2)-tmp14*grly[71];
-
-	rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*r2-tmp14*rly[24];//l=5,m=-5
-	grly[105] = ylmcoef[33]*grly[93]-ylmcoef[34]*(rly[15]*tx+grly[45]*r2)-ylmcoef[35]*(x*grly[72]+rly[24]);
-	grly[106] = ylmcoef[33]*grly[94]-ylmcoef[34]*(rly[15]*ty+grly[46]*r2)-tmp14*grly[73];
-	grly[107] = ylmcoef[33]*grly[95]-ylmcoef[34]*(rly[15]*tz+grly[47]*r2)-tmp14*grly[74];
-
-	if (nwl == 5) return;
+    /***************************
+         L = 0
+    ***************************/
+    rly[0] = ylmcoef[0]; //l=0, m=0
+    grly[0] = grly[1] = grly[2] = 0.0;
+    if (nwl == 0) return;
+
+    /***************************
+         L = 1
+    ***************************/
+    rly[1] = ylmcoef[1]*z; //l=1, m=0
+    grly[3] = grly[4] = 0.0;
+    grly[5] = ylmcoef[1];
+
+    rly[2] = -ylmcoef[1]*x; //l=1, m=1
+    grly[7] = grly[8] = 0.0;
+    grly[6] = -ylmcoef[1];
+
+    rly[3] = -ylmcoef[1]*y; //l=1, m=-1
+    grly[9] = grly[11] = 0.0;
+    grly[10] = -ylmcoef[1];
+
+    if (nwl == 1) return;
+
+    /***************************
+         L = 2
+    ***************************/
+    rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*r2;//l=2, m=0
+    grly[12] = ylmcoef[2]*z*grly[3]-ylmcoef[3]*(grly[0]*r2+rly[0]*tx);//l=2, m=0
+    grly[13] = ylmcoef[2]*z*grly[4]-ylmcoef[3]*(grly[1]*r2+rly[0]*ty);//l=2, m=0
+    grly[14] = ylmcoef[2]*(z*grly[5]+rly[1])-ylmcoef[3]*(grly[2]*r2+rly[0]*tz);//l=2, m=0
+
+
+    double tmp0 = ylmcoef[4]*z;
+    rly[5] = tmp0*rly[2];//l=2,m=1
+    grly[15] = tmp0*grly[6];
+    grly[16] = tmp0*grly[7];
+    grly[17] = ylmcoef[4]*(rly[2]+z*grly[8]);
+
+    rly[6] = tmp0*rly[3];//l=2,m=-1
+    grly[18] = tmp0*grly[9];
+    grly[19] = tmp0*grly[10];
+    grly[20] = ylmcoef[4]*(rly[3]+z*grly[11]);
+
+    double tmp2 = ylmcoef[4]*x;
+    rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*r2 - tmp2*rly[2];//l=2,m=2
+    grly[21] = ylmcoef[5]*grly[12]-ylmcoef[6]*(rly[0]*tx+grly[0]*r2)-ylmcoef[4]*(x*grly[6]+rly[2]);
+
+    grly[22] = ylmcoef[5]*grly[13]-ylmcoef[6]*(rly[0]*ty+grly[1]*r2)-tmp2*grly[7];
+    grly[23] = ylmcoef[5]*grly[14]-ylmcoef[6]*(rly[0]*tz+grly[2]*r2)-tmp2*grly[8];
+
+    rly[8] = -tmp2*rly[3];
+    grly[24] = -ylmcoef[4]*(rly[3]+x*grly[9]);
+    grly[25] = -tmp2*grly[10];
+    grly[26] = -tmp2*grly[11];
+    if (nwl == 2) return;
+
+    /***************************
+         L = 3
+    ***************************/
+    rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*r2; //l=3, m=0
+    grly[27] = ylmcoef[7]*z*grly[12]-ylmcoef[8]*(rly[1]*tx+grly[3]*r2);
+    grly[28] = ylmcoef[7]*z*grly[13]-ylmcoef[8]*(rly[1]*ty+grly[4]*r2);
+    grly[29] = ylmcoef[7]*(rly[4]+z*grly[14])-ylmcoef[8]*(rly[1]*tz+grly[5]*r2);
+
+    double tmp3 = ylmcoef[9]*z;
+    rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*r2;//l=3,m=1
+    grly[30] = tmp3*grly[15]-ylmcoef[10]*(grly[6]*r2+rly[2]*tx);
+    grly[31] = tmp3*grly[16]-ylmcoef[10]*(grly[7]*r2+rly[2]*ty);
+    grly[32] = ylmcoef[9]*(z*grly[17]+rly[5])-ylmcoef[10]*(grly[8]*r2+rly[2]*tz);
+
+    rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*r2;//l=3,m=-1
+    grly[33] = tmp3*grly[18]-ylmcoef[10]*(grly[9]*r2+rly[3]*tx);
+    grly[34] = tmp3*grly[19]-ylmcoef[10]*(grly[10]*r2+rly[3]*ty);
+    grly[35] = ylmcoef[9]*(z*grly[20]+rly[6])-ylmcoef[10]*(grly[11]*r2+rly[3]*tz);
+
+    double tmp4 = ylmcoef[11]*z;
+    rly[12] = tmp4*rly[7];//l=3,m=2
+    grly[36] = tmp4*grly[21];
+    grly[37] = tmp4*grly[22];
+    grly[38] = ylmcoef[11]*(z*grly[23]+rly[7]);
+
+    rly[13] = tmp4*rly[8];//l=3,m=-2
+    grly[39] = tmp4*grly[24];
+    grly[40] = tmp4*grly[25];
+    grly[41] = ylmcoef[11]*(z*grly[26]+rly[8]);
+
+    double tmp5 = ylmcoef[14]*x;
+    rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*r2-tmp5*rly[7];//l=3,m=3
+    grly[42] = ylmcoef[12]*grly[30]-ylmcoef[13]*(rly[2]*tx+grly[6]*r2)-ylmcoef[14]*(rly[7]+x*grly[21]);
+    grly[43] = ylmcoef[12]*grly[31]-ylmcoef[13]*(rly[2]*ty+grly[7]*r2)-tmp5*grly[22];
+    grly[44] = ylmcoef[12]*grly[32]-ylmcoef[13]*(rly[2]*tz+grly[8]*r2)-tmp5*grly[23];
+
+    rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*r2-tmp5*rly[8];//l=3,m=-3
+    grly[45] = ylmcoef[12]*grly[33]-ylmcoef[13]*(rly[3]*tx+grly[9]*r2)-ylmcoef[14]*(rly[8]+x*grly[24]);
+    grly[46] = ylmcoef[12]*grly[34]-ylmcoef[13]*(rly[3]*ty+grly[10]*r2)-tmp5*grly[25];
+    grly[47] = ylmcoef[12]*grly[35]-ylmcoef[13]*(rly[3]*tz+grly[11]*r2)-tmp5*grly[26];
+    if (nwl == 3) return;
+
+    /***************************
+         L = 4
+    ***************************/
+    rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*r2;//l=4,m=0
+    grly[48] = ylmcoef[15]*z*grly[27]-ylmcoef[16]*(rly[4]*tx+grly[12]*r2);
+    grly[49] = ylmcoef[15]*z*grly[28]-ylmcoef[16]*(rly[4]*ty+grly[13]*r2);
+    grly[50] = ylmcoef[15]*(z*grly[29]+rly[9])-ylmcoef[16]*(rly[4]*tz+grly[14]*r2);
+
+    double tmp6 = ylmcoef[17]*z;
+    rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*r2;//l=4,m=1
+    grly[51] = tmp6*grly[30]-ylmcoef[18]*(rly[5]*tx+grly[15]*r2);
+    grly[52] = tmp6*grly[31]-ylmcoef[18]*(rly[5]*ty+grly[16]*r2);
+    grly[53] = ylmcoef[17]*(z*grly[32]+rly[10])-ylmcoef[18]*(rly[5]*tz+grly[17]*r2);
+
+    rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*r2;//l=4,m=-1
+    grly[54] = tmp6*grly[33]-ylmcoef[18]*(rly[6]*tx+grly[18]*r2);
+    grly[55] = tmp6*grly[34]-ylmcoef[18]*(rly[6]*ty+grly[19]*r2);
+    grly[56] = ylmcoef[17]*(z*grly[35]+rly[11])-ylmcoef[18]*(rly[6]*tz+grly[20]*r2);
+
+    double tmp7 = ylmcoef[19]*z;
+    rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*r2;//l=4,m=2
+    grly[57] = tmp7*grly[36]-ylmcoef[20]*(rly[7]*tx+grly[21]*r2);
+    grly[58] = tmp7*grly[37]-ylmcoef[20]*(rly[7]*ty+grly[22]*r2);
+    grly[59] = ylmcoef[19]*(z*grly[38]+rly[12])-ylmcoef[20]*(rly[7]*tz+grly[23]*r2);
+
+    rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*r2;//l=4,m=-2
+    grly[60] = tmp7*grly[39]-ylmcoef[20]*(rly[8]*tx+grly[24]*r2);
+    grly[61] = tmp7*grly[40]-ylmcoef[20]*(rly[8]*ty+grly[25]*r2);
+    grly[62] = ylmcoef[19]*(z*grly[41]+rly[13])-ylmcoef[20]*(rly[8]*tz+grly[26]*r2);
+
+    double tmp8 = 3.0*z;
+    rly[21] = tmp8*rly[14];//l=4,m=3
+    grly[63] = tmp8*grly[42];
+    grly[64] = tmp8*grly[43];
+    grly[65] = 3.0*(z*grly[44]+rly[14]);
+
+
+    rly[22] = tmp8*rly[15];//l=4,m=-3
+    grly[66] = tmp8*grly[45];
+    grly[67] = tmp8*grly[46];
+    grly[68] = 3.0*(z*grly[47]+rly[15]);
+
+    double tmp9 = ylmcoef[23]*x;
+    rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*r2-tmp9*rly[14];//l=4,m=4
+    grly[69] = ylmcoef[21]*grly[57]-ylmcoef[22]*(rly[7]*tx+grly[21]*r2)-ylmcoef[23]*(x*grly[42]+rly[14]);
+    grly[70] = ylmcoef[21]*grly[58]-ylmcoef[22]*(rly[7]*ty+grly[22]*r2)-tmp9*grly[43];
+    grly[71] = ylmcoef[21]*grly[59]-ylmcoef[22]*(rly[7]*tz+grly[23]*r2)-tmp9*grly[44];
+
+    rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*r2-tmp9*rly[15];//l=4,m=-4
+    grly[72] = ylmcoef[21]*grly[60]-ylmcoef[22]*(rly[8]*tx+grly[24]*r2)-ylmcoef[23]*(x*grly[45]+rly[15]);
+    grly[73] = ylmcoef[21]*grly[61]-ylmcoef[22]*(rly[8]*ty+grly[25]*r2)-tmp9*grly[46];
+    grly[74] = ylmcoef[21]*grly[62]-ylmcoef[22]*(rly[8]*tz+grly[26]*r2)-tmp9*grly[47];
+
+    if (nwl == 4) return;
+
+    /***************************
+         L = 5
+    ***************************/
+    rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*r2;//l=5,m=0
+    grly[75] = ylmcoef[24]*z*grly[48]-ylmcoef[25]*(rly[9]*tx+grly[27]*r2);
+    grly[76] = ylmcoef[24]*z*grly[49]-ylmcoef[25]*(rly[9]*ty+grly[28]*r2);
+    grly[77] = ylmcoef[24]*(z*grly[50]+rly[16])-ylmcoef[25]*(rly[9]*tz+grly[29]*r2);
+
+    double tmp10 = ylmcoef[26]*z;
+    rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*r2;//l=5,m=1
+    grly[78] = tmp10*grly[51]-ylmcoef[27]*(rly[10]*tx+grly[30]*r2);
+    grly[79] = tmp10*grly[52]-ylmcoef[27]*(rly[10]*ty+grly[31]*r2);
+    grly[80] = ylmcoef[26]*(z*grly[53]+rly[17])-ylmcoef[27]*(rly[10]*tz+grly[32]*r2);
+
+    rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*r2;//l=5,m=-1
+    grly[81] = tmp10*grly[54]-ylmcoef[27]*(rly[11]*tx+grly[33]*r2);
+    grly[82] = tmp10*grly[55]-ylmcoef[27]*(rly[11]*ty+grly[34]*r2);
+    grly[83] = ylmcoef[26]*(z*grly[56]+rly[18])-ylmcoef[27]*(rly[11]*tz+grly[35]*r2);
+
+    double tmp11 = ylmcoef[28]*z;
+    rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*r2;//l=5,m=2
+    grly[84] = tmp11*grly[57]-ylmcoef[29]*(rly[12]*tx+grly[36]*r2);
+    grly[85] = tmp11*grly[58]-ylmcoef[29]*(rly[12]*ty+grly[37]*r2);
+    grly[86] = ylmcoef[28]*(z*grly[59]+rly[19])-ylmcoef[29]*(rly[12]*tz+grly[38]*r2);
+
+    rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*r2;//l=5,m=-2
+    grly[87] = tmp11*grly[60]-ylmcoef[29]*(rly[13]*tx+grly[39]*r2);
+    grly[88] = tmp11*grly[61]-ylmcoef[29]*(rly[13]*ty+grly[40]*r2);
+    grly[89] = ylmcoef[28]*(z*grly[62]+rly[20])-ylmcoef[29]*(rly[13]*tz+grly[41]*r2);
+
+    double tmp12 = ylmcoef[30]*z;
+    rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*r2;//l=5,m=3
+    grly[90] = tmp12*grly[63]-ylmcoef[31]*(grly[42]*r2+rly[14]*tx);
+    grly[91] = tmp12*grly[64]-ylmcoef[31]*(grly[43]*r2+rly[14]*ty);
+    grly[92] = ylmcoef[30]*(z*grly[65]+rly[21])-ylmcoef[31]*(grly[44]*r2+rly[14]*tz);
+
+    rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*r2;//l=5,m=-3
+    grly[93] = tmp12*grly[66]-ylmcoef[31]*(grly[45]*r2+rly[15]*tx);
+    grly[94] = tmp12*grly[67]-ylmcoef[31]*(grly[46]*r2+rly[15]*ty);
+    grly[95] = ylmcoef[30]*(z*grly[68]+rly[22])-ylmcoef[31]*(grly[47]*r2+rly[15]*tz);
+
+    double tmp13 = ylmcoef[32]*z;
+    rly[32] = tmp13*rly[23];//l=5,m=4
+    grly[96] = tmp13*grly[69];
+    grly[97] = tmp13*grly[70];
+    grly[98] = ylmcoef[32]*(rly[23]+z*grly[71]);
+
+    rly[33] = tmp13*rly[24];//l=5,m=-4
+    grly[99] = tmp13*grly[72];
+    grly[100] = tmp13*grly[73];
+    grly[101] = ylmcoef[32]*(rly[24]+z*grly[74]);
+
+    double tmp14 = ylmcoef[35]*x;
+    rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*r2-tmp14*rly[23];//l=5,m=5
+    grly[102] = ylmcoef[33]*grly[90]-ylmcoef[34]*(rly[14]*tx+grly[42]*r2)-ylmcoef[35]*(x*grly[69]+rly[23]);
+    grly[103] = ylmcoef[33]*grly[91]-ylmcoef[34]*(rly[14]*ty+grly[43]*r2)-tmp14*grly[70];
+    grly[104] = ylmcoef[33]*grly[92]-ylmcoef[34]*(rly[14]*tz+grly[44]*r2)-tmp14*grly[71];
+
+    rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*r2-tmp14*rly[24];//l=5,m=-5
+    grly[105] = ylmcoef[33]*grly[93]-ylmcoef[34]*(rly[15]*tx+grly[45]*r2)-ylmcoef[35]*(x*grly[72]+rly[24]);
+    grly[106] = ylmcoef[33]*grly[94]-ylmcoef[34]*(rly[15]*ty+grly[46]*r2)-tmp14*grly[73];
+    grly[107] = ylmcoef[33]*grly[95]-ylmcoef[34]*(rly[15]*tz+grly[47]*r2)-tmp14*grly[74];
+
+    if (nwl == 5) return;
 }
 
 } // namespace ModuleBase
diff --git a/source/source_base/main.cpp b/source/source_base/main.cpp
index 9a32f11d289..857b99423ed 100644
--- a/source/source_base/main.cpp
+++ b/source/source_base/main.cpp
@@ -9,11 +9,11 @@ void calculate();
 int main(int argc, char **argv)
 {
 
-	std::cout << "Hello, this is the 'base' module of ABACUS." << std::endl;
+    std::cout << "Hello, this is the 'base' module of ABACUS." << std::endl;
 
-	std::cout << "The module searchs for the neighboring atoms for a given atomic position" << std::endl;
+    std::cout << "The module searchs for the neighboring atoms for a given atomic position" << std::endl;
 
-	std::cout << "Right now, the module is still empty, soon we will have more tests." << std::endl;
+    std::cout << "Right now, the module is still empty, soon we will have more tests." << std::endl;
 
     calculate();
 
@@ -23,41 +23,41 @@ int main(int argc, char **argv)
 
 void calculate()
 {
-	std::ofstream ofs("log.txt");
+    std::ofstream ofs("log.txt");
 
 //	ooo.set_orb_tables();
 
-	ofs.close();
+    ofs.close();
 
-	std::cout << "--------------------" << std::endl;
-	std::cout << " Have a great day! " << std::endl;
-	std::cout << "--------------------" << std::endl;
+    std::cout << "--------------------" << std::endl;
+    std::cout << " Have a great day! " << std::endl;
+    std::cout << "--------------------" << std::endl;
 
 /*
-	time_t time_start = std::time(NULL);
+    time_t time_start = std::time(NULL);
 
 //	ModuleBase::timer::start();
 
-	//----------------------------------------------------------
-	// main program for doing electronic structure calculations
-	//----------------------------------------------------------
+    //----------------------------------------------------------
+    // main program for doing electronic structure calculations
+    //----------------------------------------------------------
 //	Driver DD;
 //	DD.init();
 
-	time_t	time_finish= std::time(NULL);
+    time_t	time_finish= std::time(NULL);
 
-	// print out information before ABACUS ends
-	std::cout << "\n START  Time  : " << ctime(&time_start);
-	std::cout << " FINISH Time  : " << ctime(&time_finish);
-	std::cout << " TOTAL  Time  : " << difftime(time_finish, time_start) << std::endl;
+    // print out information before ABACUS ends
+    std::cout << "\n START  Time  : " << ctime(&time_start);
+    std::cout << " FINISH Time  : " << ctime(&time_finish);
+    std::cout << " TOTAL  Time  : " << difftime(time_finish, time_start) << std::endl;
 
-	double total_time = difftime(time_finish, time_start);
-	int hour = total_time / 3600;
-	int mins = ( total_time - 3600 * hour ) / 60;
-	int secs = total_time - 3600 * hour - 60 * mins ;
-	std::cout << " Total  Time  : " << hour << " h "
-	            << mins << " mins "
-	            << secs << " secs "<< std::endl;
+    double total_time = difftime(time_finish, time_start);
+    int hour = total_time / 3600;
+    int mins = ( total_time - 3600 * hour ) / 60;
+    int secs = total_time - 3600 * hour - 60 * mins ;
+    std::cout << " Total  Time  : " << hour << " h "
+                << mins << " mins "
+                << secs << " secs "<< std::endl;
 */
 
     return;
diff --git a/source/source_base/math_integral.h b/source/source_base/math_integral.h
index 4e32889e5f0..3163a1dce76 100644
--- a/source/source_base/math_integral.h
+++ b/source/source_base/math_integral.h
@@ -8,7 +8,7 @@ namespace ModuleBase
 class Integral
 {
 
-	public:
+    public:
 
     Integral();
     ~Integral();
@@ -41,13 +41,13 @@ class Integral
      * @author Peize Lin
      * @date 2017-10-02
      */
-	static void Simpson_Integral 
-	(
-		const int mesh,
-		const double * const func,
-		const double dr,
-		double &asum
-	);
+    static void Simpson_Integral 
+    (
+        const int mesh,
+        const double * const func,
+        const double dr,
+        double &asum
+    );
 
     /**
      * @brief simpson integral. 
diff --git a/source/source_base/math_polyint.cpp b/source/source_base/math_polyint.cpp
index ca62ebb72c2..6f09e8703ed 100644
--- a/source/source_base/math_polyint.cpp
+++ b/source/source_base/math_polyint.cpp
@@ -19,11 +19,11 @@ void PolyInt::Polynomial_Interpolation
     assert(table_interval>0.0);
     const double position = x / table_interval;
     const int iq = static_cast<int>(position);
-	if(iq>=table_length-4)
-	{
-		std::cout << "\n x = " << x;
-		std::cout << "\n iq = " << iq << " table_length = " << table_length << std::endl;
-	}	
+    if(iq>=table_length-4)
+    {
+        std::cout << "\n x = " << x;
+        std::cout << "\n iq = " << iq << " table_length = " << table_length << std::endl;
+    }	
     assert(iq < table_length-4);
 
     const double x0 = position - static_cast<double>(iq);
@@ -86,7 +86,7 @@ double PolyInt::Polynomial_Interpolation            // pengfei Li 2018-3-23
     const ModuleBase::realArray &table,
     const int &dim1,
     const int &dim2,
-	const int &dim3,
+    const int &dim3,
     const int &table_length,
     const double &table_interval,
     const double &x				// input value
@@ -97,13 +97,13 @@ double PolyInt::Polynomial_Interpolation            // pengfei Li 2018-3-23
     const double position = x / table_interval;
     const int iq = static_cast<int>(position);
     
-	if(iq>table_length-4)
-	{
-		std::cout << "\n x = " << x;
-		std::cout << "\n table_interval = " << table_interval;
-		std::cout << "\n iq=" << iq << " table_length = " << table_length << std::endl;
-	}
-	assert(iq < table_length-4);
+    if(iq>table_length-4)
+    {
+        std::cout << "\n x = " << x;
+        std::cout << "\n table_interval = " << table_interval;
+        std::cout << "\n iq=" << iq << " table_length = " << table_length << std::endl;
+    }
+    assert(iq < table_length-4);
     const double x0 = position - static_cast<double>(iq);
     const double x1 = 1.0 - x0;
     const double x2 = 2.0 - x0;
@@ -144,11 +144,11 @@ double PolyInt::Polynomial_Interpolation
 
     /*
     const double y=
-    	table[iq]   * x1 * x2 * x3 / 6.0 +
-    	table[iq+1] * x0 * x2 * x3 / 2.0 -
-    	table[iq+2] * x1 * x0 * x3 / 2.0 +
-    	table[iq+3] * x1 * x2 * x0 / 6.0 ;
-    	*/
+        table[iq]   * x1 * x2 * x3 / 6.0 +
+        table[iq+1] * x0 * x2 * x3 / 2.0 -
+        table[iq+2] * x1 * x0 * x3 / 2.0 +
+        table[iq+3] * x1 * x2 * x0 / 6.0 ;
+        */
 
     return x1*x2*(table[iq]*x3+table[iq+3]*x0)/6.0
          + x0*x3*(table[iq+1]*x2-table[iq+2]*x1)/2.0;
diff --git a/source/source_base/math_polyint.h b/source/source_base/math_polyint.h
index b15f50678c3..da6f33c7dcb 100644
--- a/source/source_base/math_polyint.h
+++ b/source/source_base/math_polyint.h
@@ -10,10 +10,10 @@ namespace ModuleBase
 class PolyInt
 {
 
-	public:
+    public:
 
-	PolyInt();
-	~PolyInt();
+    PolyInt();
+    ~PolyInt();
 
     //========================================================
     // Polynomial_Interpolation
@@ -98,8 +98,8 @@ class PolyInt
      * @param x [in] the position to be predicted
      * @return double the predicted value
      */
-	static double Polynomial_Interpolation
-	(
+    static double Polynomial_Interpolation
+    (
         const double *table,
         const int &table_length,
         const double &table_interval,
diff --git a/source/source_base/math_sphbes.cpp b/source/source_base/math_sphbes.cpp
index 300d7de0324..832f1191a62 100644
--- a/source/source_base/math_sphbes.cpp
+++ b/source/source_base/math_sphbes.cpp
@@ -42,9 +42,9 @@ void Sphbes::BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, d
 
     if (x <= 0.0 || xnu < 0.0)
     {
-		std::cout << "Sphbes::BESSJY, bad arguments" << std::endl;
+        std::cout << "Sphbes::BESSJY, bad arguments" << std::endl;
         //ModuleBase::WARNING_QUIT("Sphbes::BESSJY","bad arguments");
-		exit(0); // mohan add 2021-05-06
+        exit(0); // mohan add 2021-05-06
     }
 
 
@@ -58,9 +58,9 @@ void Sphbes::BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, d
     h = xnu * xi;
 
     if (h < FPMIN)
-	{
-		h = FPMIN;
-	}
+    {
+        h = FPMIN;
+    }
 
     b = xi2 * xnu;
 
@@ -91,9 +91,9 @@ void Sphbes::BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, d
     }
 
     if (i > MAXIT)
-	{
-		std::cout << "x too large in bessjy; try asymptotic expansion" << std::endl;
-	}
+    {
+        std::cout << "x too large in bessjy; try asymptotic expansion" << std::endl;
+    }
 
     rjl = isign * FPMIN;
 
@@ -114,9 +114,9 @@ void Sphbes::BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, d
     }
 
     if (rjl == 0.0)
-	{
-		rjl = EPS;
-	}
+    {
+        rjl = EPS;
+    }
 
     f = rjpl / rjl;
 
@@ -286,16 +286,16 @@ void Sphbes::BESCHB(double x, double *gam1, double *gam2, double *gampl, double
 double Sphbes::CHEBEV(double a, double b, double c[], int m, double x)
 {
     double d = 0.0;
-	double dd = 0.0;
-	double sv = 0.0;
-	double y = 0.0;
-	double y2 = 0.0;
+    double dd = 0.0;
+    double sv = 0.0;
+    double y = 0.0;
+    double y2 = 0.0;
     int j=0;
 
     if ((x - a)*(x - b) > 0.0)
-	{
-		std::cout << "x not in range in routine chebev" << std::endl;
-	}
+    {
+        std::cout << "x not in range in routine chebev" << std::endl;
+    }
 
     y2 = 2.0 * (y = (2.0 * x - a - b) / (b - a));
 
@@ -321,9 +321,9 @@ double Sphbes::Spherical_Bessel_7(const int n, const double &x)
 
     if (n < 0 || x <= 0.0)
     {
-		std::cout << "Spherical_Bessel_7, bad arguments in sphbes" << std::endl;
+        std::cout << "Spherical_Bessel_7, bad arguments in sphbes" << std::endl;
         //ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_7","bad arguments in sphbes");
-		exit(0);
+        exit(0);
     }
 
     order = n + 0.5;
@@ -350,17 +350,17 @@ void Sphbes::Spherical_Bessel_Roots
 {
     //ModuleBase::TITLE("Sphbes","Spherical_Bessel_Roots");
     if (num<=0)
-	{
-		std::cout << "Spherical_Bessel_Roots, num<=0" << std::endl;
-		//ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","num<=0");
-		exit(0);
-	}
+    {
+        std::cout << "Spherical_Bessel_Roots, num<=0" << std::endl;
+        //ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","num<=0");
+        exit(0);
+    }
     if (rcut<=0.0)
-	{
-		std::cout << "Spherical_Bessel_Roots, rcut<=0" << std::endl;
-		//ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","rcut<=0.0");
-		exit(0);
-	}
+    {
+        std::cout << "Spherical_Bessel_Roots, rcut<=0" << std::endl;
+        //ModuleBase::WARNING_QUIT("Sphbes::Spherical_Bessel_Roots","rcut<=0.0");
+        exit(0);
+    }
 
     double min = 0.0;
     double max = 2*ModuleBase::PI + (num + (l+0.5)/2 + 0.75)*ModuleBase::PI/2 +
@@ -444,8 +444,8 @@ void Sphbes::Spherical_Bessel
     double x1=0.0;
 
     int i=0;
-	int ir=0;
-	int ir0=0;
+    int ir=0;
+    int ir0=0;
 
     if (l>=7)
     {
@@ -609,7 +609,7 @@ void Sphbes::Spherical_Bessel
         else
         {
             std::cout << "\n error in sph_bes, l out of {-1 ... 6},l = " << l ;
-			exit(0);
+            exit(0);
         }
     }
 
@@ -619,23 +619,23 @@ void Sphbes::Spherical_Bessel
 
 void Sphbes::Spherical_Bessel
 (
-	const int &msh, //number of grid points
-	const double *r,//radial grid
-	const double &q,    //
-	const int &l,   //angular momentum
-	double *sj,     //jl(1:msh) = j_l(q*r(i)),spherical bessel function
-	double *sjp
+    const int &msh, //number of grid points
+    const double *r,//radial grid
+    const double &q,    //
+    const int &l,   //angular momentum
+    double *sj,     //jl(1:msh) = j_l(q*r(i)),spherical bessel function
+    double *sjp
 )
 {
 
-	//calculate jlx first
-	Spherical_Bessel (msh, r, q, l, sj);
+    //calculate jlx first
+    Spherical_Bessel (msh, r, q, l, sj);
 
-	for (int ir = 0; ir < msh; ir++)
-	{
-		sjp[ir] = 1.0;
-	}
-	return;
+    for (int ir = 0; ir < msh; ir++)
+    {
+        sjp[ir] = 1.0;
+    }
+    return;
 }
 
 void Sphbes::dSpherical_Bessel_dx
@@ -649,8 +649,8 @@ void Sphbes::dSpherical_Bessel_dx
 {
     if (l < 0 )
     {
-		std::cout << "We temporarily only calculate derivative of l >= 0." << std::endl;
-		exit(0);
+        std::cout << "We temporarily only calculate derivative of l >= 0." << std::endl;
+        exit(0);
     }
 
     double djl0 = 0;
diff --git a/source/source_base/math_sphbes.h b/source/source_base/math_sphbes.h
index 7aa9c78a48c..c14829af56f 100644
--- a/source/source_base/math_sphbes.h
+++ b/source/source_base/math_sphbes.h
@@ -11,7 +11,7 @@ namespace ModuleBase
 
 class Sphbes 
 {
-	public:
+    public:
 
     Sphbes();
     ~Sphbes();
@@ -62,25 +62,25 @@ class Sphbes
      * @param jl [out] jl spherical bessel function
      * @param sjp [out] sjp[i] is assigned to be 1.0. i < msh.
      */
-	static void Spherical_Bessel
-	(           
-	    const int &msh, 
-		const double *r,
-		const double &q, 
-		const int &l,  
-		double *sj,    
-		double *sjp
-	);
-
-	/**
-	 * @brief return num eigenvalues of spherical bessel function
-	 * 
-	 * @param num [in] the number of eigenvalues
-	 * @param l [in] angular number
-	 * @param epsilon [in] the accuracy 
-	 * @param eigenvalue [out] the calculated eigenvalues
-	 * @param rcut [in] the cutoff the radial function
-	 */
+    static void Spherical_Bessel
+    (           
+        const int &msh, 
+        const double *r,
+        const double &q, 
+        const int &l,  
+        double *sj,    
+        double *sjp
+    );
+
+    /**
+     * @brief return num eigenvalues of spherical bessel function
+     * 
+     * @param num [in] the number of eigenvalues
+     * @param l [in] angular number
+     * @param epsilon [in] the accuracy 
+     * @param eigenvalue [out] the calculated eigenvalues
+     * @param rcut [in] the cutoff the radial function
+     */
     static void Spherical_Bessel_Roots
     (
         const int &num,
@@ -144,7 +144,7 @@ class Sphbes
 
     static double Spherical_Bessel_7(const int n, const double &x);
 
-	// Peize Lin change double to void 2019-05-01
+    // Peize Lin change double to void 2019-05-01
     static void BESSJY(double x, double xnu, double *rj, double *ry, double *rjp, double *ryp);
 
     static void BESCHB(double x, double *gam1, double *gam2, double *gampl, double *gammi);
diff --git a/source/source_base/math_ylmreal.cpp b/source/source_base/math_ylmreal.cpp
index 47415de44d1..acb158b3809 100644
--- a/source/source_base/math_ylmreal.cpp
+++ b/source/source_base/math_ylmreal.cpp
@@ -23,220 +23,220 @@ void YlmReal::rlylm
     const int lmax, 	
     const double& x,				
     const double& y,
-	const double& z, // g_cartesian_vec(x,y,z)
+    const double& z, // g_cartesian_vec(x,y,z)
     double* rly 	 // output
 )
 {
-	ModuleBase::timer::start("YlmReal","rlylm");
-
-	assert(lmax >= 0);
-
-	//get xy_dependence
-	assert(lmax <= 19);
-	
-	double Am[20];
-	double Bm[20];
-
-	// mohan add 2021-05-07
-	for(int i=0; i<20; ++i)
-	{
-		Am[i]=0.0;
-		Bm[i]=0.0;
-	}
-	
-	//ZEROS(Am, 20);
-	//ZEROS(Bm, 20);
-	
-	double x2, x3, x4, x5;
-	double y2, y3, y4, y5;
-	
-	x2 = x * x;
-	x3 = x2 * x;
-	x4 = x3 * x;
-	x5 = x4 * x;
-
-	y2 = y * y;
-	y3 = y2 * y;
-	y4 = y3 * y;
-	y5 = y4 * y;
-		
-	//x-y dependence
-	//Am
-	//Bm
-	for(int im = 0; im < lmax+1; im++)
-	{
-		if(im == 0)
-		{
-			Am[0] = 1.0; 
-			Bm[0] = 0.0;
-		}
-		else if(im == 1)
-		{
-			Am[1] = x; 
-			Bm[1] = y;
-		}
-		else if(im == 2)
-		{
-			Am[2] = x2- y2; 
-			Bm[2] = 2.0 * x * y;
-		}
-		else if(im == 3)
-		{
-			Am[3] = x3 - 3.0 * x * y2;
-			Bm[3] = 3.0 * x2 * y - y3;
-		}
-		else if(im == 4)
-		{
-			Am[4] = x4 - 6.0 * x2 * y2 + y4;
-			Bm[4] = 4.0 * (x3 * y - x * y3);
-		}
-		else if(im == 5)
-		{
-			Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
-			Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
-		}
-		else
-		{
-			for(int ip = 0; ip <= im; ip++)
-			{
-				double aux = Fact(im) / Fact(ip) / Fact(im - ip);
-				Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
-				Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
-			}
-		}
-	}
-			
-	//z dependence
-	double zdep[20][20];
-	
-	for(int il = 0; il < 20; il++)
-	{
-		for(int jl=0; jl < 20; jl++)
-		{
-			zdep[il][jl]=0.0; // mohan add 2021-05-07
-		}
+    ModuleBase::timer::start("YlmReal","rlylm");
+
+    assert(lmax >= 0);
+
+    //get xy_dependence
+    assert(lmax <= 19);
+    
+    double Am[20];
+    double Bm[20];
+
+    // mohan add 2021-05-07
+    for(int i=0; i<20; ++i)
+    {
+        Am[i]=0.0;
+        Bm[i]=0.0;
+    }
+    
+    //ZEROS(Am, 20);
+    //ZEROS(Bm, 20);
+    
+    double x2, x3, x4, x5;
+    double y2, y3, y4, y5;
+    
+    x2 = x * x;
+    x3 = x2 * x;
+    x4 = x3 * x;
+    x5 = x4 * x;
+
+    y2 = y * y;
+    y3 = y2 * y;
+    y4 = y3 * y;
+    y5 = y4 * y;
+        
+    //x-y dependence
+    //Am
+    //Bm
+    for(int im = 0; im < lmax+1; im++)
+    {
+        if(im == 0)
+        {
+            Am[0] = 1.0; 
+            Bm[0] = 0.0;
+        }
+        else if(im == 1)
+        {
+            Am[1] = x; 
+            Bm[1] = y;
+        }
+        else if(im == 2)
+        {
+            Am[2] = x2- y2; 
+            Bm[2] = 2.0 * x * y;
+        }
+        else if(im == 3)
+        {
+            Am[3] = x3 - 3.0 * x * y2;
+            Bm[3] = 3.0 * x2 * y - y3;
+        }
+        else if(im == 4)
+        {
+            Am[4] = x4 - 6.0 * x2 * y2 + y4;
+            Bm[4] = 4.0 * (x3 * y - x * y3);
+        }
+        else if(im == 5)
+        {
+            Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
+            Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
+        }
+        else
+        {
+            for(int ip = 0; ip <= im; ip++)
+            {
+                double aux = Fact(im) / Fact(ip) / Fact(im - ip);
+                Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
+                Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
+            }
+        }
+    }
+            
+    //z dependence
+    double zdep[20][20];
+    
+    for(int il = 0; il < 20; il++)
+    {
+        for(int jl=0; jl < 20; jl++)
+        {
+            zdep[il][jl]=0.0; // mohan add 2021-05-07
+        }
 //		ZEROS(zdep[il], 20);
-	}
-
-	double z2 = z * z;
-	double z3 = z2 * z;
-	double z4 = z3 * z;
-	//double z5 = z4 * z;
-	
-	double r = sqrt(x*x + y*y + z*z);
-	double r2 = r * r;
-	double r3 = r2 * r;
-	double r4 = r3 * r;
-	
-	for(int il = 0; il < lmax + 1; il++)
-	{
-		if(il == 0)
-		{
-			zdep[0][0] = 1.0;
-		}
-		else if(il == 1)
-		{
-			zdep[1][0] = z;
-			zdep[1][1] = 1.0;
-		}
-		else if(il == 2)
-		{
-			zdep[2][0] = 0.5 * (3.0 * z2 - r2);
-			zdep[2][1] = sqrt(3.0) * z;
-			zdep[2][2] = sqrt(3.0) * 0.5;
-		}
-		else if(il == 3)
-		{
-			zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
-			zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
-			zdep[3][2] = 0.5 * sqrt(15.0) * z;
-			zdep[3][3] = 0.25 * sqrt(10.0);
-		}
-		else if(il == 4)
-		{
-			zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
-			zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
-			zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
-			zdep[4][3] = sqrt(70.0) * 0.25 * z;
-			zdep[4][4] = sqrt(35.0) * 0.125;
-		}
-		else if(il == 5)
-		{
-			zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
-			zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
-			zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
-			zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
-			zdep[5][4] = 0.375 * sqrt(35.0) * z;
-			zdep[5][5] = 0.1875 * sqrt(14.0);
-		}
-		else
-		{
-			for(int im = 0; im <= il; im++)
-			{
-				int kmax = static_cast<int>( (il - im) / 2 );
-				for(int ik = 0; ik <= kmax; ik++)
-				{
-					int twok = 2 * ik;
-				
-					double gamma = 0.0;
-					double aux0, aux1, aux2, aux3;
-				
-					aux0 = pow(-1.0, ik) * pow(2.0, -il);
-					aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
-					aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
-					aux3 = Fact(il - twok) / Fact(il - twok - im);
-				
-					gamma = aux0 * aux1 * aux2 * aux3;
-					
-					assert(il - twok - im >= 0);
-					zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
-				}
-
-				if(im >= 1)
-				{
-					zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-					
-				}
-			}
-		}			
-	}
-
-	//calc
-	int ic = 0;
-
-	//special case for r=0
-	double rpi = r;
-	const double tiny =  1.0E-10;
-	if (rpi < tiny) rpi += tiny;
-	
-	for(int il = 0; il <= lmax; il++)
-	{
-		double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
-
-		double rl = pow(rpi, il);
-			
-		//m=0
-		rly[ic] = Am[0] * zdep[il][0] * fac / rl;
-		
-		ic++;
-		
-		//m ! = 0
-		for(int im = 1; im <= il; im++)
-		{
-			//m>0
-			rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac / rl;
-			
-			ic++;
-			
-			//m<0
-			rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac / rl;
-
-			ic++;
-		}
-	}
-
-	ModuleBase::timer::end("YlmReal","rlylm");
-	return;
+    }
+
+    double z2 = z * z;
+    double z3 = z2 * z;
+    double z4 = z3 * z;
+    //double z5 = z4 * z;
+    
+    double r = sqrt(x*x + y*y + z*z);
+    double r2 = r * r;
+    double r3 = r2 * r;
+    double r4 = r3 * r;
+    
+    for(int il = 0; il < lmax + 1; il++)
+    {
+        if(il == 0)
+        {
+            zdep[0][0] = 1.0;
+        }
+        else if(il == 1)
+        {
+            zdep[1][0] = z;
+            zdep[1][1] = 1.0;
+        }
+        else if(il == 2)
+        {
+            zdep[2][0] = 0.5 * (3.0 * z2 - r2);
+            zdep[2][1] = sqrt(3.0) * z;
+            zdep[2][2] = sqrt(3.0) * 0.5;
+        }
+        else if(il == 3)
+        {
+            zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
+            zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
+            zdep[3][2] = 0.5 * sqrt(15.0) * z;
+            zdep[3][3] = 0.25 * sqrt(10.0);
+        }
+        else if(il == 4)
+        {
+            zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
+            zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
+            zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
+            zdep[4][3] = sqrt(70.0) * 0.25 * z;
+            zdep[4][4] = sqrt(35.0) * 0.125;
+        }
+        else if(il == 5)
+        {
+            zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
+            zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
+            zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
+            zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
+            zdep[5][4] = 0.375 * sqrt(35.0) * z;
+            zdep[5][5] = 0.1875 * sqrt(14.0);
+        }
+        else
+        {
+            for(int im = 0; im <= il; im++)
+            {
+                int kmax = static_cast<int>( (il - im) / 2 );
+                for(int ik = 0; ik <= kmax; ik++)
+                {
+                    int twok = 2 * ik;
+                
+                    double gamma = 0.0;
+                    double aux0, aux1, aux2, aux3;
+                
+                    aux0 = pow(-1.0, ik) * pow(2.0, -il);
+                    aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
+                    aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
+                    aux3 = Fact(il - twok) / Fact(il - twok - im);
+                
+                    gamma = aux0 * aux1 * aux2 * aux3;
+                    
+                    assert(il - twok - im >= 0);
+                    zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
+                }
+
+                if(im >= 1)
+                {
+                    zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+                    
+                }
+            }
+        }			
+    }
+
+    //calc
+    int ic = 0;
+
+    //special case for r=0
+    double rpi = r;
+    const double tiny =  1.0E-10;
+    if (rpi < tiny) rpi += tiny;
+    
+    for(int il = 0; il <= lmax; il++)
+    {
+        double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
+
+        double rl = pow(rpi, il);
+            
+        //m=0
+        rly[ic] = Am[0] * zdep[il][0] * fac / rl;
+        
+        ic++;
+        
+        //m ! = 0
+        for(int im = 1; im <= il; im++)
+        {
+            //m>0
+            rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac / rl;
+            
+            ic++;
+            
+            //m<0
+            rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac / rl;
+
+            ic++;
+        }
+    }
+
+    ModuleBase::timer::end("YlmReal","rlylm");
+    return;
 }
 
 
@@ -276,19 +276,19 @@ void YlmReal::Ylm_Real2
 //----------------------------------------------------------
 //	Start CALC
 //----------------------------------------------------------
-	std::vector<double> rly(lmax2);
-	
-	for (int ig = 0; ig < ng; ig++)
-	{
-		rlylm (lmax, g[ig].x, g[ig].y, g[ig].z, rly.data());
-		
-		for (int lm = 0; lm < lmax2; lm++)
-		{
-			ylm (lm, ig) = rly[lm];
-		}
-	}
-
-	return;
+    std::vector<double> rly(lmax2);
+    
+    for (int ig = 0; ig < ng; ig++)
+    {
+        rlylm (lmax, g[ig].x, g[ig].y, g[ig].z, rly.data());
+        
+        for (int lm = 0; lm < lmax2; lm++)
+        {
+            ylm (lm, ig) = rly[lm];
+        }
+    }
+
+    return;
 }
 
 //==========================================================
@@ -406,8 +406,8 @@ void YlmReal::Ylm_Real
 // NAME : cost = cos(theta),theta and phi are polar angles
 // NAME : phi
 //----------------------------------------------------------
-	std::vector <double> cost(ng);
-	std::vector <double> phi(ng);
+    std::vector <double> cost(ng);
+    std::vector <double> phi(ng);
 
 #ifdef _OPENMP
 #pragma omp parallel for
@@ -529,10 +529,10 @@ void YlmReal::Ylm_Real
 #endif
             for (int i=0;i<ng;i++)
             {
-				double sinp, cosp;
+                double sinp, cosp;
                 ModuleBase::libm::sincos(m * phi[i], &sinp, &cosp);
                 ylm(lm, i) = same * p(m,l,i) * cosp;
-				ylm(lm + 1, i) = same * p(m,l,i) * sinp;
+                ylm(lm + 1, i) = same * p(m,l,i) * sinp;
             }
 
             // Y_lm, m < 0
@@ -543,20 +543,20 @@ void YlmReal::Ylm_Real
              *
             if(l==9 && m==8)
             {
-            	if(my_rank==0)
-            	{
-            		std::ofstream ofs("Log2.txt");
-            		for(int ig=0; ig<ng; ig++)
-            		{
-            			if(ig%1==0) ofs << "\n";
-            			ofs << std::setw(20) << same
-            				<< std::setw(20) << Fact(l - m)
-            				<< std::setw(20) << Fact(l + m)
-            				<< std::setw(20) << ylm(lm, ig);
-            		}
-            	}
-            	MPI_Barrier(MPI_COMM_WORLD);
-            	ModuleBase::QUIT();
+                if(my_rank==0)
+                {
+                    std::ofstream ofs("Log2.txt");
+                    for(int ig=0; ig<ng; ig++)
+                    {
+                        if(ig%1==0) ofs << "\n";
+                        ofs << std::setw(20) << same
+                            << std::setw(20) << Fact(l - m)
+                            << std::setw(20) << Fact(l + m)
+                            << std::setw(20) << ylm(lm, ig);
+                    }
+                }
+                MPI_Barrier(MPI_COMM_WORLD);
+                ModuleBase::QUIT();
             }
             */
 
@@ -566,33 +566,33 @@ void YlmReal::Ylm_Real
 
 
     /*	GlobalV::ofs_running<<"\n Unit Condition About Ylm_Real"<<std::endl;
-    	int count=0;
-    	for(int l=0; l<=lmax; l++)
-    	{
-    		for(int m=0; m<2*l+1; m++)
-    		{
-    			//  mohan debug 2009-03-03
-    			if(l==9 && m==15)
-    			{
-    				if(my_rank==0)
-    				{
-    					std::ofstream ofs("Log1.txt");
-    					for(int ig=0; ig<ng; ig++)
-    					{
-    						if(ig%6==0) ofs << "\n";
-    						ofs << std::setw(20) << ylm(count, ig);
-    					}
-    				}
-    				MPI_Barrier(MPI_COMM_WORLD);
-    				ModuleBase::QUIT();
-    			}
-    			double sum_before = 0.0;
-    			for(int ig=0; ig<ng; ig++)
-    			{
-    				sum_before += ylm(count, ig) * ylm(count, ig);
-    			}
-    			sum_before *= ModuleBase::FOUR_PI/ng;
-    			GlobalV::ofs_running<<std::setw(5)<<l<<std::setw(5)<<m<<std::setw(15)<<sum_before;
+        int count=0;
+        for(int l=0; l<=lmax; l++)
+        {
+            for(int m=0; m<2*l+1; m++)
+            {
+                //  mohan debug 2009-03-03
+                if(l==9 && m==15)
+                {
+                    if(my_rank==0)
+                    {
+                        std::ofstream ofs("Log1.txt");
+                        for(int ig=0; ig<ng; ig++)
+                        {
+                            if(ig%6==0) ofs << "\n";
+                            ofs << std::setw(20) << ylm(count, ig);
+                        }
+                    }
+                    MPI_Barrier(MPI_COMM_WORLD);
+                    ModuleBase::QUIT();
+                }
+                double sum_before = 0.0;
+                for(int ig=0; ig<ng; ig++)
+                {
+                    sum_before += ylm(count, ig) * ylm(count, ig);
+                }
+                sum_before *= ModuleBase::FOUR_PI/ng;
+                GlobalV::ofs_running<<std::setw(5)<<l<<std::setw(5)<<m<<std::setw(15)<<sum_before;
 
 
     //			for(int ig=0; ig<ng; ig++)
@@ -607,10 +607,10 @@ void YlmReal::Ylm_Real
     //			count++;
     //			GlobalV::ofs_running<<std::setw(15)<<sum*ModuleBase::FOUR_PI/ng;
 
-    			GlobalV::ofs_running<<std::endl;
-    		}
-    	}
-    	GlobalV::ofs_running<<std::endl;
+                GlobalV::ofs_running<<std::endl;
+            }
+        }
+        GlobalV::ofs_running<<std::endl;
     */
 
 
@@ -622,51 +622,51 @@ void YlmReal::grad_Ylm_Real
         const int lmax2, 		
         const int ng,				
         const ModuleBase::Vector3<double> *g, 
-		matrix &ylm,
+        matrix &ylm,
         matrix &dylmx,
-		matrix &dylmy,
-		matrix &dylmz	
+        matrix &dylmy,
+        matrix &dylmz	
     )
 {
-	ModuleBase::Ylm::set_coefficients();
-	const int lmax = int(sqrt( double(lmax2) ) + 0.1) - 1;
-	std::vector<double> tmpylm((lmax2+1) * (lmax2+1));
-	std::vector<double> tmpgylm((lmax2+1) * (lmax2+1) * 3);
+    ModuleBase::Ylm::set_coefficients();
+    const int lmax = int(sqrt( double(lmax2) ) + 0.1) - 1;
+    std::vector<double> tmpylm((lmax2+1) * (lmax2+1));
+    std::vector<double> tmpgylm((lmax2+1) * (lmax2+1) * 3);
 
-	for (int ig = 0;ig < ng;ig++)
+    for (int ig = 0;ig < ng;ig++)
     {
-		ModuleBase::Vector3<double> gg = g[ig];
+        ModuleBase::Vector3<double> gg = g[ig];
         double gmod = gg.norm();
         if (gmod < 1.0e-9)
         {
-			for(int lm = 0 ; lm < lmax2 ; ++lm)
-			{
-				if(lm == 0) 
-					ylm(lm,ig) = ModuleBase::SQRT_INVERSE_FOUR_PI;
-				else	
-					ylm(lm,ig) = 0;
-				dylmx(lm,ig) = dylmy(lm,ig) = dylmz(lm,ig) = 0;
-			}
-		}
-		else
-		{
-			Ylm::grad_rl_sph_harm(lmax2, gg.x, gg.y, gg.z, tmpylm.data(), tmpgylm.data());
-			int lm = 0;
-			for(int il = 0 ; il <= lmax ; ++il)
-			{
-				for(int im = 0; im < 2*il+1; ++im, ++lm)
-				{
-					double rlylm = tmpylm[lm];
-					ylm(lm,ig) = rlylm / pow(gmod,il);
-					dylmx(lm,ig) = ( tmpgylm[lm*3]     - il*rlylm * gg.x / pow(gmod,2) )/pow(gmod,il);
-					dylmy(lm,ig) = ( tmpgylm[lm*3 + 1] - il*rlylm * gg.y / pow(gmod,2) )/pow(gmod,il);
-					dylmz(lm,ig) = ( tmpgylm[lm*3 + 2] - il*rlylm * gg.z / pow(gmod,2) )/pow(gmod,il);
-				}
-			}
-			
-		}
-	}
-	return;
+            for(int lm = 0 ; lm < lmax2 ; ++lm)
+            {
+                if(lm == 0) 
+                    ylm(lm,ig) = ModuleBase::SQRT_INVERSE_FOUR_PI;
+                else	
+                    ylm(lm,ig) = 0;
+                dylmx(lm,ig) = dylmy(lm,ig) = dylmz(lm,ig) = 0;
+            }
+        }
+        else
+        {
+            Ylm::grad_rl_sph_harm(lmax2, gg.x, gg.y, gg.z, tmpylm.data(), tmpgylm.data());
+            int lm = 0;
+            for(int il = 0 ; il <= lmax ; ++il)
+            {
+                for(int im = 0; im < 2*il+1; ++im, ++lm)
+                {
+                    double rlylm = tmpylm[lm];
+                    ylm(lm,ig) = rlylm / pow(gmod,il);
+                    dylmx(lm,ig) = ( tmpgylm[lm*3]     - il*rlylm * gg.x / pow(gmod,2) )/pow(gmod,il);
+                    dylmy(lm,ig) = ( tmpgylm[lm*3 + 1] - il*rlylm * gg.y / pow(gmod,2) )/pow(gmod,il);
+                    dylmz(lm,ig) = ( tmpgylm[lm*3 + 2] - il*rlylm * gg.z / pow(gmod,2) )/pow(gmod,il);
+                }
+            }
+            
+        }
+    }
+    return;
 }
 
 
diff --git a/source/source_base/math_ylmreal.h b/source/source_base/math_ylmreal.h
index 9643196a21e..b84dc911260 100644
--- a/source/source_base/math_ylmreal.h
+++ b/source/source_base/math_ylmreal.h
@@ -9,19 +9,19 @@ namespace ModuleBase
 
 class YlmReal 
 {
-	public:
+    public:
 
     YlmReal();
     ~YlmReal();
 
-	/**
-	 * @brief spherical harmonic function (real form) an array of vectors
-	 * 
-	 * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
-	 * @param ng [in] the number of vectors
-	 * @param g [in] an array of vectors
-	 * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
-	 */
+    /**
+     * @brief spherical harmonic function (real form) an array of vectors
+     * 
+     * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
+     * @param ng [in] the number of vectors
+     * @param g [in] an array of vectors
+     * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
+     */
     static void Ylm_Real
     (
         const int lmax2, 		
@@ -31,71 +31,71 @@ class YlmReal
     );
 
     /**
-	 * @brief spherical harmonic function (real form) an array
-	 *
-	 * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
-	 * @param ng [in] the number of vectors
-	 * @param g [in] an array of vectors
-	 * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
-	 */
-	template <typename FPTYPE, typename Device>
+     * @brief spherical harmonic function (real form) an array
+     *
+     * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
+     * @param ng [in] the number of vectors
+     * @param g [in] an array of vectors
+     * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
+     */
+    template <typename FPTYPE, typename Device>
     static void Ylm_Real(Device * ctx, const int lmax2, const int ng, const FPTYPE *g, FPTYPE * ylm);
 
-	/**
-	 * @brief gradient of spherical harmonic function (real form) an array of vectors
-	 * 
-	 * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
-	 * @param ng [in] the number of vectors
-	 * @param g [in] an array of vectors
-	 * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
-	 * @param dylmx/dylmy/dylmz [out] \nabla Ylm; column index represent vector, row index represent dY00/dxyz, dY10/dxyz,...;
-	 */
+    /**
+     * @brief gradient of spherical harmonic function (real form) an array of vectors
+     * 
+     * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
+     * @param ng [in] the number of vectors
+     * @param g [in] an array of vectors
+     * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
+     * @param dylmx/dylmy/dylmz [out] \nabla Ylm; column index represent vector, row index represent dY00/dxyz, dY10/dxyz,...;
+     */
     static void grad_Ylm_Real
     (
         const int lmax2, 		
         const int ng,				
         const ModuleBase::Vector3<double> *g, 
-		matrix &ylm,
+        matrix &ylm,
         matrix &dylmx,
-		matrix &dylmy,
-		matrix &dylmz	
+        matrix &dylmy,
+        matrix &dylmz	
+    );
+    
+    /**
+     * @brief spherical harmonic function (Herglotz generating form) of an array of vectors
+     * 
+     * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
+     * @param ng [in] the number of vectors
+     * @param g [in] an array of vectors
+     * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
+     */
+    static void Ylm_Real2
+    (
+        const int lmax2, 		
+        const int ng,				
+        const ModuleBase::Vector3<double> *g, 
+        matrix &ylm 		
     );
-	
-	/**
-	 * @brief spherical harmonic function (Herglotz generating form) of an array of vectors
-	 * 
-	 * @param lmax2 [in] lmax2 = (lmax + 1)^2 ; lmax = angular quantum number
-	 * @param ng [in] the number of vectors
-	 * @param g [in] an array of vectors
-	 * @param ylm [out] Ylm; column index represent vector, row index represent Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...;
-	 */
-	static void Ylm_Real2
-	(
-    	const int lmax2, 		
-    	const int ng,				
-    	const ModuleBase::Vector3<double> *g, 
-    	matrix &ylm 		
-	);
 
-	/**
-	 * @brief spherical harmonic function (Herglotz generating form) of a vector
-	 * 
-	 * @param lmax [in] maximum angular quantum number
-	 * @param x [in] x part of the vector
-	 * @param y [in] y part of the vector
-	 * @param z [in] z part of the vector
-	 * @param rly [in] Ylm, Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...
-	 */
-	static void rlylm
-	(
-    	const int lmax, 	
-    	const double& x,				
-    	const double& y,
-		const double& z, 
-    	double* rly 
-	);
+    /**
+     * @brief spherical harmonic function (Herglotz generating form) of a vector
+     * 
+     * @param lmax [in] maximum angular quantum number
+     * @param x [in] x part of the vector
+     * @param y [in] y part of the vector
+     * @param z [in] z part of the vector
+     * @param rly [in] Ylm, Y00, Y10, Y11, Y1-1, Y20,Y21,Y2-1,Y22.Y2-2,...
+     */
+    static void rlylm
+    (
+        const int lmax, 	
+        const double& x,				
+        const double& y,
+        const double& z, 
+        double* rly 
+    );
 
-	private:
+    private:
 
     static long double Fact(const int n);
     static int Semi_Fact(const int n);
diff --git a/source/source_base/mathzone_add1.cpp b/source/source_base/mathzone_add1.cpp
index 7f05961265e..67f1afff785 100644
--- a/source/source_base/mathzone_add1.cpp
+++ b/source/source_base/mathzone_add1.cpp
@@ -40,376 +40,376 @@ Mathzone_Add1::~Mathzone_Add1()
 
 double Mathzone_Add1::factorial (const int& l)
 {
-	if (l == 0 || l == 1) return 1.0;	
-	else return l*factorial(l-1);
+    if (l == 0 || l == 1) return 1.0;	
+    else return l*factorial(l-1);
 }
 
 double Mathzone_Add1::dualfac (const int& l)
 {
-	if (l == -1 || l == 0) return 1.0;
-	else return l * dualfac (l-2); 
+    if (l == -1 || l == 0) return 1.0;
+    else return l * dualfac (l-2); 
 }
 
 
 void Mathzone_Add1::SplineD2 // modified by pengfei 13-8-8 add second derivative as a  condition
 (
- 	const double *rad,
-	const double *rad_f,
-	const int& mesh,
-	const double &yp1, // if yp1 > ypmax, consider the second derivative
-	const double &ypn, 
-	double* y2
+    const double *rad,
+    const double *rad_f,
+    const int& mesh,
+    const double &yp1, // if yp1 > ypmax, consider the second derivative
+    const double &ypn, 
+    double* y2
 )
 {
-	ModuleBase::timer::start("Mathzone_Add1","SplineD2");
-	
-	double dx1 = 0.0, dx2 = 0.0, dy1 = 0.0, dy2 = 0.0, p = 0.0, qn = 0.0, sig = 0.0, un = 0.0;
-	double * u = nullptr;
-	
-	u = new double[mesh-1];
-	const double ypmax = 99999.00;
-	
-	if (yp1 > ypmax) 
-	{       
-		y2[0] = 0.0;
-		u[0] = 0.0;
-	}
-	else
-	{
-		y2[0] = -0.5;	
-		
-		dx1 = rad[1] - rad[0];
-		dy1 = rad_f[1] - rad_f[0];
-
-		u[0] = ( 3.0 / dx1 ) * (dy1 / dx1 - yp1);
-	}
-	
-	for(int i = 1; i < mesh-1 ; i++)
-	{
-		dx1 = rad[i] - rad[i-1];
-		dx2 = rad[i+1] - rad[i-1];
-		dy1 = rad_f[i+1] - rad_f[i];
-		dy2 = rad_f[i] - rad_f[i-1];
-		
-		sig = dx1 / dx2;
-
-		p = sig * y2[i-1] + 2.0;
-		y2[i] = (sig - 1.0) / p;
-		
-		u[i] = dy1 / (dx2 - dx1) - dy2 / dx1;
-		u[i] = (6.0 * u[i] / dx2 - sig * u[i-1]) / p;
-	}
-	
-	if (ypn > ypmax)
-	{
-		qn = un = 0.0;
-	}
-	else
-	{
-		dx1 = rad[mesh-1] - rad[mesh-2];
-		dy1 = rad_f[mesh-1] - rad_f[mesh-2];
-		
-		qn = 0.5;
-		un = 3.0 / dx1 * (ypn - dy1 / dx1);
-	}
-
-	y2[mesh-1] = (un - qn * u[mesh-2]) / (qn * y2[mesh-2] + 1.0);
-	
-	for(int i = mesh-2; i >= 0; i--)
-	{
-		y2[i] = y2[i] * y2[i+1] + u[i];
-	}
-
-	delete[] u;
-
-	ModuleBase::timer::end("Mathzone_Add1","SplineD2");
+    ModuleBase::timer::start("Mathzone_Add1","SplineD2");
+    
+    double dx1 = 0.0, dx2 = 0.0, dy1 = 0.0, dy2 = 0.0, p = 0.0, qn = 0.0, sig = 0.0, un = 0.0;
+    double * u = nullptr;
+    
+    u = new double[mesh-1];
+    const double ypmax = 99999.00;
+    
+    if (yp1 > ypmax) 
+    {       
+        y2[0] = 0.0;
+        u[0] = 0.0;
+    }
+    else
+    {
+        y2[0] = -0.5;	
+        
+        dx1 = rad[1] - rad[0];
+        dy1 = rad_f[1] - rad_f[0];
+
+        u[0] = ( 3.0 / dx1 ) * (dy1 / dx1 - yp1);
+    }
+    
+    for(int i = 1; i < mesh-1 ; i++)
+    {
+        dx1 = rad[i] - rad[i-1];
+        dx2 = rad[i+1] - rad[i-1];
+        dy1 = rad_f[i+1] - rad_f[i];
+        dy2 = rad_f[i] - rad_f[i-1];
+        
+        sig = dx1 / dx2;
+
+        p = sig * y2[i-1] + 2.0;
+        y2[i] = (sig - 1.0) / p;
+        
+        u[i] = dy1 / (dx2 - dx1) - dy2 / dx1;
+        u[i] = (6.0 * u[i] / dx2 - sig * u[i-1]) / p;
+    }
+    
+    if (ypn > ypmax)
+    {
+        qn = un = 0.0;
+    }
+    else
+    {
+        dx1 = rad[mesh-1] - rad[mesh-2];
+        dy1 = rad_f[mesh-1] - rad_f[mesh-2];
+        
+        qn = 0.5;
+        un = 3.0 / dx1 * (ypn - dy1 / dx1);
+    }
+
+    y2[mesh-1] = (un - qn * u[mesh-2]) / (qn * y2[mesh-2] + 1.0);
+    
+    for(int i = mesh-2; i >= 0; i--)
+    {
+        y2[i] = y2[i] * y2[i+1] + u[i];
+    }
+
+    delete[] u;
+
+    ModuleBase::timer::end("Mathzone_Add1","SplineD2");
 }
 
 // Peize Lin add openmp 2019-12-13	
 void Mathzone_Add1::Cubic_Spline_Interpolation
 (
- 	const double * const rad,
-	const double * const rad_f,
-	const double * const y2,
-	const int& mesh,
-	const double * const r,
-	const int& rsize,
-	double * const y,
-	double * const dy
+    const double * const rad,
+    const double * const rad_f,
+    const double * const y2,
+    const int& mesh,
+    const double * const r,
+    const int& rsize,
+    double * const y,
+    double * const dy
 )
 {	
-	ModuleBase::timer::start("Mathzone","cubic_spline");
+    ModuleBase::timer::start("Mathzone","cubic_spline");
 
 #ifdef _OPENMP
-	#pragma omp parallel for schedule(static)
+    #pragma omp parallel for schedule(static)
 #endif
-	for(int m = 0; m < rsize ; m++)
-	{
-		int klo = 0;
-		int khi = mesh-1;
-		while (khi - klo > 1)
-		{
-			const int k = (khi + klo) / 2 ;
-			if(rad[k] > r[m]) khi = k;
-			else klo = k;
-		}
-
-		const double h = rad[khi] - rad[klo];
-		if(h == 0.0) 
-		{
-			std::cout << "Cubic_Spline_Interpolation, h == 0.0 so that cannot be divided" << std::endl;
-			//ModuleBase::WARNING_QUIT("Cubic_Spline_Interpolation","h == 0.0 so that cannot be divided");
-			exit(0);
-		}
-
-		const double a = (rad[khi] - r[m]) / h;
-		const double b = (r[m] - rad[klo]) / h;
-		
-		const double dy_tmp = (rad_f[khi] - rad_f[klo]) / h - 
-						(3.0 * a * a - 1.0) / 6.0 * h * y2[klo] + 
-										( 3.0 * b * b - 1.0) / 6.0 * h * y2[khi];
-		dy[m] = dy_tmp;
-		const double y_tmp = a * rad_f[klo] + b * rad_f[khi] + ((a*a*a - a) * y2[klo] + (b*b*b - b) * y2[khi]) * (h*h) / 6.0;
-		y[m] = y_tmp;
-		//const double ddy_tmp = a * y2[klo] + b * y2 [khi];
-		//ddy[m] = ddy_tmp;
-	}
-
-	ModuleBase::timer::end("Mathzone","cubic_spline");
+    for(int m = 0; m < rsize ; m++)
+    {
+        int klo = 0;
+        int khi = mesh-1;
+        while (khi - klo > 1)
+        {
+            const int k = (khi + klo) / 2 ;
+            if(rad[k] > r[m]) khi = k;
+            else klo = k;
+        }
+
+        const double h = rad[khi] - rad[klo];
+        if(h == 0.0) 
+        {
+            std::cout << "Cubic_Spline_Interpolation, h == 0.0 so that cannot be divided" << std::endl;
+            //ModuleBase::WARNING_QUIT("Cubic_Spline_Interpolation","h == 0.0 so that cannot be divided");
+            exit(0);
+        }
+
+        const double a = (rad[khi] - r[m]) / h;
+        const double b = (r[m] - rad[klo]) / h;
+        
+        const double dy_tmp = (rad_f[khi] - rad_f[klo]) / h - 
+                        (3.0 * a * a - 1.0) / 6.0 * h * y2[klo] + 
+                                        ( 3.0 * b * b - 1.0) / 6.0 * h * y2[khi];
+        dy[m] = dy_tmp;
+        const double y_tmp = a * rad_f[klo] + b * rad_f[khi] + ((a*a*a - a) * y2[klo] + (b*b*b - b) * y2[khi]) * (h*h) / 6.0;
+        y[m] = y_tmp;
+        //const double ddy_tmp = a * y2[klo] + b * y2 [khi];
+        //ddy[m] = ddy_tmp;
+    }
+
+    ModuleBase::timer::end("Mathzone","cubic_spline");
 }
 
 /// Interpolation for Numerical Orbitals
 double Mathzone_Add1::Uni_RadialF
 (
-	const double* old_phi,
-	const int& msh,
-	const double& dr,
-	const double& newr
+    const double* old_phi,
+    const int& msh,
+    const double& dr,
+    const double& newr
 )
 {
-  	double h1 = 0.0, h2 = 0.0, h3 = 0.0, f1 = 0.0, f2 = 0.0, f3 = 0.0, f4 = 0.0;
-  	double g1 = 0.0, g2 = 0.0, x1 = 0.0, x2 = 0.0, y1 = 0.0, y2 = 0.0, f = 0.0;
-  	double result = 0.0;
-	double rmax = (msh-1) * dr;
-
-  	if (newr < 0.0)
-  	{  
-		throw std::runtime_error("newr should >= 0. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
-
-  	}
-  	else if ( rmax <= newr	) 
-	{
-		f = 0.0;
-	}
-  	else
-  	{
-		// the old position. 
-		const int m = static_cast<int> (newr / dr) + 1;
+    double h1 = 0.0, h2 = 0.0, h3 = 0.0, f1 = 0.0, f2 = 0.0, f3 = 0.0, f4 = 0.0;
+    double g1 = 0.0, g2 = 0.0, x1 = 0.0, x2 = 0.0, y1 = 0.0, y2 = 0.0, f = 0.0;
+    double result = 0.0;
+    double rmax = (msh-1) * dr;
+
+    if (newr < 0.0)
+    {  
+        throw std::runtime_error("newr should >= 0. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
+
+    }
+    else if ( rmax <= newr	) 
+    {
+        f = 0.0;
+    }
+    else
+    {
+        // the old position. 
+        const int m = static_cast<int> (newr / dr) + 1;
 
        // Spline like interpolation
-    	if (m == 1)
-		{
-      		h2 = dr;
-      		h3 = dr;
-
-      		f2 = old_phi[m-1];
-      		f3 = old_phi[m];
-      		f4 = old_phi[m+1];
-
-      		h1 = -(h2+h3);
-      		f1 = f4;
-    	}
-    	else if (m == (msh-1))
-		{
-      		h1 = dr;
-      		h2 = dr;
-
-      		f1 = old_phi[m-2];
-      		f2 = old_phi[m-1];
-      		f3 = old_phi[m];
-
-      		h3 = -(h1+h2);
-      		f4 = f1;
-    	}
-    	else
-		{
-			h1 = dr;
-      		h2 = dr;
-      		h3 = dr;
-
-      		f1 = old_phi[m-2];
-      		f2 = old_phi[m-1];
-      		f3 = old_phi[m];
-      		f4 = old_phi[m+1];
-    	}
+        if (m == 1)
+        {
+            h2 = dr;
+            h3 = dr;
+
+            f2 = old_phi[m-1];
+            f3 = old_phi[m];
+            f4 = old_phi[m+1];
+
+            h1 = -(h2+h3);
+            f1 = f4;
+        }
+        else if (m == (msh-1))
+        {
+            h1 = dr;
+            h2 = dr;
+
+            f1 = old_phi[m-2];
+            f2 = old_phi[m-1];
+            f3 = old_phi[m];
+
+            h3 = -(h1+h2);
+            f4 = f1;
+        }
+        else
+        {
+            h1 = dr;
+            h2 = dr;
+            h3 = dr;
+
+            f1 = old_phi[m-2];
+            f2 = old_phi[m-1];
+            f3 = old_phi[m];
+            f4 = old_phi[m+1];
+        }
 
         // Calculate the value at newr
 
-    	g1 = ((f3-f2)*h1/h2 + (f2-f1)*h2/h1)/(h1+h2);
-    	g2 = ((f4-f3)*h2/h3 + (f3-f2)*h3/h2)/(h2+h3);
+        g1 = ((f3-f2)*h1/h2 + (f2-f1)*h2/h1)/(h1+h2);
+        g2 = ((f4-f3)*h2/h3 + (f3-f2)*h3/h2)/(h2+h3);
 
-    	x1 = newr - (m-1)*dr;
-   	 	x2 = newr - m*dr;
-    	y1 = x1/h2;
-    	y2 = x2/h2;
+        x1 = newr - (m-1)*dr;
+        x2 = newr - m*dr;
+        y1 = x1/h2;
+        y2 = x2/h2;
 
-    	f =  y2*y2*(3.0*f2 + h2*g1 + (2.0*f2 + h2*g1)*y2)
-       	   + y1*y1*(3.0*f3 - h2*g2 - (2.0*f3 - h2*g2)*y1);
-  	} 
-  	result = f;
+        f =  y2*y2*(3.0*f2 + h2*g1 + (2.0*f2 + h2*g1)*y2)
+           + y1*y1*(3.0*f3 - h2*g2 - (2.0*f3 - h2*g2)*y1);
+    } 
+    result = f;
 
-  	return result;
+    return result;
 }
 
 void Mathzone_Add1::Uni_Deriv_Phi
 (
-	const double *radf,
-	const int &mesh,
-	const double &dr,
-	const int &nd,
-	double *phind
+    const double *radf,
+    const int &mesh,
+    const double &dr,
+    const int &nd,
+    double *phind
 )
 {
-	ModuleBase::timer::start("Mathzone_Add1", "Uni_Deriv_Phi");
-	int FFT_NR = 2*mesh-1;  // FFT_NR = 16019
-	// std::cout << "\n mesh=" << mesh << ", radf[8010]=" << radf[8010] <<  ", radf[8009]=" << radf[8009] ;
-	// mesh=8010, radf[8010]=4.396478951532926e-01, radf[8009]=0.000000000000000e+00
+    ModuleBase::timer::start("Mathzone_Add1", "Uni_Deriv_Phi");
+    int FFT_NR = 2*mesh-1;  // FFT_NR = 16019
+    // std::cout << "\n mesh=" << mesh << ", radf[8010]=" << radf[8010] <<  ", radf[8009]=" << radf[8009] ;
+    // mesh=8010, radf[8010]=4.396478951532926e-01, radf[8009]=0.000000000000000e+00
 
     fftw_complex *fft_phir = new fftw_complex[FFT_NR];
     fftw_complex *fft_phik = new fftw_complex[FFT_NR];
     fftw_complex *fft_ndphik = new fftw_complex[FFT_NR];
     fftw_complex *fft_ndphir = new fftw_complex[FFT_NR];
-	fftw_plan p1;
-	fftw_plan p2;
-
-	////CAREFUL: POINT 0 is OF GOOD IMPORTANCE	
-	//for (int ir = 0; ir < FFT_NR/2; ++ir)
-	//{
-		//fft_phir[ir].re = radf[ir];
-		//fft_phir[ir].im = 0.0;
-	//}
-
-	//for (int ir = FFT_NR/2; ir < FFT_NR; ++ir)
-	//{
-		//int jr = FFT_NR - ir;
-		//fft_phir[ir].re = radf[jr];
-		//fft_phir[ir].im = 0.0;
-	//}
-	//
-	// second call: different value at [8010]; FFT_NR = 16019, FFT_NR/2=8009 :: 
-	// CAREFUL: POINT 0 is OF GOOD IMPORTANCE	
-	for (int ir = 0; ir < FFT_NR/2; ++ir)	   // ik = 0    1    ... 8008
-	{
-		c_re(fft_phir[ir]) = radf[ir];
-		c_im(fft_phir[ir]) = 0.0;
-	}
-
-	for (int ir = FFT_NR/2; ir < FFT_NR; ++ir) // ir = 8009 8010 ... 16018
-	{
-		//int jr = FFT_NR - ir ;			   // jr = 8010 8009 ... 1  
-		int jr = FFT_NR - ir -1 ;			//     ->  8009 8008 ... 0
-		c_re(fft_phir[ir]) = radf[jr];
-		c_im(fft_phir[ir]) = 0.0;
-	}
-
-	// FFTW
+    fftw_plan p1;
+    fftw_plan p2;
+
+    ////CAREFUL: POINT 0 is OF GOOD IMPORTANCE	
+    //for (int ir = 0; ir < FFT_NR/2; ++ir)
+    //{
+        //fft_phir[ir].re = radf[ir];
+        //fft_phir[ir].im = 0.0;
+    //}
+
+    //for (int ir = FFT_NR/2; ir < FFT_NR; ++ir)
+    //{
+        //int jr = FFT_NR - ir;
+        //fft_phir[ir].re = radf[jr];
+        //fft_phir[ir].im = 0.0;
+    //}
+    //
+    // second call: different value at [8010]; FFT_NR = 16019, FFT_NR/2=8009 :: 
+    // CAREFUL: POINT 0 is OF GOOD IMPORTANCE	
+    for (int ir = 0; ir < FFT_NR/2; ++ir)	   // ik = 0    1    ... 8008
+    {
+        c_re(fft_phir[ir]) = radf[ir];
+        c_im(fft_phir[ir]) = 0.0;
+    }
+
+    for (int ir = FFT_NR/2; ir < FFT_NR; ++ir) // ir = 8009 8010 ... 16018
+    {
+        //int jr = FFT_NR - ir ;			   // jr = 8010 8009 ... 1  
+        int jr = FFT_NR - ir -1 ;			//     ->  8009 8008 ... 0
+        c_re(fft_phir[ir]) = radf[jr];
+        c_im(fft_phir[ir]) = 0.0;
+    }
+
+    // FFTW
 #if defined __FFTW3
-	//std::cout << "\n Call FFTW3 ";
-	p1 = fftw_plan_dft_1d(FFT_NR, fft_phir, fft_phik, FFTW_FORWARD, FFTW_ESTIMATE);
-	fftw_execute(p1);
-	//fftw_destroy_plan(p1);
+    //std::cout << "\n Call FFTW3 ";
+    p1 = fftw_plan_dft_1d(FFT_NR, fft_phir, fft_phik, FFTW_FORWARD, FFTW_ESTIMATE);
+    fftw_execute(p1);
+    //fftw_destroy_plan(p1);
 #elif defined __FFTW2
-	//std::cout << "\n Call FFTW2 ";
-	p1 = fftw_create_plan(FFT_NR, FFTW_FORWARD, FFTW_ESTIMATE);
-	fftw_one(p1, fft_phir, fft_phik);
-	//fftw_destroy_plan(p1);
+    //std::cout << "\n Call FFTW2 ";
+    p1 = fftw_create_plan(FFT_NR, FFTW_FORWARD, FFTW_ESTIMATE);
+    fftw_one(p1, fft_phir, fft_phik);
+    //fftw_destroy_plan(p1);
 #endif
 
-	
-	double dk_uniform = ModuleBase::TWO_PI / FFT_NR / dr;
-	
-	//for (int ik = 0; ik < FFT_NR/2; ik++)
-	//{
-		//double kp = ik * dk_uniform;
-		//fft_ndphik[ik].re = pow(kp, nd) * fft_phik[ik].re;
-		//fft_ndphik[ik].im = 0.0;
-	//}
-	
-	//for (int ik = FFT_NR/2; ik < FFT_NR; ik++)
-	//{
-		//double kp = -(FFT_NR - ik)* dk_uniform;
-		//fft_ndphik[ik].re = pow(kp, nd) * fft_phik[ik].re;
-		//fft_ndphik[ik].im = 0.0;
-	//}
-
-	for (int ik = 0; ik < FFT_NR/2; ik++)				// ik = 0    1    ... 8008
-	{
-		double kp = ik * dk_uniform;
-		c_re(fft_ndphik[ik]) = pow(kp, nd) * c_re(fft_phik[ik]);
-		c_im(fft_ndphik[ik]) = 0.0;
-	}
-	for (int ik = FFT_NR/2; ik < FFT_NR; ik++)			// ik = 8009 8010 ... 16018
-	{
-		//double kp = -(FFT_NR - ik )* dk_uniform;		//(...)  = 8010 8009 ... 1  
-		double kp = -(FFT_NR - ik -1)* dk_uniform;		//(...) -> 8009 8008 ... 0
-		c_re(fft_ndphik[ik]) = pow(kp, nd) * c_re(fft_phik[ik]);
-		c_im(fft_ndphik[ik]) = 0.0;
-	}
+    
+    double dk_uniform = ModuleBase::TWO_PI / FFT_NR / dr;
+    
+    //for (int ik = 0; ik < FFT_NR/2; ik++)
+    //{
+        //double kp = ik * dk_uniform;
+        //fft_ndphik[ik].re = pow(kp, nd) * fft_phik[ik].re;
+        //fft_ndphik[ik].im = 0.0;
+    //}
+    
+    //for (int ik = FFT_NR/2; ik < FFT_NR; ik++)
+    //{
+        //double kp = -(FFT_NR - ik)* dk_uniform;
+        //fft_ndphik[ik].re = pow(kp, nd) * fft_phik[ik].re;
+        //fft_ndphik[ik].im = 0.0;
+    //}
+
+    for (int ik = 0; ik < FFT_NR/2; ik++)				// ik = 0    1    ... 8008
+    {
+        double kp = ik * dk_uniform;
+        c_re(fft_ndphik[ik]) = pow(kp, nd) * c_re(fft_phik[ik]);
+        c_im(fft_ndphik[ik]) = 0.0;
+    }
+    for (int ik = FFT_NR/2; ik < FFT_NR; ik++)			// ik = 8009 8010 ... 16018
+    {
+        //double kp = -(FFT_NR - ik )* dk_uniform;		//(...)  = 8010 8009 ... 1  
+        double kp = -(FFT_NR - ik -1)* dk_uniform;		//(...) -> 8009 8008 ... 0
+        c_re(fft_ndphik[ik]) = pow(kp, nd) * c_re(fft_phik[ik]);
+        c_im(fft_ndphik[ik]) = 0.0;
+    }
 
 #if defined __FFTW3
-	p2 = fftw_plan_dft_1d(FFT_NR, fft_ndphik, fft_ndphir, FFTW_BACKWARD, FFTW_ESTIMATE);
-	fftw_execute(p2);
-	//fftw_destroy_plan(p2);
+    p2 = fftw_plan_dft_1d(FFT_NR, fft_ndphik, fft_ndphir, FFTW_BACKWARD, FFTW_ESTIMATE);
+    fftw_execute(p2);
+    //fftw_destroy_plan(p2);
 #elif defined __FFTW2
-	p2 = fftw_create_plan(FFT_NR, FFTW_BACKWARD, FFTW_ESTIMATE);
-	fftw_one(p2, fft_ndphik, fft_ndphir);
-	//fftw_destroy_plan(p2);
+    p2 = fftw_create_plan(FFT_NR, FFTW_BACKWARD, FFTW_ESTIMATE);
+    fftw_one(p2, fft_ndphik, fft_ndphir);
+    //fftw_destroy_plan(p2);
 #endif
 
-	bool is_re = true;
-	double fac = 0.0;
-	if (nd % 4 == 0) 
-	{
-		is_re = true; 
-		fac = 1.0;
-	}
-	else if (nd % 4 == 1)
-	{
-		is_re = false;
-		fac = -1.0;
-	}
-	else if (nd % 4 == 2)
-	{
-		is_re = true;
-		fac = -1.0;
-	}
-	else
-	{
-		is_re = false;
-		fac = 1.0;
-	}
-
-	for (int ir = 0; ir < mesh; ir++)
-	{
-		if (is_re)
-		{
-			phind[ir] = fac * c_re(fft_ndphir[ir]) / FFT_NR;
-		}
-		else
-		{
-			phind[ir] = fac * c_im(fft_ndphir[ir]) / FFT_NR;
-		}
-	}
-	
-	fftw_destroy_plan (p1);
-	fftw_destroy_plan (p2);
+    bool is_re = true;
+    double fac = 0.0;
+    if (nd % 4 == 0) 
+    {
+        is_re = true; 
+        fac = 1.0;
+    }
+    else if (nd % 4 == 1)
+    {
+        is_re = false;
+        fac = -1.0;
+    }
+    else if (nd % 4 == 2)
+    {
+        is_re = true;
+        fac = -1.0;
+    }
+    else
+    {
+        is_re = false;
+        fac = 1.0;
+    }
+
+    for (int ir = 0; ir < mesh; ir++)
+    {
+        if (is_re)
+        {
+            phind[ir] = fac * c_re(fft_ndphir[ir]) / FFT_NR;
+        }
+        else
+        {
+            phind[ir] = fac * c_im(fft_ndphir[ir]) / FFT_NR;
+        }
+    }
+    
+    fftw_destroy_plan (p1);
+    fftw_destroy_plan (p2);
 
     delete [] fft_phir;
     delete [] fft_phik;
     delete [] fft_ndphik;
     delete [] fft_ndphir;
-	
-	ModuleBase::timer::end("Mathzone_Add1", "Uni_Deriv_Phi");
+    
+    ModuleBase::timer::end("Mathzone_Add1", "Uni_Deriv_Phi");
 }
 
 }
diff --git a/source/source_base/matrix.cpp b/source/source_base/matrix.cpp
index eaa7c304061..fb036438ce5 100644
--- a/source/source_base/matrix.cpp
+++ b/source/source_base/matrix.cpp
@@ -34,73 +34,73 @@ void matrixAlloc()
 
 /*create a matrix with nrows*ncols size */
 matrix::matrix( const int nrows, const int ncols, const bool flag_zero )
-	:nr(nrows),
-	 nc(ncols),
-	 c(nullptr)
+    :nr(nrows),
+     nc(ncols),
+     c(nullptr)
 {
-	if( nr && nc )
-	{
-		auto handler_old = std::set_new_handler(matrixAlloc);
-		c = new double[nr*nc];
-		std::set_new_handler(handler_old);
-		if(flag_zero)	this->zero_out();
-	}
+    if( nr && nc )
+    {
+        auto handler_old = std::set_new_handler(matrixAlloc);
+        c = new double[nr*nc];
+        std::set_new_handler(handler_old);
+        if(flag_zero)	this->zero_out();
+    }
 }
 
 matrix::matrix( const matrix &m_in )
-	:nr(m_in.nr),
-	 nc(m_in.nc),
-	 c(nullptr)
+    :nr(m_in.nr),
+     nc(m_in.nc),
+     c(nullptr)
 {
-	if( nr && nc )
-	{
-		auto handler_old = std::set_new_handler(matrixAlloc);
-		c = new double[nr*nc];
-		std::set_new_handler(handler_old);
-		memcpy( c, m_in.c, nr*nc*sizeof(double) );
-	}
+    if( nr && nc )
+    {
+        auto handler_old = std::set_new_handler(matrixAlloc);
+        c = new double[nr*nc];
+        std::set_new_handler(handler_old);
+        memcpy( c, m_in.c, nr*nc*sizeof(double) );
+    }
 }
 
 // Peize Lin add 2016-08-05
 matrix::matrix( matrix && m_in )
-	:nr(m_in.nr),
-	 nc(m_in.nc)
+    :nr(m_in.nr),
+     nc(m_in.nc)
 {
-	c = m_in.c;
-	m_in.nr = m_in.nc = 0;
-	m_in.c = nullptr;
+    c = m_in.c;
+    m_in.nr = m_in.nc = 0;
+    m_in.c = nullptr;
 }
 
 // Peize Lin change 2018-07-02
 matrix& matrix::operator=( const matrix & m_in )
 {
-	this->create( m_in.nr, m_in.nc, false );
-	memcpy( c, m_in.c, nr*nc*sizeof(double) );
-	return *this;
+    this->create( m_in.nr, m_in.nc, false );
+    memcpy( c, m_in.c, nr*nc*sizeof(double) );
+    return *this;
 }
 
 // Peize Lin add 2016-08-05
 matrix& matrix::operator=( matrix && m_in )
 {
-	nr = m_in.nr;		nc = m_in.nc;
-	if(c)	delete[] c;
-	c = m_in.c;
-	m_in.nr = m_in.nc = 0;
-	m_in.c = nullptr;
-	return *this;
+    nr = m_in.nr;		nc = m_in.nc;
+    if(c)	delete[] c;
+    c = m_in.c;
+    m_in.nr = m_in.nc = 0;
+    m_in.c = nullptr;
+    return *this;
 }
 
 /*
 double & matrix::operator()(const int ir,const int ic)
 {
-	assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-	return c[ir*nc+ic];
+    assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+    return c[ir*nc+ic];
 }
 
 const double & matrix::operator()(const int ir,const int ic) const
 {
-	assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-	return c[ir*nc+ic];
+    assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+    return c[ir*nc+ic];
 }
 */
 
@@ -111,11 +111,11 @@ const double & matrix::operator()(const int ir,const int ic) const
 //*************
 matrix::~matrix()
 {
-	if(c)					// Peize Lin add 2016-08-05
-	{
-		delete [] c;
-		c = nullptr;
-	}
+    if(c)					// Peize Lin add 2016-08-05
+    {
+        delete [] c;
+        c = nullptr;
+    }
 }
 
 //******************************
@@ -124,67 +124,67 @@ matrix::~matrix()
 // Peize Lin change 2018-07-29
 void matrix::create( const int nrow, const int ncol, const bool flag_zero )
 {
-	if( nrow && ncol )
-	{
-		if(c)
-		{
-			const int size=nrow*ncol;
-			if( size!=nr*nc )
-			{
-				delete[] c;
-				auto handler_old = std::set_new_handler(matrixAlloc);			
-				c = new double[size];
-				std::set_new_handler(handler_old);
-			}
-		}
-		else
-		{
-			auto handler_old = std::set_new_handler(matrixAlloc);
-			c = new double[nrow * ncol];
-			std::set_new_handler(handler_old);
-		}			
-			
-		nr = nrow;
-		nc = ncol;
-		if(flag_zero)	zero_out();				// Peize Lin change 2018-03-12
-	}
-	else
-	{
-		if(c)	delete[] c;
-		c = nullptr;
-		nr = nrow;
-		nc = ncol;
-	}
+    if( nrow && ncol )
+    {
+        if(c)
+        {
+            const int size=nrow*ncol;
+            if( size!=nr*nc )
+            {
+                delete[] c;
+                auto handler_old = std::set_new_handler(matrixAlloc);			
+                c = new double[size];
+                std::set_new_handler(handler_old);
+            }
+        }
+        else
+        {
+            auto handler_old = std::set_new_handler(matrixAlloc);
+            c = new double[nrow * ncol];
+            std::set_new_handler(handler_old);
+        }			
+            
+        nr = nrow;
+        nc = ncol;
+        if(flag_zero)	zero_out();				// Peize Lin change 2018-03-12
+    }
+    else
+    {
+        if(c)	delete[] c;
+        c = nullptr;
+        nr = nrow;
+        nc = ncol;
+    }
 }
 
 /* Adding matrices, as a friend */
 matrix operator+(const matrix &m1, const matrix &m2)
 {
-	assert(m1.nr == m2.nr);
-	assert(m1.nc == m2.nc);
+    assert(m1.nr == m2.nr);
+    assert(m1.nc == m2.nc);
 
-	matrix tm(m1);
-	const int size = m1.nr*m1.nc;
-	for (int i = 0; i < size; i++) 
-	{
-		tm.c[i] += m2.c[i];
-	}
-	return tm;
+    matrix tm(m1);
+    const int size = m1.nr*m1.nc;
+    for (int i = 0; i < size; i++) 
+    {
+        tm.c[i] += m2.c[i];
+    }
+    return tm;
 }
 
 /* Subtracting matrices, as a friend */
 matrix operator-(const matrix &m1, const matrix &m2)
 {
-	assert(m1.nr == m2.nr);
-	assert(m1.nc == m2.nc);
+    assert(m1.nr == m2.nr);
+    assert(m1.nc == m2.nc);
 
-	matrix tm(m1);
-	const int size = m1.nr*m1.nc;
-	for(int i = 0; i < size; i++) 
-	{
-		tm.c[i] -= m2.c[i];
-	}
-	return tm;
+    matrix tm(m1);
+    const int size = m1.nr*m1.nc;
+    for(int i = 0; i < size; i++) 
+    {
+        tm.c[i] -= m2.c[i];
+    }
+    return tm;
 }
 
 //***************************************
@@ -194,135 +194,135 @@ matrix operator-(const matrix &m1, const matrix &m2)
 // *************************************
 matrix operator*(const matrix &m1, const matrix &m2)
 {
-	// fixed bug 2010-01-26
-	assert(m1.nc == m2.nr);
-	
+    // fixed bug 2010-01-26
+    assert(m1.nc == m2.nr);
+    
     // allocate the result and zero it out
     matrix mprod( m1.nr, m2.nc, false );
 
 #ifdef __NORMAL
-	mprod.zero_out();
+    mprod.zero_out();
     // do the multiply and return
     for (int i = 0;i < m1.nr;i++)
-	{
+    {
         for (int j = 0;j < m2.nc;j++)
-		{
+        {
             for (int k = 0;k < m1.nc;k++)
-			{
+            {
                 mprod(i, j) += m1(i, k) * m2(k, j);
-			}
-		}
-	}
+            }
+        }
+    }
 #else
-	// Peize Lin accelerate 2017-10-27
-	BlasConnector::gemm(
-		'N', 'N', 
-		m1.nr, m2.nc, m1.nc,
-		1, m1.c, m1.nc, m2.c, m2.nc, 
-		0, mprod.c, mprod.nc);
+    // Peize Lin accelerate 2017-10-27
+    BlasConnector::gemm(
+        'N', 'N', 
+        m1.nr, m2.nc, m1.nc,
+        1, m1.c, m1.nc, m2.c, m2.nc, 
+        0, mprod.c, mprod.nc);
 #endif
 
-	return mprod;
+    return mprod;
 }
 
 /* Scale a matrix */
 matrix operator*(const double &s, const matrix &m)
 {
-	matrix sm(m);
-	const int size=m.nr*m.nc;
-	for (int i = 0; i < size; i++) 
-	{
-		sm.c[i] *= s;
-	}
-	return sm;
+    matrix sm(m);
+    const int size=m.nr*m.nc;
+    for (int i = 0; i < size; i++) 
+    {
+        sm.c[i] *= s;
+    }
+    return sm;
 }
 
 /* matrix * double */
 matrix operator*(const matrix &m,const double &s)
 {
-	matrix sm(m);
-	const int size=m.nr*m.nc;
-	for (int i = 0; i < size; i++)
-	{
-		sm.c[i] *= s;
-	}
-	return sm;
+    matrix sm(m);
+    const int size=m.nr*m.nc;
+    for (int i = 0; i < size; i++)
+    {
+        sm.c[i] *= s;
+    }
+    return sm;
 }
 
 /* Scale a matrix in place */
 void matrix::operator*=(const double &s)
 {
-	const int size=nc*nr;
-	for (int i = 0; i < size; i++) 
-		c[i] *= s;
+    const int size=nc*nr;
+    for (int i = 0; i < size; i++) 
+        c[i] *= s;
 }
 
 /* Accumulate to a matrix in place */
 void matrix::operator+=(const matrix & m)
 {
-	if(nc*nr==0)
-	{
-		return;
-	}
-	assert( nr==m.nr );
-	assert( nc==m.nc );
-	const int size=nc*nr;
-	const double * const c_in = m.c;
-	for( int i = 0; i < size; ++i ) 
-	{
-		c[i] += c_in[i];
-	}
+    if(nc*nr==0)
+    {
+        return;
+    }
+    assert( nr==m.nr );
+    assert( nc==m.nc );
+    const int size=nc*nr;
+    const double * const c_in = m.c;
+    for( int i = 0; i < size; ++i ) 
+    {
+        c[i] += c_in[i];
+    }
 }
 
 
 /* decumulate to a matrix in place */
 void matrix::operator-=(const matrix & m)
 {
-	if(nc*nr==0)
-	{
-		return;
-	}
-	assert( nr==m.nr );
-	assert( nc==m.nc );
-	const int size=nc*nr;
-	const double * const c_in = m.c;
-	for( int i = 0; i < size; ++i ) 
-	{
-		c[i] -= c_in[i];
-	}
+    if(nc*nr==0)
+    {
+        return;
+    }
+    assert( nr==m.nr );
+    assert( nc==m.nc );
+    const int size=nc*nr;
+    const double * const c_in = m.c;
+    for( int i = 0; i < size; ++i ) 
+    {
+        c[i] -= c_in[i];
+    }
 }
 
 /* zero out the matrix */
 void matrix::zero_out(void)
 {
-	const int size = nr*nc;
-	if(size == 0)
-	{
-		return;
-	}
-	for(int i = 0; i < size; i++)
-		c[i] = 0.0;
+    const int size = nr*nc;
+    if(size == 0)
+    {
+        return;
+    }
+    for(int i = 0; i < size; i++)
+        c[i] = 0.0;
 }
 
 /* fill out the matrix with a constant double*/
 void matrix::fill_out(const double x)
 {
-	const int size = nr*nc;
-	if(size == 0)
-	{
-		return;
-	}
-	for(int i = 0; i < size; i++)
-		c[i] = x;
+    const int size = nr*nc;
+    if(size == 0)
+    {
+        return;
+    }
+    for(int i = 0; i < size; i++)
+        c[i] = x;
 }
 
 matrix transpose(const matrix &m)
 {
-	matrix tm( m.nc, m.nr, false );
-	for (int i = 0;i < m.nr;i++)
-		for (int j = 0;j < m.nc;j++)
-			tm(j, i) = m(i, j);
-	return tm;
+    matrix tm( m.nc, m.nr, false );
+    for (int i = 0;i < m.nr;i++)
+        for (int j = 0;j < m.nc;j++)
+            tm(j, i) = m(i, j);
+    return tm;
 }
 
 double matrix::trace_on(void) const
@@ -341,17 +341,17 @@ double matrix::trace_on(void) const
 // Peize Lin add 2017-05-27
 void matrix::reshape( const int nr_new, const int nc_new, const bool flag_zero )
 {
-	assert( nr*nc == nr_new*nc_new );
-	nr=nr_new;
-	nc=nc_new;
+    assert( nr*nc == nr_new*nc_new );
+    nr=nr_new;
+    nc=nc_new;
 
-	if(flag_zero) this-> zero_out();
+    if(flag_zero) this-> zero_out();
 }
 
 double trace_on(const matrix &A, const matrix &B)
 {
-	assert(A.nr == B.nc);
-	assert(A.nc == B.nr);
+    assert(A.nr == B.nc);
+    assert(A.nc == B.nr);
 
     double tr = 0.0;
     for (int i = 0; i < A.nr; ++i)
@@ -376,18 +376,18 @@ double mdot(const matrix &A, const matrix &B)
 // Peize Lin add 2016-09-08
 std::ostream & operator<<( std::ostream & os, const matrix & m )
 {
-	for( int ir=0; ir!=m.nr; ++ir )
-	{
-		for( int ic=0; ic!=m.nc; ++ic )
-		{
-			if(std::abs(m(ir,ic))>1E-10)
-				os<<m(ir,ic)<<"\t";
-			else
-				os<<0<<"\t";
-		}
-		os<<std::endl;
-	}	
-	return os;
+    for( int ir=0; ir!=m.nr; ++ir )
+    {
+        for( int ic=0; ic!=m.nc; ++ic )
+        {
+            if(std::abs(m(ir,ic))>1E-10)
+                os<<m(ir,ic)<<"\t";
+            else
+                os<<0<<"\t";
+        }
+        os<<std::endl;
+    }	
+    return os;
 }
 */
 
@@ -395,66 +395,66 @@ std::ostream & operator<<( std::ostream & os, const matrix & m )
 /*output the element in a matrix whose absolute value is larger than the input threshold*/
 std::ostream & matrix::print( std::ostream & os, const double threshold ) const
 {
-	for( int ir=0; ir!=this->nr; ++ir )
-	{
-		for( int ic=0; ic!=this->nc; ++ic )
-		{
-			if(std::abs((*this)(ir,ic))>threshold)
-				os<<(*this)(ir,ic)<<"\t";
-			else
-				os<<0<<"\t";
-		}
-		os<<std::endl;
-	}
-	return os;
+    for( int ir=0; ir!=this->nr; ++ir )
+    {
+        for( int ic=0; ic!=this->nc; ++ic )
+        {
+            if(std::abs((*this)(ir,ic))>threshold)
+                os<<(*this)(ir,ic)<<"\t";
+            else
+                os<<0<<"\t";
+        }
+        os<<std::endl;
+    }
+    return os;
 }
 
 // Peize Lin add 2016-09-08
 double matrix::max() const
 {
-	double value = std::numeric_limits<double>::min();
-	const int size = nr * nc;
-	for( int i=0; i<size; ++i )
-		value = std::max( value, c[i] );
-	return value;
+    double value = std::numeric_limits<double>::min();
+    const int size = nr * nc;
+    for( int i=0; i<size; ++i )
+        value = std::max( value, c[i] );
+    return value;
 }
 
 // Peize Lin add 2016-09-08
 double matrix::min() const
 {
-	double value = std::numeric_limits<double>::max();
-	const int size = nr * nc;
-	for( int i=0; i<size; ++i )
-	{
-		value = std::min( value, c[i] );
-	}
-	return value;
+    double value = std::numeric_limits<double>::max();
+    const int size = nr * nc;
+    for( int i=0; i<size; ++i )
+    {
+        value = std::min( value, c[i] );
+    }
+    return value;
 }
 
 // Peize Lin add 2018-07-02
 double matrix::absmax() const
 {
-	double value = 0;
-	const int size = nr * nc;
-	for( int i=0; i<size; ++i )
-	{
-		value = std::max( value, std::abs(c[i]) );
-	}
-	return value;
+    double value = 0;
+    const int size = nr * nc;
+    for( int i=0; i<size; ++i )
+    {
+        value = std::max( value, std::abs(c[i]) );
+    }
+    return value;
 }
 
 double matrix::norm() const
 {
 // mohan add 2021-04-25, no tests.
 #ifdef  __NORMAL
-	double nn = 0.0;
-	for(int i=0; i<nr*nc; ++i)
-	{
-		nn += c[i]*c[i];
-	}	
-	return sqrt(nn);
+    double nn = 0.0;
+    for(int i=0; i<nr*nc; ++i)
+    {
+        nn += c[i]*c[i];
+    }	
+    return sqrt(nn);
 #else
-	return BlasConnector::nrm2(nr*nc,c,1);
+    return BlasConnector::nrm2(nr*nc,c,1);
 #endif
 }
 
diff --git a/source/source_base/matrix.h b/source/source_base/matrix.h
index 62196113b29..8d2df96c45b 100644
--- a/source/source_base/matrix.h
+++ b/source/source_base/matrix.h
@@ -16,70 +16,70 @@ namespace ModuleBase
 
 class matrix
 {
-	/* data */
+    /* data */
 public:
 
-	int nr=0;
-	int nc=0;   /* Number of rows and columns */
-	double *c=nullptr;    /* Holds the data */
-
-	/* Constructors and destructor */
-	matrix(): nr(0), nc(0), c(nullptr){}
-	matrix( const int nrows, const int ncols, const bool flag_zero=true );		// Peize Lin add flag_zero 2018-07-02
-	matrix( const matrix &m1 ); /* copy constructor */
-	matrix( matrix && m1 );			// Peize Lin add 2016-08-05
-	~matrix();
-
-	void create( const int nrow, const int ncol, const bool flag_zero=true );			// Peize Lin add flag_zero 2018-07-02
-	matrix& operator=(const matrix &m1); // Peize Lin change 2018-03-12
-	matrix& operator=( matrix && m1 );	// Peize Lin add 2016-08-05
-
-	double &operator()(const int ir,const int ic)
-	{
-		assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-		return c[ir*nc+ic];
-	}
-
-	const double &operator()(const int ir,const int ic) const
-	{
-		assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-		return c[ir*nc+ic];
-	}
+    int nr=0;
+    int nc=0;   /* Number of rows and columns */
+    double *c=nullptr;    /* Holds the data */
+
+    /* Constructors and destructor */
+    matrix(): nr(0), nc(0), c(nullptr){}
+    matrix( const int nrows, const int ncols, const bool flag_zero=true );		// Peize Lin add flag_zero 2018-07-02
+    matrix( const matrix &m1 ); /* copy constructor */
+    matrix( matrix && m1 );			// Peize Lin add 2016-08-05
+    ~matrix();
+
+    void create( const int nrow, const int ncol, const bool flag_zero=true );			// Peize Lin add flag_zero 2018-07-02
+    matrix& operator=(const matrix &m1); // Peize Lin change 2018-03-12
+    matrix& operator=( matrix && m1 );	// Peize Lin add 2016-08-05
+
+    double &operator()(const int ir,const int ic)
+    {
+        assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+        return c[ir*nc+ic];
+    }
+
+    const double &operator()(const int ir,const int ic) const
+    {
+        assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+        return c[ir*nc+ic];
+    }
 
 //	inline double &operator()(int i,int j) const
 //	    { return c[nc*i+j]; }
 
-	void operator*=(const double &s);
-	void operator+=(const matrix &m);
-	void operator-=(const matrix &m);
+    void operator*=(const double &s);
+    void operator+=(const matrix &m);
+    void operator-=(const matrix &m);
 
-	/* member function: */
-	matrix Inverse(void);
+    /* member function: */
+    matrix Inverse(void);
 
-	double det(void);
+    double det(void);
 
-	// mohan add 2011-01-13
-	double trace_on(void) const;
+    // mohan add 2011-01-13
+    double trace_on(void) const;
 
-	/* zero out all the entries */
-	void zero_out(void);
-	
-	/* fill all entries with number */
-	void fill_out(const double x);
+    /* zero out all the entries */
+    void zero_out(void);
+    
+    /* fill all entries with number */
+    void fill_out(const double x);
 
-	void get_extreme_eigen_values(double &ev_lower, double &ev_upper) const;	// mohan add 2011-01-13
+    void get_extreme_eigen_values(double &ev_lower, double &ev_upper) const;	// mohan add 2011-01-13
 
-	void reshape( const int nr_new, const int nc_new,  const bool flag_zero = true );		// Peize Lin add 2017-05-27
+    void reshape( const int nr_new, const int nc_new,  const bool flag_zero = true );		// Peize Lin add 2017-05-27
 
-	double max() const;					// Peize Lin add 2016-09-08
-	double min() const;					// Peize Lin add 2016-09-08
-	double absmax() const;				// Peize Lin add 2018-07-02
+    double max() const;					// Peize Lin add 2016-09-08
+    double min() const;					// Peize Lin add 2016-09-08
+    double absmax() const;				// Peize Lin add 2018-07-02
 
-	double norm() const;				// Peize Lin add 2018-08-12
+    double norm() const;				// Peize Lin add 2018-08-12
 
-	std::ostream & print( std::ostream & os, const double threshold=0.0 ) const;		// Peize Lin add 2021.09.08
+    std::ostream & print( std::ostream & os, const double threshold=0.0 ) const;		// Peize Lin add 2021.09.08
 
-	using type=double;					// Peize Lin add 2022.08.08 for template
+    using type=double;					// Peize Lin add 2022.08.08 for template
 };
 
 
diff --git a/source/source_base/matrix_inl.h b/source/source_base/matrix_inl.h
index 6fab28ee547..9202843b4fd 100644
--- a/source/source_base/matrix_inl.h
+++ b/source/source_base/matrix_inl.h
@@ -10,24 +10,24 @@ namespace ModuleBase
 {
 
 inline matrix::matrix( const int nrows, const int ncols, const bool flag_zero )
-	:nr(nrows), nc(ncols), c(nullptr)
+    :nr(nrows), nc(ncols), c(nullptr)
 {
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	if( nr && nc )
-	{
+    if( nr && nc )
+    {
 //		auto handler_old = set_new_handler(matrixAlloc);
-		c = new double[nr*nc];
+        c = new double[nr*nc];
 //		set_new_handler(handler_old);
-		if(flag_zero)	this->zero_out();
-	}
+        if(flag_zero)	this->zero_out();
+    }
 }
 
 inline matrix::matrix( const matrix &m_in )
 {
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	create( m_in.nr, m_in.nc, false );
+    create( m_in.nr, m_in.nc, false );
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	memcpy( c, m_in.c, nr*nc*sizeof(double) );
+    memcpy( c, m_in.c, nr*nc*sizeof(double) );
 std::cout<<__FILE__<<__LINE__<<std::endl;
 }
 
@@ -35,46 +35,46 @@ std::cout<<__FILE__<<__LINE__<<std::endl;
 inline matrix::matrix( matrix && m_in )
 {
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	nr = m_in.nr; nc = m_in.nc;
-	c = m_in.c;
-	m_in.nr = m_in.nc = 0;
-	m_in.c = nullptr;
+    nr = m_in.nr; nc = m_in.nc;
+    c = m_in.c;
+    m_in.nr = m_in.nc = 0;
+    m_in.c = nullptr;
 }
 
 // Peize Lin change 2018-07-02
 inline matrix& matrix::operator=( const matrix & m_in )
 {
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	this->create( m_in.nr, m_in.nc, false );
+    this->create( m_in.nr, m_in.nc, false );
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	memcpy( c, m_in.c, nr*nc*sizeof(double) );
+    memcpy( c, m_in.c, nr*nc*sizeof(double) );
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	return *this;
+    return *this;
 }
 
 // Peize Lin add 2016-08-05
 inline matrix& matrix::operator=( matrix && m_in )
 {
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	nr = m_in.nr;		nc = m_in.nc;
-	if(c)	delete[] c;
-	c = m_in.c;
-	m_in.nr = m_in.nc = 0;
-	m_in.c = nullptr;
+    nr = m_in.nr;		nc = m_in.nc;
+    if(c)	delete[] c;
+    c = m_in.c;
+    m_in.nr = m_in.nc = 0;
+    m_in.c = nullptr;
 std::cout<<__FILE__<<__LINE__<<std::endl;
-	return *this;
+    return *this;
 }
 
 inline double & matrix::operator()(const int ir,const int ic)
 {
-	assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-	return c[ir*nc+ic];
+    assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+    return c[ir*nc+ic];
 }
 
 inline const double & matrix::operator()(const int ir,const int ic) const
 {
-	assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
-	return c[ir*nc+ic];
+    assert(ir>=0);	assert(ir<nr);	assert(ic>=0);	assert(ic<nc);
+    return c[ir*nc+ic];
 }
 }
 
diff --git a/source/source_base/matrix_wrapper.h b/source/source_base/matrix_wrapper.h
index 018bc22ab7a..9745c8eb5f2 100644
--- a/source/source_base/matrix_wrapper.h
+++ b/source/source_base/matrix_wrapper.h
@@ -19,68 +19,68 @@ namespace ModuleBase
 class Matrix_Wrapper
 {
 public:
-	int nr;
-	int nc;
-	double * c = nullptr;
-	bool flag_delete_c;
+    int nr;
+    int nc;
+    double * c = nullptr;
+    bool flag_delete_c;
 
-	Matrix_Wrapper(): nr(0), nc(0), c(nullptr), flag_delete_c(false){}
-	Matrix_Wrapper( const matrix &m ): nr(m.nr), nc(m.nc), c(m.c), flag_delete_c(false){}
-	inline void create( const int nr_in, const int nc_in, const bool flag_zero );
-	inline matrix to_matrix();
-	~Matrix_Wrapper(){ if(flag_delete_c) delete[]c; }
-	Matrix_Wrapper( const Matrix_Wrapper &m )=delete;
-	Matrix_Wrapper( Matrix_Wrapper &m )=delete;
-	inline Matrix_Wrapper( Matrix_Wrapper &&m );
-	inline Matrix_Wrapper&operator=( const Matrix_Wrapper&m );
-	inline Matrix_Wrapper&operator=( Matrix_Wrapper&&m );
+    Matrix_Wrapper(): nr(0), nc(0), c(nullptr), flag_delete_c(false){}
+    Matrix_Wrapper( const matrix &m ): nr(m.nr), nc(m.nc), c(m.c), flag_delete_c(false){}
+    inline void create( const int nr_in, const int nc_in, const bool flag_zero );
+    inline matrix to_matrix();
+    ~Matrix_Wrapper(){ if(flag_delete_c) delete[]c; }
+    Matrix_Wrapper( const Matrix_Wrapper &m )=delete;
+    Matrix_Wrapper( Matrix_Wrapper &m )=delete;
+    inline Matrix_Wrapper( Matrix_Wrapper &&m );
+    inline Matrix_Wrapper&operator=( const Matrix_Wrapper&m );
+    inline Matrix_Wrapper&operator=( Matrix_Wrapper&&m );
 };
 
 
 inline void Matrix_Wrapper::create( const int nr_in, const int nc_in, const bool flag_zero )
 {
-	nr = nr_in;	nc = nc_in;
-	if(flag_delete_c)
-		delete[] c;
-	c = new double[nr*nc];
-	flag_delete_c = true;
-	if(flag_zero)
-		memset( c, 0, sizeof(double)*nr*nc );
+    nr = nr_in;	nc = nc_in;
+    if(flag_delete_c)
+        delete[] c;
+    c = new double[nr*nc];
+    flag_delete_c = true;
+    if(flag_zero)
+        memset( c, 0, sizeof(double)*nr*nc );
 }
 
 inline matrix Matrix_Wrapper::to_matrix()
 {
-	assert( flag_delete_c==true );
-	flag_delete_c = false;
-	matrix m;
-	m.nr = nr;	m.nc = nc;
-	m.c = c;
-	return m;
+    assert( flag_delete_c==true );
+    flag_delete_c = false;
+    matrix m;
+    m.nr = nr;	m.nc = nc;
+    m.c = c;
+    return m;
 }
 
 inline Matrix_Wrapper::Matrix_Wrapper( Matrix_Wrapper &&m )
-	:nr(m.nr),
-	 nc(m.nc),
-	 c(m.c),
-	 flag_delete_c(m.flag_delete_c)
+    :nr(m.nr),
+     nc(m.nc),
+     c(m.c),
+     flag_delete_c(m.flag_delete_c)
 {
-	m.nr = m.nc = 0;
-	m.c = nullptr;
-	m.flag_delete_c = false;
+    m.nr = m.nc = 0;
+    m.c = nullptr;
+    m.flag_delete_c = false;
 }
 
 inline Matrix_Wrapper& Matrix_Wrapper::operator=( const Matrix_Wrapper&m )
 {
-	assert( !m.flag_delete_c );
-	nr = m.nr;	nc = m.nc;	c = m.c;		flag_delete_c = m.flag_delete_c;
-	return *this;
+    assert( !m.flag_delete_c );
+    nr = m.nr;	nc = m.nc;	c = m.c;		flag_delete_c = m.flag_delete_c;
+    return *this;
 }
 
 inline Matrix_Wrapper& Matrix_Wrapper::operator=( Matrix_Wrapper&&m )
 {
-	nr = m.nr;	nc = m.nc;	c = m.c;		flag_delete_c = m.flag_delete_c;
-	m.nr = 0;	m.nc = 0;	m.c = nullptr;	m.flag_delete_c = false;
-	return *this;
+    nr = m.nr;	nc = m.nc;	c = m.c;		flag_delete_c = m.flag_delete_c;
+    m.nr = 0;	m.nc = 0;	m.c = nullptr;	m.flag_delete_c = false;
+    return *this;
 }
 
 }
diff --git a/source/source_base/matrix_wrapper_tianhe2.h b/source/source_base/matrix_wrapper_tianhe2.h
index b3b94e2a05e..79d7adbb0ff 100644
--- a/source/source_base/matrix_wrapper_tianhe2.h
+++ b/source/source_base/matrix_wrapper_tianhe2.h
@@ -16,39 +16,39 @@ namespace ModuleBase
 class Matrix_Wrapper
 {
 public:
-	double * c = nullptr;
-	int nr;
-	int nc;
-	
-	Matrix_Wrapper(): nr(0), nc(0), c(nullptr){}
-	Matrix_Wrapper( const matrix &m ): nr(m.nr), nc(m.nc), c(m.c){}
-	inline void create( const int nr_in, const int nc_in, const bool flag_zero );
-	inline matrix to_matrix();
-	Matrix_Wrapper( const Matrix_Wrapper &m ): nr(m.nr), nc(m.nc), c(m.c){}
-	Matrix_Wrapper( Matrix_Wrapper &m ): nr(m.nr), nc(m.nc), c(m.c){}
-	Matrix_Wrapper( Matrix_Wrapper &&m ): nr(m.nr), nc(m.nc), c(m.c){}
-	inline Matrix_Wrapper&operator=( const Matrix_Wrapper&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
-	inline Matrix_Wrapper&operator=( Matrix_Wrapper&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
-	inline Matrix_Wrapper&operator=( Matrix_Wrapper&&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
+    double * c = nullptr;
+    int nr;
+    int nc;
+    
+    Matrix_Wrapper(): nr(0), nc(0), c(nullptr){}
+    Matrix_Wrapper( const matrix &m ): nr(m.nr), nc(m.nc), c(m.c){}
+    inline void create( const int nr_in, const int nc_in, const bool flag_zero );
+    inline matrix to_matrix();
+    Matrix_Wrapper( const Matrix_Wrapper &m ): nr(m.nr), nc(m.nc), c(m.c){}
+    Matrix_Wrapper( Matrix_Wrapper &m ): nr(m.nr), nc(m.nc), c(m.c){}
+    Matrix_Wrapper( Matrix_Wrapper &&m ): nr(m.nr), nc(m.nc), c(m.c){}
+    inline Matrix_Wrapper&operator=( const Matrix_Wrapper&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
+    inline Matrix_Wrapper&operator=( Matrix_Wrapper&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
+    inline Matrix_Wrapper&operator=( Matrix_Wrapper&&m ){ nr=m.nr; nc=m.nc; c=m.c; return *this; };
 };
 
 
 inline void Matrix_Wrapper::create( const int nr_in, const int nc_in, const bool flag_zero )
 {
-	nr = nr_in;	nc = nc_in;
-	c = new double[nr*nc];
-	if(flag_zero)
-		memset( c, 0, sizeof(double)*nr*nc );
+    nr = nr_in;	nc = nc_in;
+    c = new double[nr*nc];
+    if(flag_zero)
+        memset( c, 0, sizeof(double)*nr*nc );
 }
 
 inline matrix Matrix_Wrapper::to_matrix()
 {
-	matrix m;
-	m.nr = nr;	m.nc = nc;
-	m.c = c;
-	nr = nc = 0;
-	c = nullptr;
-	return m;
+    matrix m;
+    m.nr = nr;	m.nc = nc;
+    m.c = c;
+    nr = nc = 0;
+    c = nullptr;
+    return m;
 }
 
 }
diff --git a/source/source_base/mcd.h b/source/source_base/mcd.h
index ee53c2a5eeb..494c2f7e46f 100644
--- a/source/source_base/mcd.h
+++ b/source/source_base/mcd.h
@@ -28,100 +28,100 @@ extern "C" {
 #include <stdarg.h>
 
 #ifdef WIN32
-	#define __FUNCTION__ __FILE__
+    #define __FUNCTION__ __FILE__
 #endif
 
 #ifndef MCD_QUIET
-	#ifndef WIN32
-	#warning - Building with memory checking.  
-	#warning   expect lower performance. -
-	#endif
+    #ifndef WIN32
+    #warning - Building with memory checking.  
+    #warning   expect lower performance. -
+    #endif
 #endif
 
 //warn about redefinitions (sometimes these can be #defined)
 
 #ifdef malloc
 #undef malloc
-	#ifndef WIN32
-	#warning ------ Redefining malloc() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining malloc() ------
+    #endif
 #endif
 
 #ifdef calloc
 #undef calloc
-	#ifndef WIN32
-	#warning ------ Redefining calloc() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining calloc() ------
+    #endif
 #endif
 
 #ifdef realloc
 #undef realloc
-	#ifndef WIN32
-	#warning ------ Redefining realloc() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining realloc() ------
+    #endif
 #endif
 
 #ifdef free
 #undef free
-	#ifndef WIN32
-	#warning ------ Redefining free() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining free() ------
+    #endif
 #endif
 
 #ifdef strdup
 #undef strdup
-	#ifndef WIN32
-	#warning ------- Redefining strdup() --------
-	#endif
+    #ifndef WIN32
+    #warning ------- Redefining strdup() --------
+    #endif
 #endif
 
 #ifdef strndup
 #undef strndup
-	#ifndef WIN32
-	#warning ------- Redefining strndup() -------
-	#endif
+    #ifndef WIN32
+    #warning ------- Redefining strndup() -------
+    #endif
 #endif
 
 #ifdef asprintf
 #undef asprintf
-	#ifndef WIN32
-	#warning ------ Redefining asprintf() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining asprintf() ------
+    #endif
 #endif
 
 #ifdef vasprintf
 #undef vasprintf
-	#ifndef WIN32
-	#warning ------ Redefining vasprintf() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining vasprintf() ------
+    #endif
 #endif
 
 #ifdef scanf
 #undef scanf
-	#ifndef WIN32
-	#warning ------ Redefining scanf() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining scanf() ------
+    #endif
 #endif
 
 #ifdef fscanf
 #undef fscanf
-	#ifndef WIN32
-	#warning ------ Redefining fscanf() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining fscanf() ------
+    #endif
 #endif
 
 #ifdef sscanf
 #undef sscanf
-	#ifndef WIN32
-	#warning ------ Redefining sscanf() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining sscanf() ------
+    #endif
 #endif
 
 #ifdef getcwd
 #undef getcwd
-	#ifndef WIN32
-	#warning ------ Redefining getcwd() ------
-	#endif
+    #ifndef WIN32
+    #warning ------ Redefining getcwd() ------
+    #endif
 #endif
 
 #define strdup(p)		MCD_strdup(p,__FUNCTION__,__FILE__,__LINE__)
@@ -180,11 +180,11 @@ void	MCD_free(void *p,char*,char*,int);
 void showMemStats(void);
 
 /* --- to send realtime stats somewhere other than stderr,
-	put an opened fp in here --- */
+    put an opened fp in here --- */
 void _MCD_RealTimeLog(FILE*);
 
 /* --- to send showMemStats() somewhere other than stdout,
-	put an opened fp in here --- */
+    put an opened fp in here --- */
 void _MCD_MemStatLog(FILE*);
 
 #else	//MCD is gone
@@ -204,15 +204,15 @@ void _MCD_MemStatLog(FILE*);
 #ifdef __cplusplus	/* Some C++ new/delete operator overloading */
 
 #ifndef WIN32
-	#warning C++ Extentions Enabled
+    #warning C++ Extentions Enabled
 #endif
 
 #ifdef new
-	#undef new
+    #undef new
 #endif
 
 #ifdef delete
-	#undef delete
+    #undef delete
 #endif
 
 extern char	*_MCD_LastSetFile,*_MCD_LastSetFun;
@@ -220,21 +220,21 @@ extern int	_MCD_LastSetLine;
 
 inline void setFileFunLineState(char*file,char*fun,int line)
 {
-	_MCD_LastSetLine=line;
-	_MCD_LastSetFile=file;
-	_MCD_LastSetFun=fun;
+    _MCD_LastSetLine=line;
+    _MCD_LastSetFile=file;
+    _MCD_LastSetFun=fun;
 }
 
 inline void* operator new	(unsigned int size,char *file,
 char*fun,int line)
 {
-	return MCD_malloc(size,file,fun,line);
+    return MCD_malloc(size,file,fun,line);
 }
 
 inline void* operator new[]	(unsigned int size,char*file, 
 char*fun,int line)
 {
-	return MCD_malloc(size,file,fun,line);
+    return MCD_malloc(size,file,fun,line);
 }
 
 // currently, passing args to delete operator is not working at all...
@@ -246,7 +246,7 @@ char*fun=__FILE__,int line=__LINE__)
 char*fun=__FUNCTION__,int line=__LINE__)
 #endif
 {
-	MCD_free(buf,_MCD_LastSetFile,_MCD_LastSetFun,_MCD_LastSetLine);
+    MCD_free(buf,_MCD_LastSetFile,_MCD_LastSetFun,_MCD_LastSetLine);
 }
 // ...so we have these here for the day they work, which isn't today.
 inline void  operator delete[]	(void * buf,char*file=__FILE__, 
@@ -256,18 +256,18 @@ char*fun=__FILE__,int line=__LINE__)
 char*fun=__FUNCTION__,int line=__LINE__)
 #endif
 {
-	MCD_free(buf,_MCD_LastSetFile,_MCD_LastSetFun,_MCD_LastSetLine);
+    MCD_free(buf,_MCD_LastSetFile,_MCD_LastSetFun,_MCD_LastSetLine);
 }
 #endif	// win32 default delete params
 
 inline void  operator delete	(void * buf)
 {
-	MCD_free(buf,0,0,0);
+    MCD_free(buf,0,0,0);
 }
 
 inline void  operator delete[]	(void * buf)
 {
-	MCD_free(buf,0,0,0);
+    MCD_free(buf,0,0,0);
 }
 
 #ifdef WIN32
diff --git a/source/source_base/memory_recorder.cpp b/source/source_base/memory_recorder.cpp
index f122a6156a3..773063db816 100644
--- a/source/source_base/memory_recorder.cpp
+++ b/source/source_base/memory_recorder.cpp
@@ -51,451 +51,451 @@ Memory::~Memory()
 
 double Memory::calculate_mem(const long &n_in,const std::string &type)
 {
-	double n = static_cast<double>(n_in);
-	double mem = 0.0;
-	
-	double factor = 1.0/1024.0/1024.0;
-	double complex_matrix_mem = complex_matrix_memory * factor;
-	double double_mem = double_memory * factor;
-	double int_mem = int_memory * factor;
-	double bool_mem = bool_memory * factor;
-	double float_mem = float_memory * factor;
-	double short_mem = short_memory * factor;
-
-	if(type=="ModuleBase::ComplexMatrix" || type=="complexmatrix" || type=="cdouble")
-	{
-		mem = complex_matrix_mem;
-	}
-	else if(type=="real" || type=="double")
-	{
-		mem = double_mem;
-	}
-	else if(type=="int")
-	{
-		mem = int_mem;
-	}
-	else if(type=="bool")
-	{
-		mem = bool_mem;
-	}
-	else if(type=="short")
-	{
-		mem = short_mem;
-	}
-	else if(type=="float")
-	{
-		mem = float_mem;
-	}
-	else if(type=="AtomLink")
-	{
-		mem =  int_mem * 2 + double_mem * 3;
-	}
-	else if(type=="ModuleBase::Vector3<double>")
-	{
-		mem = 3 * double_mem;
-	}
-	else
-	{
-		std::cout<<"not this type in memory storage : "<<type << std::endl;
-	}
-	total += n * mem;	
-	return n*mem;
+    double n = static_cast<double>(n_in);
+    double mem = 0.0;
+    
+    double factor = 1.0/1024.0/1024.0;
+    double complex_matrix_mem = complex_matrix_memory * factor;
+    double double_mem = double_memory * factor;
+    double int_mem = int_memory * factor;
+    double bool_mem = bool_memory * factor;
+    double float_mem = float_memory * factor;
+    double short_mem = short_memory * factor;
+
+    if(type=="ModuleBase::ComplexMatrix" || type=="complexmatrix" || type=="cdouble")
+    {
+        mem = complex_matrix_mem;
+    }
+    else if(type=="real" || type=="double")
+    {
+        mem = double_mem;
+    }
+    else if(type=="int")
+    {
+        mem = int_mem;
+    }
+    else if(type=="bool")
+    {
+        mem = bool_mem;
+    }
+    else if(type=="short")
+    {
+        mem = short_mem;
+    }
+    else if(type=="float")
+    {
+        mem = float_mem;
+    }
+    else if(type=="AtomLink")
+    {
+        mem =  int_mem * 2 + double_mem * 3;
+    }
+    else if(type=="ModuleBase::Vector3<double>")
+    {
+        mem = 3 * double_mem;
+    }
+    else
+    {
+        std::cout<<"not this type in memory storage : "<<type << std::endl;
+    }
+    total += n * mem;	
+    return n*mem;
 }
-	
+    
 
 double Memory::record
 (
- 	const std::string &class_name_in,
-	const std::string &name_in,
-	const long &n_in,
-	const std::string &type,
-	const bool accumulate
+    const std::string &class_name_in,
+    const std::string &name_in,
+    const long &n_in,
+    const std::string &type,
+    const bool accumulate
 )
 {
-	if(!Memory::init_flag)
-	{
-		name = new std::string[n_memory];
-		class_name = new std::string[n_memory];
-		consume = new double[n_memory];
-		for(int i=0;i<n_memory;i++)
-		{
-			consume[i] = 0.0;
-		}
-		Memory::init_flag = true;
-	}
-
-	int find = 0;
-	for(find = 0; find < n_now; find++)
-	{
-		if( name_in == name[find] )
-		{
-			break;
-		}
-	}
-
-	// find == n_now : found a new record.	
-	if(find == n_now)
-	{
-		n_now++;
-		name[find] = name_in;
-		class_name[find] = class_name_in;
-	}
-	if(n_now >= n_memory)
-	{
-		std::cout<<" Error! Too many memories required.";
-		return 0.0;
-	}
-
-	consume[find] = Memory::calculate_mem(n_in,type);
-
-	if(consume[find] > memory_warning_threshold_mb)
-	{
-		print(name[find], consume[find]);
-	}
-	return consume[find];
+    if(!Memory::init_flag)
+    {
+        name = new std::string[n_memory];
+        class_name = new std::string[n_memory];
+        consume = new double[n_memory];
+        for(int i=0;i<n_memory;i++)
+        {
+            consume[i] = 0.0;
+        }
+        Memory::init_flag = true;
+    }
+
+    int find = 0;
+    for(find = 0; find < n_now; find++)
+    {
+        if( name_in == name[find] )
+        {
+            break;
+        }
+    }
+
+    // find == n_now : found a new record.	
+    if(find == n_now)
+    {
+        n_now++;
+        name[find] = name_in;
+        class_name[find] = class_name_in;
+    }
+    if(n_now >= n_memory)
+    {
+        std::cout<<" Error! Too many memories required.";
+        return 0.0;
+    }
+
+    consume[find] = Memory::calculate_mem(n_in,type);
+
+    if(consume[find] > memory_warning_threshold_mb)
+    {
+        print(name[find], consume[find]);
+    }
+    return consume[find];
 }
 
 void Memory::record
 (
-	const std::string &name_in,
-	const long &n_in,
-	const bool accumulate
+    const std::string &name_in,
+    const long &n_in,
+    const bool accumulate
 )
 {
-	if(!Memory::init_flag)
-	{
-		name = new std::string[n_memory];
-		class_name = new std::string[n_memory];
-		consume = new double[n_memory];
-		for(int i=0;i<n_memory;i++)
-		{
-			consume[i] = 0.0;
-		}
-		Memory::init_flag = true;
-	}
-
-	int find = 0;
-	for(find = 0; find < n_now; find++)
-	{
-		if( name_in == name[find] )
-		{
-			break;
-		}
-	}
-
-	// find == n_now : found a new record.	
-	if(find == n_now)
-	{
-		n_now++;
-		name[find] = name_in;
-		class_name[find] = "";
-	}
-	if(n_now >= n_memory)
-	{
-		std::cout<<" Error! Too many memories has been recorded.";
-		return;
-	}
-
-	const double factor = 1.0/1024.0/1024.0;
-	double size_mb = n_in * factor;
-
-	if(accumulate)
-	{
-		consume[find] += size_mb;
-		Memory::total += size_mb;
-	}
-	else
-	{
-		if(consume[find] < size_mb)
-		{
-			Memory::total += size_mb - consume[find];
-			consume[find] = size_mb;
-			if(consume[find] > memory_warning_threshold_mb)
-			{
-				print(name[find], consume[find]);
-			}
-		}
-	}
-
-	return;
+    if(!Memory::init_flag)
+    {
+        name = new std::string[n_memory];
+        class_name = new std::string[n_memory];
+        consume = new double[n_memory];
+        for(int i=0;i<n_memory;i++)
+        {
+            consume[i] = 0.0;
+        }
+        Memory::init_flag = true;
+    }
+
+    int find = 0;
+    for(find = 0; find < n_now; find++)
+    {
+        if( name_in == name[find] )
+        {
+            break;
+        }
+    }
+
+    // find == n_now : found a new record.	
+    if(find == n_now)
+    {
+        n_now++;
+        name[find] = name_in;
+        class_name[find] = "";
+    }
+    if(n_now >= n_memory)
+    {
+        std::cout<<" Error! Too many memories has been recorded.";
+        return;
+    }
+
+    const double factor = 1.0/1024.0/1024.0;
+    double size_mb = n_in * factor;
+
+    if(accumulate)
+    {
+        consume[find] += size_mb;
+        Memory::total += size_mb;
+    }
+    else
+    {
+        if(consume[find] < size_mb)
+        {
+            Memory::total += size_mb - consume[find];
+            consume[find] = size_mb;
+            if(consume[find] > memory_warning_threshold_mb)
+            {
+                print(name[find], consume[find]);
+            }
+        }
+    }
+
+    return;
 }
 
 #if defined(__CUDA) || defined(__ROCM)
 
 double Memory::record_gpu
 (
- 	const std::string &class_name_in,
-	const std::string &name_in,
-	const long &n_in,
-	const std::string &type,
-	const bool accumulate
+    const std::string &class_name_in,
+    const std::string &name_in,
+    const long &n_in,
+    const std::string &type,
+    const bool accumulate
 )
 {
-	if(!Memory::init_flag_gpu)
-	{
-		name_gpu = new std::string[n_memory];
-		class_name_gpu = new std::string[n_memory];
-		consume_gpu = new double[n_memory];
-		for(int i=0;i<n_memory;i++)
-		{
-			consume_gpu[i] = 0.0;
-		}
-		Memory::init_flag_gpu = true;
-	}
-
-	int find = 0;
-	for(find = 0; find < n_now_gpu; find++)
-	{
-		if( name_in == name_gpu[find] )
-		{
-			break;
-		}
-	}
-
-	// find == n_now : found a new record.	
-	if(find == n_now_gpu)
-	{
-		n_now_gpu++;
-		name_gpu[find] = name_in;
-		class_name_gpu[find] = class_name_in;
-	}
-	if(n_now_gpu >= n_memory)
-	{
-		std::cout<<" Error! Too many gpu memories required.";
-		return 0.0;
-	}
-
-	consume_gpu[find] = Memory::calculate_mem(n_in,type);
-
-	if(consume_gpu[find] > memory_warning_threshold_mb)
-	{
-		print(name_gpu[find], consume_gpu[find]);
-	}
-	return consume_gpu[find];
+    if(!Memory::init_flag_gpu)
+    {
+        name_gpu = new std::string[n_memory];
+        class_name_gpu = new std::string[n_memory];
+        consume_gpu = new double[n_memory];
+        for(int i=0;i<n_memory;i++)
+        {
+            consume_gpu[i] = 0.0;
+        }
+        Memory::init_flag_gpu = true;
+    }
+
+    int find = 0;
+    for(find = 0; find < n_now_gpu; find++)
+    {
+        if( name_in == name_gpu[find] )
+        {
+            break;
+        }
+    }
+
+    // find == n_now : found a new record.	
+    if(find == n_now_gpu)
+    {
+        n_now_gpu++;
+        name_gpu[find] = name_in;
+        class_name_gpu[find] = class_name_in;
+    }
+    if(n_now_gpu >= n_memory)
+    {
+        std::cout<<" Error! Too many gpu memories required.";
+        return 0.0;
+    }
+
+    consume_gpu[find] = Memory::calculate_mem(n_in,type);
+
+    if(consume_gpu[find] > memory_warning_threshold_mb)
+    {
+        print(name_gpu[find], consume_gpu[find]);
+    }
+    return consume_gpu[find];
 }
 
 void Memory::record_gpu
 (
-	const std::string &name_in,
-	const size_t &n_in,
-	const bool accumulate
+    const std::string &name_in,
+    const size_t &n_in,
+    const bool accumulate
 )
 {
-	if(!Memory::init_flag_gpu)
-	{
-		name_gpu = new std::string[n_memory];
-		class_name_gpu = new std::string[n_memory];
-		consume_gpu = new double[n_memory];
-		for(int i=0;i<n_memory;i++)
-		{
-			consume_gpu[i] = 0.0;
-		}
-		Memory::init_flag_gpu = true;
-	}
-
-	int find = 0;
-	for(find = 0; find < n_now_gpu; find++)
-	{
-		if( name_in == name_gpu[find] )
-		{
-			break;
-		}
-	}
-
-	// find == n_now : found a new record.	
-	if(find == n_now_gpu)
-	{
-		n_now_gpu++;
-		name_gpu[find] = name_in;
-		class_name_gpu[find] = "";
-	}
-	if(n_now_gpu >= n_memory)
-	{
-		std::cout<<" Error! Too many gpu memories has been recorded.";
-		return;
-	}
-
-	const double factor = 1.0/1024.0/1024.0;
-	double size_mb = n_in * factor;
-
-	if(accumulate)
-	{
-		consume_gpu[find] += size_mb;
-		Memory::total_gpu += size_mb;
-	}
-	else
-	{
-		if(consume_gpu[find] < size_mb)
-		{
-			Memory::total_gpu += size_mb - consume_gpu[find];
-			consume_gpu[find] = size_mb;
-			if(consume_gpu[find] > memory_warning_threshold_mb)
-			{
-				print(name_gpu[find], consume_gpu[find]);
-			}
-		}
-	}
-	return;
+    if(!Memory::init_flag_gpu)
+    {
+        name_gpu = new std::string[n_memory];
+        class_name_gpu = new std::string[n_memory];
+        consume_gpu = new double[n_memory];
+        for(int i=0;i<n_memory;i++)
+        {
+            consume_gpu[i] = 0.0;
+        }
+        Memory::init_flag_gpu = true;
+    }
+
+    int find = 0;
+    for(find = 0; find < n_now_gpu; find++)
+    {
+        if( name_in == name_gpu[find] )
+        {
+            break;
+        }
+    }
+
+    // find == n_now : found a new record.	
+    if(find == n_now_gpu)
+    {
+        n_now_gpu++;
+        name_gpu[find] = name_in;
+        class_name_gpu[find] = "";
+    }
+    if(n_now_gpu >= n_memory)
+    {
+        std::cout<<" Error! Too many gpu memories has been recorded.";
+        return;
+    }
+
+    const double factor = 1.0/1024.0/1024.0;
+    double size_mb = n_in * factor;
+
+    if(accumulate)
+    {
+        consume_gpu[find] += size_mb;
+        Memory::total_gpu += size_mb;
+    }
+    else
+    {
+        if(consume_gpu[find] < size_mb)
+        {
+            Memory::total_gpu += size_mb - consume_gpu[find];
+            consume_gpu[find] = size_mb;
+            if(consume_gpu[find] > memory_warning_threshold_mb)
+            {
+                print(name_gpu[find], consume_gpu[find]);
+            }
+        }
+    }
+    return;
 }
 
 #endif
 
 void Memory::print(const std::string& mem_name, double size_mb)
 {
-	GlobalV::ofs_running <<"\n *** Memory Allocation Warning *** "
-	<<" "<< mem_name <<" "<< size_mb <<" MB" << std::endl;
-	return;
+    GlobalV::ofs_running <<"\n *** Memory Allocation Warning *** "
+    <<" "<< mem_name <<" "<< size_mb <<" MB" << std::endl;
+    return;
 }
 
 
 void Memory::finish(std::ofstream &ofs)
 {
-	print_all(ofs);
-	if(init_flag)
-	{
-		delete[] name;
-		delete[] class_name;
-		delete[] consume;
-		init_flag = false;
-	}
+    print_all(ofs);
+    if(init_flag)
+    {
+        delete[] name;
+        delete[] class_name;
+        delete[] consume;
+        init_flag = false;
+    }
 #if defined(__CUDA) || defined(__ROCM)
-	if(init_flag_gpu)
-	{
-		delete[] name_gpu;
-		delete[] class_name_gpu;
-		delete[] consume_gpu;
-		init_flag_gpu = false;
-	}
+    if(init_flag_gpu)
+    {
+        delete[] name_gpu;
+        delete[] class_name_gpu;
+        delete[] consume_gpu;
+        init_flag_gpu = false;
+    }
 #endif
-	return;
+    return;
 }
 
 void Memory::print_all(std::ofstream &ofs)
 {
-	if(!init_flag) 
-	{
-		return;
-	}
+    if(!init_flag) 
+    {
+        return;
+    }
 
-	const double small = 1.0; // unit is MB 
+    const double small = 1.0; // unit is MB 
 #ifdef __MPI
-	Parallel_Reduce::reduce_all(Memory::total);
+    Parallel_Reduce::reduce_all(Memory::total);
 #if defined(__CUDA) || defined(__ROCM)
-	Parallel_Reduce::reduce_all(Memory::total_gpu);
+    Parallel_Reduce::reduce_all(Memory::total_gpu);
 #endif
 #endif
-	ofs <<"\n NAME-------------------------|MEMORY(MB)------------------" << std::endl;
+    ofs <<"\n NAME-------------------------|MEMORY(MB)------------------" << std::endl;
     ofs << std::right;
-	ofs << std::setw(30)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total << std::endl;
+    ofs << std::setw(30)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total << std::endl;
     
     assert(n_memory>0);
 
-	bool *print_flag = new bool[n_memory];
+    bool *print_flag = new bool[n_memory];
 
-	for(int i=0; i<n_memory; i++) 
-	{
-		print_flag[i] = false;
-	}	
+    for(int i=0; i<n_memory; i++) 
+    {
+        print_flag[i] = false;
+    }	
 
-	for (int i=0; i<n_memory; i++)
+    for (int i=0; i<n_memory; i++)
     {
 #ifdef __MPI
-		Parallel_Reduce::reduce_all(consume[i]);
+        Parallel_Reduce::reduce_all(consume[i]);
 #endif
-	}
-
-	for (int i=0; i<n_memory; i++) // Xiaoyang fix memory record sum bug 2023/10/25
-	{
-		int k = 0;
-		double tmp = -1.0;
-		for(int j=0; j<n_memory; j++)
-		{
-			if(print_flag[j])
-			{
-				continue;
-			}
-			else if(tmp < consume[j])
-			{
-				k = j;
-				tmp = consume[j];
-			}
-		}
-		print_flag[k] = true;
-		if ( consume[k] < small )
+    }
+
+    for (int i=0; i<n_memory; i++) // Xiaoyang fix memory record sum bug 2023/10/25
+    {
+        int k = 0;
+        double tmp = -1.0;
+        for(int j=0; j<n_memory; j++)
         {
-			continue;
-		}
-		else
-		{
-			ofs << std::setw(30) << name[k]
+            if(print_flag[j])
+            {
+                continue;
+            }
+            else if(tmp < consume[j])
+            {
+                k = j;
+                tmp = consume[j];
+            }
+        }
+        print_flag[k] = true;
+        if ( consume[k] < small )
+        {
+            continue;
+        }
+        else
+        {
+            ofs << std::setw(30) << name[k]
             << std::setw(15) << consume[k] << std::endl;
-		}
+        }
 
-	}
+    }
 
 #if defined(__CUDA) || defined(__ROCM)
-	if(!init_flag_gpu) 
-	{
-		delete[] print_flag;
-		return;
-	}
-
-	ofs <<"\n NAME-------------------------|GPU MEMORY(MB)--------------" << std::endl;
-	ofs <<std::setw(30)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total_gpu << std::endl;
+    if(!init_flag_gpu) 
+    {
+        delete[] print_flag;
+        return;
+    }
+
+    ofs <<"\n NAME-------------------------|GPU MEMORY(MB)--------------" << std::endl;
+    ofs <<std::setw(30)<< "total" << std::setw(15) <<std::setprecision(4)<< Memory::total_gpu << std::endl;
     
     assert(n_memory>0);
 
-	bool *print_flag_gpu = new bool[n_memory];
+    bool *print_flag_gpu = new bool[n_memory];
 
-	for(int i=0; i<n_memory; i++) 
-	{
-		print_flag_gpu[i] = false;
-	}	
+    for(int i=0; i<n_memory; i++) 
+    {
+        print_flag_gpu[i] = false;
+    }	
 
-	for (int i=0; i<n_memory; i++)
+    for (int i=0; i<n_memory; i++)
     {
 #ifdef __MPI
-		Parallel_Reduce::reduce_all(consume_gpu[i]);
+        Parallel_Reduce::reduce_all(consume_gpu[i]);
 #endif
-	}
-
-	for (int i=0; i<n_memory; i++) // Xiaoyang fix memory record sum bug 2023/10/25
-	{
-		int k = 0;
-		double tmp = -1.0;
-		for(int j=0; j<n_memory; j++)
-		{
-			if(print_flag_gpu[j])
-			{
-				continue;
-			}
-			else if(tmp < consume_gpu[j])
-			{
-				k = j;
-				tmp = consume_gpu[j];
-			}
-		}
-		print_flag_gpu[k] = true;
-		if ( consume_gpu[k] < small )
+    }
+
+    for (int i=0; i<n_memory; i++) // Xiaoyang fix memory record sum bug 2023/10/25
+    {
+        int k = 0;
+        double tmp = -1.0;
+        for(int j=0; j<n_memory; j++)
+        {
+            if(print_flag_gpu[j])
+            {
+                continue;
+            }
+            else if(tmp < consume_gpu[j])
+            {
+                k = j;
+                tmp = consume_gpu[j];
+            }
+        }
+        print_flag_gpu[k] = true;
+        if ( consume_gpu[k] < small )
+        {
+            continue;
+        }
+        else
         {
-			continue;
-		}
-		else
-		{
-			ofs << std::setw(30) << name_gpu[k]
+            ofs << std::setw(30) << name_gpu[k]
             << std::setw(15) << consume_gpu[k] << std::endl;
-		}
+        }
 
-	}
+    }
 
-	delete[] print_flag_gpu;
+    delete[] print_flag_gpu;
 #endif
 
-	ofs<<" -------------   < 1.0 MB has been ignored ----------------"<<std::endl;
+    ofs<<" -------------   < 1.0 MB has been ignored ----------------"<<std::endl;
     ofs<<" ----------------------------------------------------------"<<std::endl;
 
-	delete[] print_flag; //mohan fix by valgrind at 2012-04-02
-	return;
+    delete[] print_flag; //mohan fix by valgrind at 2012-04-02
+    return;
 }
 
 }
diff --git a/source/source_base/module_external/blacs_connector.h b/source/source_base/module_external/blacs_connector.h
index 61c67324e87..1aa23a479d9 100644
--- a/source/source_base/module_external/blacs_connector.h
+++ b/source/source_base/module_external/blacs_connector.h
@@ -33,16 +33,16 @@
 
 extern "C"
 {
-	void Cblacs_pinfo(int *myid, int *nprocs);
-	void Cblacs_get(int icontxt, int what, int *val);
-	void Cblacs_gridmap(int* icontxt, int *usermap, int ldumap, int nprow, int npcol);
-		// Informational and Miscellaneous
-	void Cblacs_gridinfo(int icontxt, int* nprow, int *npcol, int *myprow, int *mypcol);
+    void Cblacs_pinfo(int *myid, int *nprocs);
+    void Cblacs_get(int icontxt, int what, int *val);
+    void Cblacs_gridmap(int* icontxt, int *usermap, int ldumap, int nprow, int npcol);
+        // Informational and Miscellaneous
+    void Cblacs_gridinfo(int icontxt, int* nprow, int *npcol, int *myprow, int *mypcol);
     void Cblacs_gridinit(int* icontxt, char* layout, int nprow, int npcol);
     void Cblacs_gridexit(int icontxt);
     int Cblacs_pnum(int icontxt, int prow, int pcol);
     void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol);
-	void Cblacs_exit(int icontxt);
+    void Cblacs_exit(int icontxt);
 
     // broadcast (send/recv)
     void Cigebs2d(int ConTxt, char *scope, char *top, int m, int n, int *A, int lda);
@@ -73,19 +73,19 @@ void Cxgebs2d(int ConTxt, char *scope, char *top, int m, int n, T *A, int lda)
         std::is_same<T,std::complex<double>>::value,
         "Type not supported");
 
-	if (std::is_same<T, int>::value) {
+    if (std::is_same<T, int>::value) {
         Cigebs2d(ConTxt, scope, top, m, n, reinterpret_cast<int*>(A), lda);
     }
-	if (std::is_same<T, float>::value) {
+    if (std::is_same<T, float>::value) {
         Csgebs2d(ConTxt, scope, top, m, n, reinterpret_cast<float*>(A), lda);
     }
-	if (std::is_same<T, double>::value) {
+    if (std::is_same<T, double>::value) {
         Cdgebs2d(ConTxt, scope, top, m, n, reinterpret_cast<double*>(A), lda);
     }
-	if (std::is_same<T, std::complex<float>>::value) {
+    if (std::is_same<T, std::complex<float>>::value) {
         Ccgebs2d(ConTxt, scope, top, m, n, reinterpret_cast<std::complex<float>*>(A), lda);
     }
-	if (std::is_same<T, std::complex<double>>::value) {
+    if (std::is_same<T, std::complex<double>>::value) {
         Czgebs2d(ConTxt, scope, top, m, n, reinterpret_cast<std::complex<double>*>(A), lda);
     }
 }
@@ -101,19 +101,19 @@ void Cxgebr2d(int ConTxt, char *scope, char *top, int m, int n, T *A, int lda, i
         std::is_same<T,std::complex<double>>::value,
         "Type not supported");
 
-	if (std::is_same<T, int>::value) {
+    if (std::is_same<T, int>::value) {
         Cigebr2d(ConTxt, scope, top, m, n, reinterpret_cast<int*>(A), lda, rsrc, csrc);
     }
-	if (std::is_same<T, float>::value) {
+    if (std::is_same<T, float>::value) {
         Csgebr2d(ConTxt, scope, top, m, n, reinterpret_cast<float*>(A), lda, rsrc, csrc);
     }
-	if (std::is_same<T, double>::value) {
+    if (std::is_same<T, double>::value) {
         Cdgebr2d(ConTxt, scope, top, m, n, reinterpret_cast<double*>(A), lda, rsrc, csrc);
     }
-	if (std::is_same<T, std::complex<float>>::value) {
+    if (std::is_same<T, std::complex<float>>::value) {
         Ccgebr2d(ConTxt, scope, top, m, n, reinterpret_cast<std::complex<float>*>(A), lda, rsrc, csrc);
     }
-	if (std::is_same<T, std::complex<double>>::value) {
+    if (std::is_same<T, std::complex<double>>::value) {
         Czgebr2d(ConTxt, scope, top, m, n, reinterpret_cast<std::complex<double>*>(A), lda, rsrc, csrc);
     }
 }
diff --git a/source/source_base/module_external/blas_connector.h b/source/source_base/module_external/blas_connector.h
index 0e34c42f08e..22f9f99212d 100644
--- a/source/source_base/module_external/blas_connector.h
+++ b/source/source_base/module_external/blas_connector.h
@@ -203,165 +203,165 @@ class BlasConnector
 {
 public:
 
-	// Peize Lin add 2016-08-04
-	// y=a*x+y
-	static
-	void axpy( const int n, const float alpha, const float *X, const int incX, float *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // Peize Lin add 2016-08-04
+    // y=a*x+y
+    static
+    void axpy( const int n, const float alpha, const float *X, const int incX, float *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void axpy( const int n, const double alpha, const double *X, const int incX, double *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void axpy( const int n, const double alpha, const double *X, const int incX, double *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void axpy( const int n, const std::complex<float> alpha, const std::complex<float> *X, const int incX, std::complex<float> *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void axpy( const int n, const std::complex<float> alpha, const std::complex<float> *X, const int incX, std::complex<float> *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void axpy( const int n, const std::complex<double> alpha, const std::complex<double> *X, const int incX, std::complex<double> *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void axpy( const int n, const std::complex<double> alpha, const std::complex<double> *X, const int incX, std::complex<double> *Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
 
-	// Peize Lin add 2016-08-04
-	// x=a*x
-	static
-	void scal( const int n,  const float alpha, float *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // Peize Lin add 2016-08-04
+    // x=a*x
+    static
+    void scal( const int n,  const float alpha, float *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void scal( const int n, const double alpha, double *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void scal( const int n, const double alpha, double *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void scal( const int n, const std::complex<float> alpha, std::complex<float> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void scal( const int n, const std::complex<float> alpha, std::complex<float> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void scal( const int n, const std::complex<double> alpha, std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void scal( const int n, const std::complex<double> alpha, std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
 
-	// Peize Lin add 2017-10-27
-	// d=x*y
-	static
-	float dot( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // Peize Lin add 2017-10-27
+    // d=x*y
+    static
+    float dot( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	double dot( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    double dot( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// d=x*y
-	static
-	float dotu( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // d=x*y
+    static
+    float dotu( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	double dotu( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    double dotu( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	std::complex<float> dotu( const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    std::complex<float> dotu( const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	std::complex<double> dotu( const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    std::complex<double> dotu( const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// d=x.conj()*y
-	static
-	float dotc( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // d=x.conj()*y
+    static
+    float dotc( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	double dotc( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    double dotc( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	std::complex<float> dotc( const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    std::complex<float> dotc( const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	std::complex<double> dotc( const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    std::complex<double> dotc( const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// Peize Lin add 2017-10-27, fix bug trans 2019-01-17
-	// C = a * A.? * B.? + b * C
-	// Row Major by default
-	static
-	void gemm(const char transa, const char transb, const int m, const int n, const int k,
-		const float alpha, const float *a, const int lda, const float *b, const int ldb,
-		const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // Peize Lin add 2017-10-27, fix bug trans 2019-01-17
+    // C = a * A.? * B.? + b * C
+    // Row Major by default
+    static
+    void gemm(const char transa, const char transb, const int m, const int n, const int k,
+        const float alpha, const float *a, const int lda, const float *b, const int ldb,
+        const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void gemm(const char transa, const char transb, const int m, const int n, const int k,
-		const double alpha, const double *a, const int lda, const double *b, const int ldb,
-		const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void gemm(const char transa, const char transb, const int m, const int n, const int k,
+        const double alpha, const double *a, const int lda, const double *b, const int ldb,
+        const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
     static
     void gemm(const char transa, const char transb, const int m, const int n, const int k,
               const std::complex<float> alpha, const std::complex<float> *a, const int lda, const std::complex<float> *b, const int ldb,
               const std::complex<float> beta, std::complex<float> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void gemm(const char transa, const char transb, const int m, const int n, const int k,
-		const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
-		const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void gemm(const char transa, const char transb, const int m, const int n, const int k,
+        const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
+        const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// Col-Major if you need to use it
+    // Col-Major if you need to use it
 
-	static
-	void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
-		const float alpha, const float *a, const int lda, const float *b, const int ldb,
-		const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
+        const float alpha, const float *a, const int lda, const float *b, const int ldb,
+        const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
-		const double alpha, const double *a, const int lda, const double *b, const int ldb,
-		const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
+        const double alpha, const double *a, const int lda, const double *b, const int ldb,
+        const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
     static
     void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
               const std::complex<float> alpha, const std::complex<float> *a, const int lda, const std::complex<float> *b, const int ldb,
               const std::complex<float> beta, std::complex<float> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
-		const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
-		const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
+        const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
+        const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// side=='L': C = a * A * B + b * C.
-	// side=='R': C = a * B * A + b * C.
-	// 		A == A^T
-	// Because you cannot pack symm or hemm into a row-major kernel by exchanging parameters, so only col-major functions are provided.
-	static
-	void symm_cm(const char side, const char uplo, const int m, const int n,
-		const float alpha, const float *a, const int lda, const float *b, const int ldb,
-		const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    // side=='L': C = a * A * B + b * C.
+    // side=='R': C = a * B * A + b * C.
+    // 		A == A^T
+    // Because you cannot pack symm or hemm into a row-major kernel by exchanging parameters, so only col-major functions are provided.
+    static
+    void symm_cm(const char side, const char uplo, const int m, const int n,
+        const float alpha, const float *a, const int lda, const float *b, const int ldb,
+        const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void symm_cm(const char side, const char uplo, const int m, const int n,
-		const double alpha, const double *a, const int lda, const double *b, const int ldb,
-		const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void symm_cm(const char side, const char uplo, const int m, const int n,
+        const double alpha, const double *a, const int lda, const double *b, const int ldb,
+        const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
     static
     void symm_cm(const char side, const char uplo, const int m, const int n,
               const std::complex<float> alpha, const std::complex<float> *a, const int lda, const std::complex<float> *b, const int ldb,
               const std::complex<float> beta, std::complex<float> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void symm_cm(const char side, const char uplo, const int m, const int n,
-		const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
-		const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	// side=='L': C = a * A * B + b * C.
-	// side=='R': C = a * B * A + b * C.
-	// 		A == A^H
-	static
-	void hemm_cm(const char side, const char uplo, const int m, const int n,
-		const float alpha, const float *a, const int lda, const float *b, const int ldb,
-		const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	static
-	void hemm_cm(const char side, const char uplo, const int m, const int n,
-		const double alpha, const double *a, const int lda, const double *b, const int ldb,
-		const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	static
+    static
+    void symm_cm(const char side, const char uplo, const int m, const int n,
+        const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
+        const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    // side=='L': C = a * A * B + b * C.
+    // side=='R': C = a * B * A + b * C.
+    // 		A == A^H
+    static
+    void hemm_cm(const char side, const char uplo, const int m, const int n,
+        const float alpha, const float *a, const int lda, const float *b, const int ldb,
+        const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    static
+    void hemm_cm(const char side, const char uplo, const int m, const int n,
+        const double alpha, const double *a, const int lda, const double *b, const int ldb,
+        const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    static
     void hemm_cm(char side, char uplo, int m, int n,
             std::complex<float> alpha, std::complex<float> *a, int lda, std::complex<float> *b, int ldb,
             std::complex<float> beta, std::complex<float> *c, int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	static
-	void hemm_cm(char side, char uplo, int m, int n,
-		std::complex<double> alpha, std::complex<double> *a, int lda, std::complex<double> *b, int ldb,
-		std::complex<double> beta, std::complex<double> *c, int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+    static
+    void hemm_cm(char side, char uplo, int m, int n,
+        std::complex<double> alpha, std::complex<double> *a, int lda, std::complex<double> *b, int ldb,
+        std::complex<double> beta, std::complex<double> *c, int ldc, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// y = A*x + beta*y
-	static
-	void gemv(const char trans, const int m, const int n,
+    // y = A*x + beta*y
+    static
+    void gemv(const char trans, const int m, const int n,
         const float alpha, const float* A, const int lda, const float* X, const int incx,
         const float beta, float* Y, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
@@ -380,67 +380,67 @@ class BlasConnector
               const std::complex<double> alpha, const std::complex<double> *A, const int lda, const std::complex<double> *X, const int incx,
               const std::complex<double> beta, std::complex<double> *Y, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
 
-	// Peize Lin add 2018-06-12
-	// out = ||x||_2
-	static
-	float nrm2( const int n, const float *X, const int, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
-
-	static
-	double nrm2( const int n, const double *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
-
-	static
-	double nrm2( const int n, const std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
-
-
-	// copies a into b
-	static
-	void copy(const int n, const double *a, const int incx, double *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	static
-	void copy(const int n, const float *a, const int incx, float *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	static
-	void copy(const int n, const std::complex<float> *a, const int incx, std::complex<float> *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	static
-	void copy(const int n, const std::complex<double> *a, const int incx, std::complex<double> *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
-
-	// There is some other operators needed, so implemented manually here
-	template <typename T, typename Operand>
-	static
-	void vector_mul_vector(const int& dim,
-	                       T* result,
-	                       const T* vector1,
-	                       const Operand* vector2,
-	                       base_device::AbacusDevice_t device_type);
-
-	template <typename T, typename Operand>
-	static
-	void vector_div_vector(const int& dim,
-	                       T* result,
-	                       const T* vector1,
-	                       const Operand* vector2,
-	                       base_device::AbacusDevice_t device_type);
-
-	// result = constant1 * vector1 + constant2 * vector2
-	template <typename T, typename Scalar>
-	static
-	void vector_add_vector(const int& dim,
-	                       T* result,
-	                       const T* vector1,
-	                       const Scalar constant1,
-	                       const T* vector2,
-	                       const Scalar constant2,
-	                       base_device::AbacusDevice_t device_type);
+    // Peize Lin add 2018-06-12
+    // out = ||x||_2
+    static
+    float nrm2( const int n, const float *X, const int, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
+
+    static
+    double nrm2( const int n, const double *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
+
+    static
+    double nrm2( const int n, const std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice );
+
+
+    // copies a into b
+    static
+    void copy(const int n, const double *a, const int incx, double *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    static
+    void copy(const int n, const float *a, const int incx, float *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    static
+    void copy(const int n, const std::complex<float> *a, const int incx, std::complex<float> *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    static
+    void copy(const int n, const std::complex<double> *a, const int incx, std::complex<double> *b, const int incy, base_device::AbacusDevice_t device_type = base_device::AbacusDevice_t::CpuDevice);
+
+    // There is some other operators needed, so implemented manually here
+    template <typename T, typename Operand>
+    static
+    void vector_mul_vector(const int& dim,
+                           T* result,
+                           const T* vector1,
+                           const Operand* vector2,
+                           base_device::AbacusDevice_t device_type);
+
+    template <typename T, typename Operand>
+    static
+    void vector_div_vector(const int& dim,
+                           T* result,
+                           const T* vector1,
+                           const Operand* vector2,
+                           base_device::AbacusDevice_t device_type);
+
+    // result = constant1 * vector1 + constant2 * vector2
+    template <typename T, typename Scalar>
+    static
+    void vector_add_vector(const int& dim,
+                           T* result,
+                           const T* vector1,
+                           const Scalar constant1,
+                           const T* vector2,
+                           const Scalar constant2,
+                           base_device::AbacusDevice_t device_type);
 
 #ifdef __DSP
-	/// @brief Inject the DSP cluster id used by mt-allocator BLAS kernels.
-	/// Caller-injected (typically once after input parameters are read).
-	/// Defaults to 0 if never set.
-	static void set_dsp_cluster_id(int id);
+    /// @brief Inject the DSP cluster id used by mt-allocator BLAS kernels.
+    /// Caller-injected (typically once after input parameters are read).
+    /// Defaults to 0 if never set.
+    static void set_dsp_cluster_id(int id);
 
 private:
-	static int dsp_cluster_id_;
+    static int dsp_cluster_id_;
 #endif
 };
 
@@ -454,17 +454,17 @@ class BlasConnector
 
 namespace BlasUtils{
 
-	static cublasHandle_t cublas_handle = nullptr;
+    static cublasHandle_t cublas_handle = nullptr;
 
-	void createGpuBlasHandle(); // Create a cublas/hipblas handle.
+    void createGpuBlasHandle(); // Create a cublas/hipblas handle.
 
-	void destoryBLAShandle(); // Destroy the cublas/hipblas handle. Do this when the software is about to end.
+    void destoryBLAShandle(); // Destroy the cublas/hipblas handle. Do this when the software is about to end.
 
-	cublasOperation_t judge_trans(bool is_complex, const char& trans, const char* name); // Translate a normal transpose parameter to a cublas/hipblas type.
+    cublasOperation_t judge_trans(bool is_complex, const char& trans, const char* name); // Translate a normal transpose parameter to a cublas/hipblas type.
 
-	cublasSideMode_t judge_side(const char& trans); // Translate a normal side parameter to a cublas/hipblas type.
+    cublasSideMode_t judge_side(const char& trans); // Translate a normal side parameter to a cublas/hipblas type.
 
-	cublasFillMode_t judge_fill(const char& trans); // Translate a normal fill parameter to a cublas/hipblas type.
+    cublasFillMode_t judge_fill(const char& trans); // Translate a normal fill parameter to a cublas/hipblas type.
 
 }
 
diff --git a/source/source_base/module_external/blas_connector_base.cpp b/source/source_base/module_external/blas_connector_base.cpp
index b07f8a3a780..be0bc342c00 100644
--- a/source/source_base/module_external/blas_connector_base.cpp
+++ b/source/source_base/module_external/blas_connector_base.cpp
@@ -11,66 +11,66 @@
 
 namespace BlasUtils{
 
-	void createGpuBlasHandle(){
-		if (cublas_handle == nullptr) {
-			CHECK_CUBLAS(cublasCreate(&cublas_handle));
-		}
-	}
+    void createGpuBlasHandle(){
+        if (cublas_handle == nullptr) {
+            CHECK_CUBLAS(cublasCreate(&cublas_handle));
+        }
+    }
 
-	void destoryBLAShandle(){
-		if (cublas_handle != nullptr) {
-			CHECK_CUBLAS(cublasDestroy(cublas_handle));
-			cublas_handle = nullptr;
-		}
-	}
+    void destoryBLAShandle(){
+        if (cublas_handle != nullptr) {
+            CHECK_CUBLAS(cublasDestroy(cublas_handle));
+            cublas_handle = nullptr;
+        }
+    }
 
 
-	cublasOperation_t judge_trans(bool is_complex, const char& trans, const char* name)
-	{
-		if (trans == 'N')
-		{
-			return CUBLAS_OP_N;
-		}
-		else if(trans == 'T')
-		{
-			return CUBLAS_OP_T;
-		}
-		else if(is_complex && trans == 'C')
-		{
-			return CUBLAS_OP_C;
-		}
-		return CUBLAS_OP_N;
-	}
+    cublasOperation_t judge_trans(bool is_complex, const char& trans, const char* name)
+    {
+        if (trans == 'N')
+        {
+            return CUBLAS_OP_N;
+        }
+        else if(trans == 'T')
+        {
+            return CUBLAS_OP_T;
+        }
+        else if(is_complex && trans == 'C')
+        {
+            return CUBLAS_OP_C;
+        }
+        return CUBLAS_OP_N;
+    }
 
-	cublasSideMode_t judge_side(const char& trans)
-	{
-		if (trans == 'L')
-		{
-			return CUBLAS_SIDE_LEFT;
-		}
-		else if (trans == 'R')
-		{
-			return CUBLAS_SIDE_RIGHT;
-		}
-		return CUBLAS_SIDE_LEFT;
-	}
+    cublasSideMode_t judge_side(const char& trans)
+    {
+        if (trans == 'L')
+        {
+            return CUBLAS_SIDE_LEFT;
+        }
+        else if (trans == 'R')
+        {
+            return CUBLAS_SIDE_RIGHT;
+        }
+        return CUBLAS_SIDE_LEFT;
+    }
 
-	cublasFillMode_t judge_fill(const char& trans)
-	{
-		if (trans == 'F')
-		{
-			return CUBLAS_FILL_MODE_FULL;
-		}
-		else if (trans == 'U')
-		{
-			return CUBLAS_FILL_MODE_UPPER;
-		}
-		else if (trans == 'D')
-		{
-			return CUBLAS_FILL_MODE_LOWER;
-		}
-		return CUBLAS_FILL_MODE_FULL;
-	}
+    cublasFillMode_t judge_fill(const char& trans)
+    {
+        if (trans == 'F')
+        {
+            return CUBLAS_FILL_MODE_FULL;
+        }
+        else if (trans == 'U')
+        {
+            return CUBLAS_FILL_MODE_UPPER;
+        }
+        else if (trans == 'D')
+        {
+            return CUBLAS_FILL_MODE_LOWER;
+        }
+        return CUBLAS_FILL_MODE_FULL;
+    }
 
 } // namespace BlasUtils
 
diff --git a/source/source_base/module_external/blas_connector_matrix.cpp b/source/source_base/module_external/blas_connector_matrix.cpp
index 1e819d56ae0..964ce5cd9db 100644
--- a/source/source_base/module_external/blas_connector_matrix.cpp
+++ b/source/source_base/module_external/blas_connector_matrix.cpp
@@ -24,31 +24,31 @@ void BlasConnector::set_dsp_cluster_id(int id)
 // C = a * A.? * B.? + b * C
 // Row-Major part
 void BlasConnector::gemm(const char transa, const char transb, const int m, const int n, const int k,
-	const float alpha, const float *a, const int lda, const float *b, const int ldb,
-	const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const float alpha, const float *a, const int lda, const float *b, const int ldb,
+    const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		sgemm_(&transb, &transa, &n, &m, &k,
-		&alpha, b, &ldb, a, &lda,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        sgemm_(&transb, &transa, &n, &m, &k,
+        &alpha, b, &ldb, a, &lda,
+        &beta, c, &ldc);
+    }
 #ifdef __DSP
-	else if (device_type == base_device::AbacusDevice_t::DspDevice){
-		mtfunc::sgemm_mth_(&transb, &transa, &n, &m, &k,
-		&alpha, b, &ldb, a, &lda,
-		&beta, c, &ldc, BlasConnector::dsp_cluster_id_);
-	}
+    else if (device_type == base_device::AbacusDevice_t::DspDevice){
+        mtfunc::sgemm_mth_(&transb, &transa, &n, &m, &k,
+        &alpha, b, &ldb, a, &lda,
+        &beta, c, &ldc, BlasConnector::dsp_cluster_id_);
+    }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasOperation_t cutransA = BlasUtils::judge_trans(false, transa, "gemm_op");
-		cublasOperation_t cutransB = BlasUtils::judge_trans(false, transb, "gemm_op");
-		CHECK_CUBLAS(cublasSgemm(BlasUtils::cublas_handle, cutransA, cutransB, n, m, k, &alpha, b, ldb, a, lda, &beta, c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasOperation_t cutransA = BlasUtils::judge_trans(false, transa, "gemm_op");
+        cublasOperation_t cutransB = BlasUtils::judge_trans(false, transb, "gemm_op");
+        CHECK_CUBLAS(cublasSgemm(BlasUtils::cublas_handle, cutransA, cutransB, n, m, k, &alpha, b, ldb, a, lda, &beta, c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm(const char transa,
@@ -85,9 +85,9 @@ void BlasConnector::gemm(const char transa,
             cublasDgemm(BlasUtils::cublas_handle, cutransA, cutransB, n, m, k, &alpha, b, ldb, a, lda, &beta, c, ldc));
 #endif
     }
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm(const char transa,
@@ -138,9 +138,9 @@ void BlasConnector::gemm(const char transa,
                                    ldc));
 #endif
     }
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm(const char transa,
@@ -191,38 +191,38 @@ void BlasConnector::gemm(const char transa,
                                    ldc));
 #endif
     }
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // Col-Major part
 void BlasConnector::gemm_cm(const char transa, const char transb, const int m, const int n, const int k,
-	const float alpha, const float *a, const int lda, const float *b, const int ldb,
-	const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const float alpha, const float *a, const int lda, const float *b, const int ldb,
+    const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		sgemm_(&transa, &transb, &m, &n, &k,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        sgemm_(&transa, &transb, &m, &n, &k,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __DSP
-	else if (device_type == base_device::AbacusDevice_t::DspDevice){
-		mtfunc::sgemm_mth_(&transb, &transa, &m, &n, &k,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc, BlasConnector::dsp_cluster_id_);
-	}
+    else if (device_type == base_device::AbacusDevice_t::DspDevice){
+        mtfunc::sgemm_mth_(&transb, &transa, &m, &n, &k,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc, BlasConnector::dsp_cluster_id_);
+    }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasOperation_t cutransA = BlasUtils::judge_trans(false, transa, "gemm_op");
-		cublasOperation_t cutransB = BlasUtils::judge_trans(false, transb, "gemm_op");
-		CHECK_CUBLAS(cublasSgemm(BlasUtils::cublas_handle, cutransA, cutransB, m, n, k, &alpha, a, lda, b, ldb, &beta, c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasOperation_t cutransA = BlasUtils::judge_trans(false, transa, "gemm_op");
+        cublasOperation_t cutransB = BlasUtils::judge_trans(false, transb, "gemm_op");
+        CHECK_CUBLAS(cublasSgemm(BlasUtils::cublas_handle, cutransA, cutransB, m, n, k, &alpha, a, lda, b, ldb, &beta, c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm_cm(const char transa,
@@ -259,9 +259,9 @@ void BlasConnector::gemm_cm(const char transa,
             cublasDgemm(BlasUtils::cublas_handle, cutransA, cutransB, m, n, k, &alpha, a, lda, b, ldb, &beta, c, ldc));
     }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm_cm(const char transa,
@@ -312,9 +312,9 @@ void BlasConnector::gemm_cm(const char transa,
                                    ldc));
     }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemm_cm(const char transa,
@@ -365,160 +365,160 @@ void BlasConnector::gemm_cm(const char transa,
                                    ldc));
     }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // Symm and Hemm part. Only col-major is supported.
 
 void BlasConnector::symm_cm(const char side, const char uplo, const int m, const int n,
-	const float alpha, const float *a, const int lda, const float *b, const int ldb,
-	const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const float alpha, const float *a, const int lda, const float *b, const int ldb,
+    const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		ssymm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        ssymm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasSsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, &alpha, a, lda, b, ldb, &beta, c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasSsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, &alpha, a, lda, b, ldb, &beta, c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::symm_cm(const char side, const char uplo, const int m, const int n,
-	const double alpha, const double *a, const int lda, const double *b, const int ldb,
-	const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const double alpha, const double *a, const int lda, const double *b, const int ldb,
+    const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		dsymm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        dsymm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasDsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, &alpha, a, lda, b, ldb, &beta, c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasDsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, &alpha, a, lda, b, ldb, &beta, c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::symm_cm(const char side, const char uplo, const int m, const int n,
     const std::complex<float> alpha, const std::complex<float> *a, const int lda, const std::complex<float> *b, const int ldb,
     const std::complex<float> beta, std::complex<float> *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	csymm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        csymm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasCsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (float2*)&alpha, (float2*)a, lda, (float2*)b, ldb, (float2*)&beta, (float2*)c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasCsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (float2*)&alpha, (float2*)a, lda, (float2*)b, ldb, (float2*)&beta, (float2*)c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::symm_cm(const char side, const char uplo, const int m, const int n,
-	const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
-	const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const std::complex<double> alpha, const std::complex<double> *a, const int lda, const std::complex<double> *b, const int ldb,
+    const std::complex<double> beta, std::complex<double> *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		zsymm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zsymm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasZsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (double2*)&alpha, (double2*)a, lda, (double2*)b, ldb, (double2*)&beta, (double2*)c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasZsymm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (double2*)&alpha, (double2*)a, lda, (double2*)b, ldb, (double2*)&beta, (double2*)c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::hemm_cm(const char side, const char uplo, const int m, const int n,
-	const float alpha, const float *a, const int lda, const float *b, const int ldb,
-	const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const float alpha, const float *a, const int lda, const float *b, const int ldb,
+    const float beta, float *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	symm_cm(side, uplo, m, n, alpha, a, lda, b, ldb, beta, c, ldc, device_type);
+    symm_cm(side, uplo, m, n, alpha, a, lda, b, ldb, beta, c, ldc, device_type);
 }
 
 void BlasConnector::hemm_cm(const char side, const char uplo, const int m, const int n,
-	const double alpha, const double *a, const int lda, const double *b, const int ldb,
-	const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type)
+    const double alpha, const double *a, const int lda, const double *b, const int ldb,
+    const double beta, double *c, const int ldc, base_device::AbacusDevice_t device_type)
 {
-	symm_cm(side, uplo, m, n, alpha, a, lda, b, ldb, beta, c, ldc, device_type);
+    symm_cm(side, uplo, m, n, alpha, a, lda, b, ldb, beta, c, ldc, device_type);
 }
 
 void BlasConnector::hemm_cm(char side, char uplo, int m, int n,
     std::complex<float> alpha, std::complex<float> *a, int lda, std::complex<float> *b, int ldb,
     std::complex<float> beta, std::complex<float> *c, int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	chemm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        chemm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasChemm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (float2*)&alpha, (float2*)a, lda, (float2*)b, ldb, (float2*)&beta, (float2*)c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasChemm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (float2*)&alpha, (float2*)a, lda, (float2*)b, ldb, (float2*)&beta, (float2*)c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::hemm_cm(char side, char uplo, int m, int n,
-	std::complex<double> alpha, std::complex<double> *a, int lda, std::complex<double> *b, int ldb,
-	std::complex<double> beta, std::complex<double> *c, int ldc, base_device::AbacusDevice_t device_type)
+    std::complex<double> alpha, std::complex<double> *a, int lda, std::complex<double> *b, int ldb,
+    std::complex<double> beta, std::complex<double> *c, int ldc, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		zhemm_(&side, &uplo, &m, &n,
-		&alpha, a, &lda, b, &ldb,
-		&beta, c, &ldc);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zhemm_(&side, &uplo, &m, &n,
+        &alpha, a, &lda, b, &ldb,
+        &beta, c, &ldc);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasSideMode_t sideMode = BlasUtils::judge_side(side);
-		cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
-		CHECK_CUBLAS(cublasZhemm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (double2*)&alpha, (double2*)a, lda, (double2*)b, ldb, (double2*)&beta, (double2*)c, ldc));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasSideMode_t sideMode = BlasUtils::judge_side(side);
+        cublasFillMode_t fillMode = BlasUtils::judge_fill(uplo);
+        CHECK_CUBLAS(cublasZhemm(BlasUtils::cublas_handle, sideMode, fillMode, m, n, (double2*)&alpha, (double2*)a, lda, (double2*)b, ldb, (double2*)&beta, (double2*)c, ldc));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemv(const char trans, const int m, const int n,
     const float alpha, const float* A, const int lda, const float* X, const int incx,
     const float beta, float* Y, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	sgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        sgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
+    }
 #ifdef __DSP
     else if (device_type == base_device::AbacusDevice_t::DspDevice) {
         mtfunc::sgemv_mth_(&trans,
@@ -536,23 +536,23 @@ void BlasConnector::gemv(const char trans, const int m, const int n,
     }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasOperation_t cutransA = BlasUtils::judge_trans(false, trans, "gemv_op");
-		CHECK_CUBLAS(cublasSgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha, A, lda, X, incx, &beta, Y, incy));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasOperation_t cutransA = BlasUtils::judge_trans(false, trans, "gemv_op");
+        CHECK_CUBLAS(cublasSgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha, A, lda, X, incx, &beta, Y, incy));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemv(const char trans, const int m, const int n,
     const double alpha, const double* A, const int lda, const double* X, const int incx,
     const double beta, double* Y, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	dgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        dgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
+    }
 #ifdef __DSP
     else if (device_type == base_device::AbacusDevice_t::DspDevice) {
         mtfunc::dgemv_mth_(&trans,
@@ -570,23 +570,23 @@ void BlasConnector::gemv(const char trans, const int m, const int n,
     }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cublasOperation_t cutransA = BlasUtils::judge_trans(false, trans, "gemv_op");
-		CHECK_CUBLAS(cublasDgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha, A, lda, X, incx, &beta, Y, incy));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cublasOperation_t cutransA = BlasUtils::judge_trans(false, trans, "gemv_op");
+        CHECK_CUBLAS(cublasDgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha, A, lda, X, incx, &beta, Y, incy));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemv(const char trans, const int m, const int n,
     const std::complex<float> alpha, const std::complex<float> *A, const int lda, const std::complex<float> *X, const int incx,
     const std::complex<float> beta, std::complex<float> *Y, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	cgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        cgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
+    }
 #ifdef __DSP
     else if (device_type == base_device::AbacusDevice_t::DspDevice) {
         mtfunc::cgemv_mth_(&trans,
@@ -604,25 +604,25 @@ void BlasConnector::gemv(const char trans, const int m, const int n,
     }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cuFloatComplex alpha_cu = make_cuFloatComplex(alpha.real(), alpha.imag());
-    	cuFloatComplex beta_cu = make_cuFloatComplex(beta.real(), beta.imag());
-		cublasOperation_t cutransA = BlasUtils::judge_trans(true, trans, "gemv_op");
-		CHECK_CUBLAS(cublasCgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha_cu, (cuFloatComplex*)A, lda, (cuFloatComplex*)X, incx, &beta_cu, (cuFloatComplex*)Y, incy));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cuFloatComplex alpha_cu = make_cuFloatComplex(alpha.real(), alpha.imag());
+        cuFloatComplex beta_cu = make_cuFloatComplex(beta.real(), beta.imag());
+        cublasOperation_t cutransA = BlasUtils::judge_trans(true, trans, "gemv_op");
+        CHECK_CUBLAS(cublasCgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha_cu, (cuFloatComplex*)A, lda, (cuFloatComplex*)X, incx, &beta_cu, (cuFloatComplex*)Y, incy));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::gemv(const char trans, const int m, const int n,
     const std::complex<double> alpha, const std::complex<double> *A, const int lda, const std::complex<double> *X, const int incx,
     const std::complex<double> beta, std::complex<double> *Y, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-    	zgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zgemv_(&trans, &m, &n, &alpha, A, &lda, X, &incx, &beta, Y, &incy);
+    }
 #ifdef __DSP
     else if (device_type == base_device::AbacusDevice_t::DspDevice) {
         mtfunc::zgemv_mth_(&trans,
@@ -640,14 +640,14 @@ void BlasConnector::gemv(const char trans, const int m, const int n,
     }
 #endif
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		cuDoubleComplex alpha_cu = make_cuDoubleComplex(alpha.real(), alpha.imag());
-    	cuDoubleComplex beta_cu = make_cuDoubleComplex(beta.real(), beta.imag());
-		cublasOperation_t cutransA = BlasUtils::judge_trans(true, trans, "gemv_op");
-		CHECK_CUBLAS(cublasZgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha_cu, (cuDoubleComplex*)A, lda, (cuDoubleComplex*)X, incx, &beta_cu, (cuDoubleComplex*)Y, incy));
-	}
-#endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        cuDoubleComplex alpha_cu = make_cuDoubleComplex(alpha.real(), alpha.imag());
+        cuDoubleComplex beta_cu = make_cuDoubleComplex(beta.real(), beta.imag());
+        cublasOperation_t cutransA = BlasUtils::judge_trans(true, trans, "gemv_op");
+        CHECK_CUBLAS(cublasZgemv(BlasUtils::cublas_handle, cutransA, m, n, &alpha_cu, (cuDoubleComplex*)A, lda, (cuDoubleComplex*)X, incx, &beta_cu, (cuDoubleComplex*)Y, incy));
+    }
+#endif
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
\ No newline at end of file
diff --git a/source/source_base/module_external/blas_connector_vector.cpp b/source/source_base/module_external/blas_connector_vector.cpp
index 7aa7296a96b..37b4c327660 100644
--- a/source/source_base/module_external/blas_connector_vector.cpp
+++ b/source/source_base/module_external/blas_connector_vector.cpp
@@ -17,349 +17,349 @@
 
 void BlasConnector::axpy( const int n, const float alpha, const float *X, const int incX, float *Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		saxpy_(&n, &alpha, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        saxpy_(&n, &alpha, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasSaxpy(BlasUtils::cublas_handle, n, &alpha, X, incX, Y, incY));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasSaxpy(BlasUtils::cublas_handle, n, &alpha, X, incX, Y, incY));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::axpy( const int n, const double alpha, const double *X, const int incX, double *Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		daxpy_(&n, &alpha, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        daxpy_(&n, &alpha, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasDaxpy(BlasUtils::cublas_handle, n, &alpha, X, incX, Y, incY));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasDaxpy(BlasUtils::cublas_handle, n, &alpha, X, incX, Y, incY));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::axpy( const int n, const std::complex<float> alpha, const std::complex<float> *X, const int incX, std::complex<float> *Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		caxpy_(&n, &alpha, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        caxpy_(&n, &alpha, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasCaxpy(BlasUtils::cublas_handle, n, (float2*)&alpha, (float2*)X, incX, (float2*)Y, incY));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasCaxpy(BlasUtils::cublas_handle, n, (float2*)&alpha, (float2*)X, incX, (float2*)Y, incY));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::axpy( const int n, const std::complex<double> alpha, const std::complex<double> *X, const int incX, std::complex<double> *Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		zaxpy_(&n, &alpha, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zaxpy_(&n, &alpha, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasZaxpy(BlasUtils::cublas_handle, n, (double2*)&alpha, (double2*)X, incX, (double2*)Y, incY));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasZaxpy(BlasUtils::cublas_handle, n, (double2*)&alpha, (double2*)X, incX, (double2*)Y, incY));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 
 // x=a*x
 void BlasConnector::scal( const int n,  const float alpha, float *X, const int incX, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		sscal_(&n, &alpha, X, &incX);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        sscal_(&n, &alpha, X, &incX);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasSscal(BlasUtils::cublas_handle, n, &alpha, X, incX));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasSscal(BlasUtils::cublas_handle, n, &alpha, X, incX));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::scal( const int n, const double alpha, double *X, const int incX, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		dscal_(&n, &alpha, X, &incX);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        dscal_(&n, &alpha, X, &incX);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasDscal(BlasUtils::cublas_handle, n, &alpha, X, incX));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasDscal(BlasUtils::cublas_handle, n, &alpha, X, incX));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::scal( const int n, const std::complex<float> alpha, std::complex<float> *X, const int incX, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		cscal_(&n, &alpha, X, &incX);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        cscal_(&n, &alpha, X, &incX);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasCscal(BlasUtils::cublas_handle, n, (float2*)&alpha, (float2*)X, incX));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasCscal(BlasUtils::cublas_handle, n, (float2*)&alpha, (float2*)X, incX));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::scal( const int n, const std::complex<double> alpha, std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		zscal_(&n, &alpha, X, &incX);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zscal_(&n, &alpha, X, &incX);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
-		CHECK_CUBLAS(cublasZscal(BlasUtils::cublas_handle, n, (double2*)&alpha, (double2*)X, incX));
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice) {
+        CHECK_CUBLAS(cublasZscal(BlasUtils::cublas_handle, n, (double2*)&alpha, (double2*)X, incX));
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 
 // d=x*y
 float BlasConnector::dot( const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		return sdot_(&n, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        return sdot_(&n, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice){
-		float result = 0.0;
-		CHECK_CUBLAS(cublasSdot(BlasUtils::cublas_handle, n, X, incX, Y, incY, &result));
-		return result;
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice){
+        float result = 0.0;
+        CHECK_CUBLAS(cublasSdot(BlasUtils::cublas_handle, n, X, incX, Y, incY, &result));
+        return result;
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 double BlasConnector::dot( const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		return ddot_(&n, X, &incX, Y, &incY);
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        return ddot_(&n, X, &incX, Y, &incY);
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice){
-		double result = 0.0;
-		CHECK_CUBLAS(cublasDdot(BlasUtils::cublas_handle, n, X, incX, Y, incY, &result));
-		return result;
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice){
+        double result = 0.0;
+        CHECK_CUBLAS(cublasDdot(BlasUtils::cublas_handle, n, X, incX, Y, incY, &result));
+        return result;
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // d=x*y
 float BlasConnector::dotu(const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	return BlasConnector::dot(n, X, incX, Y, incY, device_type);
+    return BlasConnector::dot(n, X, incX, Y, incY, device_type);
 }
 
 double BlasConnector::dotu(const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	return BlasConnector::dot(n, X, incX, Y, incY, device_type);
+    return BlasConnector::dot(n, X, incX, Y, incY, device_type);
 }
 
 std::complex<float> BlasConnector::dotu(const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		const int incX2 = 2 * incX;
-		const int incY2 = 2 * incY;
-		const float*const x = reinterpret_cast<const float*const>(X);
-		const float*const y = reinterpret_cast<const float*const>(Y);
-		//Re(result)=Re(x)*Re(y)-Im(x)*Im(y)
-		//Im(result)=Re(x)*Im(y)+Im(x)*Re(y)
-		return std::complex<float>(
-			BlasConnector::dot(n, x, incX2, y,   incY2, device_type) - dot(n, x+1, incX2, y+1, incY2, device_type),
-			BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) + dot(n, x+1, incX2, y,   incY2, device_type));
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        const int incX2 = 2 * incX;
+        const int incY2 = 2 * incY;
+        const float*const x = reinterpret_cast<const float*const>(X);
+        const float*const y = reinterpret_cast<const float*const>(Y);
+        //Re(result)=Re(x)*Re(y)-Im(x)*Im(y)
+        //Im(result)=Re(x)*Im(y)+Im(x)*Re(y)
+        return std::complex<float>(
+            BlasConnector::dot(n, x, incX2, y,   incY2, device_type) - dot(n, x+1, incX2, y+1, incY2, device_type),
+            BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) + dot(n, x+1, incX2, y,   incY2, device_type));
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 std::complex<double> BlasConnector::dotu(const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		const int incX2 = 2 * incX;
-		const int incY2 = 2 * incY;
-		const double*const x = reinterpret_cast<const double*const>(X);
-		const double*const y = reinterpret_cast<const double*const>(Y);
-		//Re(result)=Re(x)*Re(y)-Im(x)*Im(y)
-		//Im(result)=Re(x)*Im(y)+Im(x)*Re(y)
-		return std::complex<double>(
-			BlasConnector::dot(n, x, incX2, y,   incY2, device_type) - dot(n, x+1, incX2, y+1, incY2, device_type),
-			BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) + dot(n, x+1, incX2, y,   incY2, device_type));
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        const int incX2 = 2 * incX;
+        const int incY2 = 2 * incY;
+        const double*const x = reinterpret_cast<const double*const>(X);
+        const double*const y = reinterpret_cast<const double*const>(Y);
+        //Re(result)=Re(x)*Re(y)-Im(x)*Im(y)
+        //Im(result)=Re(x)*Im(y)+Im(x)*Re(y)
+        return std::complex<double>(
+            BlasConnector::dot(n, x, incX2, y,   incY2, device_type) - dot(n, x+1, incX2, y+1, incY2, device_type),
+            BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) + dot(n, x+1, incX2, y,   incY2, device_type));
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // d = x.conj() * Vy
 float BlasConnector::dotc(const int n, const float*const X, const int incX, const float*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	return BlasConnector::dot(n, X, incX, Y, incY, device_type);
+    return BlasConnector::dot(n, X, incX, Y, incY, device_type);
 }
 
 double BlasConnector::dotc(const int n, const double*const X, const int incX, const double*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	return BlasConnector::dot(n, X, incX, Y, incY, device_type);
+    return BlasConnector::dot(n, X, incX, Y, incY, device_type);
 }
 
 std::complex<float> BlasConnector::dotc(const int n, const std::complex<float>*const X, const int incX, const std::complex<float>*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		const int incX2 = 2 * incX;
-		const int incY2 = 2 * incY;
-		const float*const x = reinterpret_cast<const float*const>(X);
-		const float*const y = reinterpret_cast<const float*const>(Y);
-		// Re(result)=Re(X)*Re(Y)+Im(X)*Im(Y)
-		// Im(result)=Re(X)*Im(Y)-Im(X)*Re(Y)
-		return std::complex<float>(
-			BlasConnector::dot(n, x, incX2, y,   incY2, device_type) + dot(n, x+1, incX2, y+1, incY2, device_type),
-			BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) - dot(n, x+1, incX2, y,   incY2, device_type));
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        const int incX2 = 2 * incX;
+        const int incY2 = 2 * incY;
+        const float*const x = reinterpret_cast<const float*const>(X);
+        const float*const y = reinterpret_cast<const float*const>(Y);
+        // Re(result)=Re(X)*Re(Y)+Im(X)*Im(Y)
+        // Im(result)=Re(X)*Im(Y)-Im(X)*Re(Y)
+        return std::complex<float>(
+            BlasConnector::dot(n, x, incX2, y,   incY2, device_type) + dot(n, x+1, incX2, y+1, incY2, device_type),
+            BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) - dot(n, x+1, incX2, y,   incY2, device_type));
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 std::complex<double> BlasConnector::dotc(const int n, const std::complex<double>*const X, const int incX, const std::complex<double>*const Y, const int incY, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		const int incX2 = 2 * incX;
-		const int incY2 = 2 * incY;
-		const double*const x = reinterpret_cast<const double*const>(X);
-		const double*const y = reinterpret_cast<const double*const>(Y);
-		// Re(result)=Re(X)*Re(Y)+Im(X)*Im(Y)
-		// Im(result)=Re(X)*Im(Y)-Im(X)*Re(Y)
-		return std::complex<double>(
-			BlasConnector::dot(n, x, incX2, y,   incY2, device_type) + dot(n, x+1, incX2, y+1, incY2, device_type),
-			BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) - dot(n, x+1, incX2, y,   incY2, device_type));
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        const int incX2 = 2 * incX;
+        const int incY2 = 2 * incY;
+        const double*const x = reinterpret_cast<const double*const>(X);
+        const double*const y = reinterpret_cast<const double*const>(Y);
+        // Re(result)=Re(X)*Re(Y)+Im(X)*Im(Y)
+        // Im(result)=Re(X)*Im(Y)-Im(X)*Re(Y)
+        return std::complex<double>(
+            BlasConnector::dot(n, x, incX2, y,   incY2, device_type) + dot(n, x+1, incX2, y+1, incY2, device_type),
+            BlasConnector::dot(n, x, incX2, y+1, incY2, device_type) - dot(n, x+1, incX2, y,   incY2, device_type));
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // out = ||x||_2
 float BlasConnector::nrm2( const int n, const float *X, const int incX, base_device::AbacusDevice_t device_type )
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		return snrm2_( &n, X, &incX );
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        return snrm2_( &n, X, &incX );
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice){
-		float result = 0.0;
-		CHECK_CUBLAS(cublasSnrm2(BlasUtils::cublas_handle, n, X, incX, &result));
-		return result;
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice){
+        float result = 0.0;
+        CHECK_CUBLAS(cublasSnrm2(BlasUtils::cublas_handle, n, X, incX, &result));
+        return result;
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 
 double BlasConnector::nrm2( const int n, const double *X, const int incX, base_device::AbacusDevice_t device_type )
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		return dnrm2_( &n, X, &incX );
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        return dnrm2_( &n, X, &incX );
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice){
-		double result = 0.0;
-		CHECK_CUBLAS(cublasDnrm2(BlasUtils::cublas_handle, n, X, incX, &result));
-		return result;
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice){
+        double result = 0.0;
+        CHECK_CUBLAS(cublasDnrm2(BlasUtils::cublas_handle, n, X, incX, &result));
+        return result;
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 
 double BlasConnector::nrm2( const int n, const std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type )
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		return dznrm2_( &n, X, &incX );
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        return dznrm2_( &n, X, &incX );
+    }
 #ifdef __CUDA
-	else if (device_type == base_device::AbacusDevice_t::GpuDevice){
-		double result = 0.0;
-		CHECK_CUBLAS(cublasDznrm2(BlasUtils::cublas_handle, n, (double2*)X, incX, &result));
-		return result;
-	}
+    else if (device_type == base_device::AbacusDevice_t::GpuDevice){
+        double result = 0.0;
+        CHECK_CUBLAS(cublasDznrm2(BlasUtils::cublas_handle, n, (double2*)X, incX, &result));
+        return result;
+    }
 #endif
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 // copies a into b
 void BlasConnector::copy(const int n, const float *a, const int incx, float *b, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		scopy_(&n, a, &incx, b, &incy);
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        scopy_(&n, a, &incx, b, &incy);
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::copy(const int n, const double *a, const int incx, double *b, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		dcopy_(&n, a, &incx, b, &incy);
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        dcopy_(&n, a, &incx, b, &incy);
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::copy(const int n, const std::complex<float> *a, const int incx, std::complex<float> *b, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		ccopy_(&n, a, &incx, b, &incy);
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        ccopy_(&n, a, &incx, b, &incy);
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 void BlasConnector::copy(const int n, const std::complex<double> *a, const int incx, std::complex<double> *b, const int incy, base_device::AbacusDevice_t device_type)
 {
-	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
-		zcopy_(&n, a, &incx, b, &incy);
-	}
-	else {
-		throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
+    if (device_type == base_device::AbacusDevice_t::CpuDevice) {
+        zcopy_(&n, a, &incx, b, &incy);
+    }
+    else {
+        throw std::invalid_argument("device_type = " + std::to_string(device_type) + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
 }
 
 
diff --git a/source/source_base/module_external/lapack_connector.h b/source/source_base/module_external/lapack_connector.h
index c71e926eb84..ce381affe9f 100644
--- a/source/source_base/module_external/lapack_connector.h
+++ b/source/source_base/module_external/lapack_connector.h
@@ -439,29 +439,29 @@ namespace LapackConnector
         }
     }
 
-	// Peize Lin add 2015-12-27
-	static inline
-	char change_uplo(const char &uplo)
-	{
-		switch(uplo)
-		{
-			case 'U': return 'L';
-			case 'L': return 'U';
-			default: throw std::invalid_argument("uplo must be 'U' or 'L'");
-		}
-	}
-
-	// Peize Lin add 2019-04-14
-	static inline
-	char change_trans_NC(const char &trans)
-	{
-		switch(trans)
-		{
-			case 'N': return 'C';
-			case 'C': return 'N';
-			default: throw std::invalid_argument("trans must be 'N' or 'C'");
-		}
-	}
+    // Peize Lin add 2015-12-27
+    static inline
+    char change_uplo(const char &uplo)
+    {
+        switch(uplo)
+        {
+            case 'U': return 'L';
+            case 'L': return 'U';
+            default: throw std::invalid_argument("uplo must be 'U' or 'L'");
+        }
+    }
+
+    // Peize Lin add 2019-04-14
+    static inline
+    char change_trans_NC(const char &trans)
+    {
+        switch(trans)
+        {
+            case 'N': return 'C';
+            case 'C': return 'N';
+            default: throw std::invalid_argument("trans must be 'N' or 'C'");
+        }
+    }
 
     // wrap function of fortran lapack routine zheev.
     static inline
@@ -504,95 +504,95 @@ namespace LapackConnector
         return;
     }
 
-	// Peize Lin add 2016-07-09
-	static inline
-	void potrf( const char &uplo, const int &n, float*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		spotrf_( &uplo_changed, &n, A, &lda, &info );
-	}	
-	static inline
-	void potrf( const char &uplo, const int &n, double*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		dpotrf_( &uplo_changed, &n, A, &lda, &info );
-	}	
-	static inline
-	void potrf( const char &uplo, const int &n, std::complex<float>*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		cpotrf_( &uplo_changed, &n, A, &lda, &info );
-	}	
-	static inline
-	void potrf( const char &uplo, const int &n, std::complex<double>*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		zpotrf_( &uplo_changed, &n, A, &lda, &info );
-	}	
-
-	
-	// Peize Lin add 2016-07-09
-	static inline
-	void potri( const char &uplo, const int &n, float*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		spotri_( &uplo_changed, &n, A, &lda, &info);		
-	}	
-	static inline
-	void potri( const char &uplo, const int &n, double*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		dpotri_( &uplo_changed, &n, A, &lda, &info);		
-	}
-	static inline
-	void potri( const char &uplo, const int &n, std::complex<float>*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		cpotri_( &uplo_changed, &n, A, &lda, &info);		
-	}
-	static inline
-	void potri( const char &uplo, const int &n, std::complex<double>*const A, const int &lda, int &info )
-	{
-		const char uplo_changed = change_uplo(uplo);
-		zpotri_( &uplo_changed, &n, A, &lda, &info);		
-	}
-
-	// Peize Lin add 2016-07-09
-	static inline
-	void potrf( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info )
-	{
-		potrf( uplo, n, A.c, lda, info );
-	}	
-	static inline
-	void potrf( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info )
-	{
-		potrf( uplo, n, A.c, lda, info );
-	}	
-	
-	// Peize Lin add 2016-07-09
-	static inline
-	void potri( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info )
-	{
-		potri( uplo, n, A.c, lda, info);		
-	}	
-	static inline
-	void potri( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info )
-	{
-		potri( uplo, n, A.c, lda, info);		
-	}	
-	
-	// Peize Lin add 2019-04-14
-	// if trans=='N':	C = a * A * A.H + b * C
-	// if trans=='C':	C = a * A.H * A + b * C
-	static inline
+    // Peize Lin add 2016-07-09
+    static inline
+    void potrf( const char &uplo, const int &n, float*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        spotrf_( &uplo_changed, &n, A, &lda, &info );
+    }	
+    static inline
+    void potrf( const char &uplo, const int &n, double*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        dpotrf_( &uplo_changed, &n, A, &lda, &info );
+    }	
+    static inline
+    void potrf( const char &uplo, const int &n, std::complex<float>*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        cpotrf_( &uplo_changed, &n, A, &lda, &info );
+    }	
+    static inline
+    void potrf( const char &uplo, const int &n, std::complex<double>*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        zpotrf_( &uplo_changed, &n, A, &lda, &info );
+    }	
+
+    
+    // Peize Lin add 2016-07-09
+    static inline
+    void potri( const char &uplo, const int &n, float*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        spotri_( &uplo_changed, &n, A, &lda, &info);		
+    }	
+    static inline
+    void potri( const char &uplo, const int &n, double*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        dpotri_( &uplo_changed, &n, A, &lda, &info);		
+    }
+    static inline
+    void potri( const char &uplo, const int &n, std::complex<float>*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        cpotri_( &uplo_changed, &n, A, &lda, &info);		
+    }
+    static inline
+    void potri( const char &uplo, const int &n, std::complex<double>*const A, const int &lda, int &info )
+    {
+        const char uplo_changed = change_uplo(uplo);
+        zpotri_( &uplo_changed, &n, A, &lda, &info);		
+    }
+
+    // Peize Lin add 2016-07-09
+    static inline
+    void potrf( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info )
+    {
+        potrf( uplo, n, A.c, lda, info );
+    }	
+    static inline
+    void potrf( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info )
+    {
+        potrf( uplo, n, A.c, lda, info );
+    }	
+    
+    // Peize Lin add 2016-07-09
+    static inline
+    void potri( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info )
+    {
+        potri( uplo, n, A.c, lda, info);		
+    }	
+    static inline
+    void potri( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info )
+    {
+        potri( uplo, n, A.c, lda, info);		
+    }	
+    
+    // Peize Lin add 2019-04-14
+    // if trans=='N':	C = a * A * A.H + b * C
+    // if trans=='C':	C = a * A.H * A + b * C
+    static inline
         void herk(const char uplo, const char trans, const int n, const int k,
-		const double alpha, const std::complex<double> *A, const int lda,
-		const double beta, std::complex<double> *C, const int ldc)
-	{
-		const char uplo_changed = change_uplo(uplo);
-		const char trans_changed = change_trans_NC(trans);
-		zherk_(&uplo_changed, &trans_changed, &n, &k, &alpha, A, &lda, &beta, C, &ldc);
-	}
+        const double alpha, const std::complex<double> *A, const int lda,
+        const double beta, std::complex<double> *C, const int ldc)
+    {
+        const char uplo_changed = change_uplo(uplo);
+        const char trans_changed = change_trans_NC(trans);
+        zherk_(&uplo_changed, &trans_changed, &n, &k, &alpha, A, &lda, &beta, C, &ldc);
+    }
     static inline
         void herk(const char uplo, const char trans, const int n, const int k,
             const float alpha, const std::complex<float>* A, const int lda,
diff --git a/source/source_base/module_external/scalapack_connector.h b/source/source_base/module_external/scalapack_connector.h
index a6e2ef5ea44..35673385b67 100644
--- a/source/source_base/module_external/scalapack_connector.h
+++ b/source/source_base/module_external/scalapack_connector.h
@@ -24,243 +24,243 @@
 
 extern "C"
 {
-	int numroc_( const int *n, const int *nb, const int *iproc, const int *srcproc, const int *nprocs );
-	void descinit_( 
-		int *desc, 
-		const int *m, const int *n, const int *mb, const int *nb, const int *irsrc, const int *icsrc, 
-		const int *ictxt, const int *lld, int *info);
-	
-	void pddot_(int* n, double* dot, double* x, int* ix, int* jx, int* descx, int* incx,
-		double* y, int* iy, int* jy, int* descy, int* incy);
-	void pzdotc_(int* n, std::complex<double>* dot, std::complex<double>* x, int* ix, int* jx, int* descx, int* incx,
-		std::complex<double>* y, int* iy, int* jy, int* descy, int* incy);
-
-	void pdpotrf_(char *uplo, int *n, double *a, int *ia, int *ja, int *desca, int *info);
+    int numroc_( const int *n, const int *nb, const int *iproc, const int *srcproc, const int *nprocs );
+    void descinit_( 
+        int *desc, 
+        const int *m, const int *n, const int *mb, const int *nb, const int *irsrc, const int *icsrc, 
+        const int *ictxt, const int *lld, int *info);
+    
+    void pddot_(int* n, double* dot, double* x, int* ix, int* jx, int* descx, int* incx,
+        double* y, int* iy, int* jy, int* descy, int* incy);
+    void pzdotc_(int* n, std::complex<double>* dot, std::complex<double>* x, int* ix, int* jx, int* descx, int* incx,
+        std::complex<double>* y, int* iy, int* jy, int* descy, int* incy);
+
+    void pdpotrf_(char *uplo, int *n, double *a, int *ia, int *ja, int *desca, int *info);
 //	void pzpotrf_(char *uplo, int *n, double _Complex *a, int *ia, int *ja, int *desca, int *info);
-	void pzpotrf_(char *uplo, int *n, std::complex<double> *a, int *ia, int *ja, int *desca, int *info);
+    void pzpotrf_(char *uplo, int *n, std::complex<double> *a, int *ia, int *ja, int *desca, int *info);
 
     void pdtran_(const int* m, const int* n,
         const double* alpha, const double* a, const int* ia, const int* ja, const  int* desca,
         const double* beta, double* c, const int* ic, const int* jc, const int* descc);
-	void pztranu_(const int *m,const int*n,
+    void pztranu_(const int *m,const int*n,
         const std::complex<double>* alpha, const std::complex<double>* a, const int* ia, const int* ja, const int* desca,
-		const std::complex<double> *beta , std::complex<double> *c, const int *ic, const int *jc, const int *descc);
-	void pztranc_(const int *m, const int *n,
-		const std::complex<double> *alpha, const std::complex<double> *a, const int *ia, const int *ja, const int *desca,
-		const std::complex<double> *beta, std::complex<double> *c, const int *ic, const int *jc, const int *descc);
-
-	double pdlange_(const char* norm,
-		const int* m, const int* n,
-		const double* a, const int* ia, const int* ja, const int* desca,
-		double* work);
-
-	double pzlange_(const char* norm,
-		const int* m, const int* n,
-		const std::complex<double>* a, const int* ia, const int* ja, const int* desca,
-		double* work);
-	
-	void pzgemv_(
-		const char *transa,
-		const int *M, const int *N,
-		const double *alpha,
-		const std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
-		const std::complex<double> *B, const int *IB, const int *JB, const int *DESCB, const int *K, 
-		const double *beta, std::complex<double> *C, const int *IC, const int *JC, const int *DESCC,const int *L);
-	void pdgemv_(
-		const char *transa,
-		const int *M, const int *N,
-		const double *alpha,
-		const double *A, const int *IA, const int *JA, const int *DESCA,
-		const double *B, const int *IB, const int *JB, const int *DESCB, const int *K, 
-		const double *beta, double *C, const int *IC, const int *JC, const int *DESCC,const int *L);
-	// C = a * A.? * B.? + b * C
-	void pdgemm_(
-		const char *transa, const char *transb,
-		const int *M, const int *N, const int *K,
-		const double *alpha,
-		const double *A, const int *IA, const int *JA, const int *DESCA,
-		const double *B, const int *IB, const int *JB, const int *DESCB,
-		const double *beta,
-		double *C, const int *IC, const int *JC, const int *DESCC);
-	void pzgemm_(
-		const char *transa, const char *transb,
-		const int *M, const int *N, const int *K,
-		const std::complex<double> *alpha,
-		const std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
-		const std::complex<double> *B, const int *IB, const int *JB, const int *DESCB,
-		const std::complex<double> *beta,
-		std::complex<double> *C, const int *IC, const int *JC, const int *DESCC);
-	void pdsymm_(char *side , char *uplo , int *m , int *n ,
-		double *alpha , double *a , int *ia , int *ja , int *desca ,
-		double *b , int *ib , int *jb , int *descb ,
-		double *beta ,  double *c , int *ic , int *jc , int *descc );
-	void pdtrmm_(char *side , char *uplo , char *transa , char *diag , int *m , int *n ,
-		double *alpha , double *a , int *ia , int *ja , int *desca ,
-		double *b , int *ib , int *jb , int *descb );
+        const std::complex<double> *beta , std::complex<double> *c, const int *ic, const int *jc, const int *descc);
+    void pztranc_(const int *m, const int *n,
+        const std::complex<double> *alpha, const std::complex<double> *a, const int *ia, const int *ja, const int *desca,
+        const std::complex<double> *beta, std::complex<double> *c, const int *ic, const int *jc, const int *descc);
+
+    double pdlange_(const char* norm,
+        const int* m, const int* n,
+        const double* a, const int* ia, const int* ja, const int* desca,
+        double* work);
+
+    double pzlange_(const char* norm,
+        const int* m, const int* n,
+        const std::complex<double>* a, const int* ia, const int* ja, const int* desca,
+        double* work);
+    
+    void pzgemv_(
+        const char *transa,
+        const int *M, const int *N,
+        const double *alpha,
+        const std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
+        const std::complex<double> *B, const int *IB, const int *JB, const int *DESCB, const int *K, 
+        const double *beta, std::complex<double> *C, const int *IC, const int *JC, const int *DESCC,const int *L);
+    void pdgemv_(
+        const char *transa,
+        const int *M, const int *N,
+        const double *alpha,
+        const double *A, const int *IA, const int *JA, const int *DESCA,
+        const double *B, const int *IB, const int *JB, const int *DESCB, const int *K, 
+        const double *beta, double *C, const int *IC, const int *JC, const int *DESCC,const int *L);
+    // C = a * A.? * B.? + b * C
+    void pdgemm_(
+        const char *transa, const char *transb,
+        const int *M, const int *N, const int *K,
+        const double *alpha,
+        const double *A, const int *IA, const int *JA, const int *DESCA,
+        const double *B, const int *IB, const int *JB, const int *DESCB,
+        const double *beta,
+        double *C, const int *IC, const int *JC, const int *DESCC);
+    void pzgemm_(
+        const char *transa, const char *transb,
+        const int *M, const int *N, const int *K,
+        const std::complex<double> *alpha,
+        const std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
+        const std::complex<double> *B, const int *IB, const int *JB, const int *DESCB,
+        const std::complex<double> *beta,
+        std::complex<double> *C, const int *IC, const int *JC, const int *DESCC);
+    void pdsymm_(char *side , char *uplo , int *m , int *n ,
+        double *alpha , double *a , int *ia , int *ja , int *desca ,
+        double *b , int *ib , int *jb , int *descb ,
+        double *beta ,  double *c , int *ic , int *jc , int *descc );
+    void pdtrmm_(char *side , char *uplo , char *transa , char *diag , int *m , int *n ,
+        double *alpha , double *a , int *ia , int *ja , int *desca ,
+        double *b , int *ib , int *jb , int *descb );
 //	void pztrmm_(char *side , char *uplo , char *transa , char *diag , int *m , int *n ,
 //		double *alpha , double _Complex *a , int *ia , int *ja , int *desca ,
 //		double _Complex *b , int *ib , int *jb , int *descb );
-	void pztrmm_(char *side , char *uplo , char *transa , char *diag , int *m , int *n ,
-		std::complex<double> *alpha , std::complex<double> *a , int *ia , int *ja , int *desca ,
-		std::complex<double> *b , int *ib , int *jb , int *descb );
-	void pzhemm_(char* side , char* uplo , int* m , int* n ,
-		std::complex<double>* alpha , std::complex<double>* a , int* ia , int* ja , int* desca ,
-		std::complex<double>* b , int* ib , int* jb , int* descb ,
-		std::complex<double>* beta ,  std::complex<double>* c , int* ic , int* jc , int* descc );
-	void pzgetrf_(
-		const int *M, const int *N, 
-		std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
-		int *ipiv,  int *info);
-	
-	void pzgesv_(
-			const int *n, const int *nrhs,
-			const std::complex<double> *A, const int *ia, const int *ja, const int *desca,
-			int *ipiv, std::complex<double>* B, const int* ib, const int* jb, const int*descb, const int *info
-		);
-
-	void pdsygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-		const int* n, double* A, const int* ia, const int* ja, const int*desca, double* B, const int* ib, const int* jb, const int*descb,
-		const double* vl, const double* vu, const int* il, const int* iu,
-		const double* abstol, int* m, int* nz, double* w, const double*orfac, double* Z, const int* iz, const int* jz, const int*descz,
-		double* work, int* lwork, int*iwork, int*liwork, int* ifail, int*iclustr, double*gap, int* info);
-
-	void pzhegvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-		const int* n, std::complex<double>* A, const int* ia, const int* ja, const int*desca, std::complex<double>* B, const int* ib, const int* jb, const int*descb,
-		const double* vl, const double* vu, const int* il, const int* iu,
-		const double* abstol, int* m, int* nz, double* w, const double*orfac, std::complex<double>* Z, const int* iz, const int* jz, const int*descz,
-		std::complex<double>* work, int* lwork, double* rwork, int* lrwork, int*iwork, int*liwork, int* ifail, int*iclustr, double*gap, int* info);
-
-	void pssygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-		const int* n, float* A, const int* ia, const int* ja, const int*desca, float* B, const int* ib, const int* jb, const int*descb,
-		const float* vl, const float* vu, const int* il, const int* iu,
-		const float* abstol, int* m, int* nz, float* w, const float*orfac, float* Z, const int* iz, const int* jz, const int*descz,
-		float* work, int* lwork, int*iwork, int*liwork, int* ifail, int*iclustr, float*gap, int* info);
-		
-	void pchegvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-		const int* n, std::complex<float>* A, const int* ia, const int* ja, const int*desca, std::complex<float>* B, const int* ib, const int* jb, const int*descb,
-		const float* vl, const float* vu, const int* il, const int* iu,
-		const float* abstol, int* m, int* nz, float* w, const float*orfac, std::complex<float>* Z, const int* iz, const int* jz, const int*descz,
-		std::complex<float>* work, int* lwork, float* rwork, int* lrwork, int*iwork, int*liwork, int* ifail, int*iclustr, float*gap, int* info);
-
-
-	void pzgetri_(
-		const int *n, 
-		const std::complex<double> *A, const int *ia, const int *ja, const int *desca,
-		int *ipiv, const std::complex<double> *work, const int *lwork, const int *iwork, const int *liwork, const int *info);
+    void pztrmm_(char *side , char *uplo , char *transa , char *diag , int *m , int *n ,
+        std::complex<double> *alpha , std::complex<double> *a , int *ia , int *ja , int *desca ,
+        std::complex<double> *b , int *ib , int *jb , int *descb );
+    void pzhemm_(char* side , char* uplo , int* m , int* n ,
+        std::complex<double>* alpha , std::complex<double>* a , int* ia , int* ja , int* desca ,
+        std::complex<double>* b , int* ib , int* jb , int* descb ,
+        std::complex<double>* beta ,  std::complex<double>* c , int* ic , int* jc , int* descc );
+    void pzgetrf_(
+        const int *M, const int *N, 
+        std::complex<double> *A, const int *IA, const int *JA, const int *DESCA,
+        int *ipiv,  int *info);
+    
+    void pzgesv_(
+            const int *n, const int *nrhs,
+            const std::complex<double> *A, const int *ia, const int *ja, const int *desca,
+            int *ipiv, std::complex<double>* B, const int* ib, const int* jb, const int*descb, const int *info
+        );
+
+    void pdsygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
+        const int* n, double* A, const int* ia, const int* ja, const int*desca, double* B, const int* ib, const int* jb, const int*descb,
+        const double* vl, const double* vu, const int* il, const int* iu,
+        const double* abstol, int* m, int* nz, double* w, const double*orfac, double* Z, const int* iz, const int* jz, const int*descz,
+        double* work, int* lwork, int*iwork, int*liwork, int* ifail, int*iclustr, double*gap, int* info);
+
+    void pzhegvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
+        const int* n, std::complex<double>* A, const int* ia, const int* ja, const int*desca, std::complex<double>* B, const int* ib, const int* jb, const int*descb,
+        const double* vl, const double* vu, const int* il, const int* iu,
+        const double* abstol, int* m, int* nz, double* w, const double*orfac, std::complex<double>* Z, const int* iz, const int* jz, const int*descz,
+        std::complex<double>* work, int* lwork, double* rwork, int* lrwork, int*iwork, int*liwork, int* ifail, int*iclustr, double*gap, int* info);
+
+    void pssygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
+        const int* n, float* A, const int* ia, const int* ja, const int*desca, float* B, const int* ib, const int* jb, const int*descb,
+        const float* vl, const float* vu, const int* il, const int* iu,
+        const float* abstol, int* m, int* nz, float* w, const float*orfac, float* Z, const int* iz, const int* jz, const int*descz,
+        float* work, int* lwork, int*iwork, int*liwork, int* ifail, int*iclustr, float*gap, int* info);
+        
+    void pchegvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
+        const int* n, std::complex<float>* A, const int* ia, const int* ja, const int*desca, std::complex<float>* B, const int* ib, const int* jb, const int*descb,
+        const float* vl, const float* vu, const int* il, const int* iu,
+        const float* abstol, int* m, int* nz, float* w, const float*orfac, std::complex<float>* Z, const int* iz, const int* jz, const int*descz,
+        std::complex<float>* work, int* lwork, float* rwork, int* lrwork, int*iwork, int*liwork, int* ifail, int*iclustr, float*gap, int* info);
+
+
+    void pzgetri_(
+        const int *n, 
+        const std::complex<double> *A, const int *ia, const int *ja, const int *desca,
+        int *ipiv, const std::complex<double> *work, const int *lwork, const int *iwork, const int *liwork, const int *info);
 
     void pzgeadd_(
-		const char *transa,
-		const int *m, const int *n,
-		const std::complex<double> *alpha,
-		const std::complex<double> *a, const int *ia, const int *ja, const int *desca,
-                		const std::complex<double> *beta,
-		const std::complex<double> *c, const int *ic, const int *jc, const int *descc);
+        const char *transa,
+        const int *m, const int *n,
+        const std::complex<double> *alpha,
+        const std::complex<double> *a, const int *ia, const int *ja, const int *desca,
+                        const std::complex<double> *beta,
+        const std::complex<double> *c, const int *ic, const int *jc, const int *descc);
 
     void pdgemr2d_(const int *M, const int *N,
-	    double *A, const int *IA, const int *JA, const int *DESCA, 
-		double *B, const int *IB, const int *JB, const int *DESCB,
-		const int *ICTXT);			   
-		
+        double *A, const int *IA, const int *JA, const int *DESCA, 
+        double *B, const int *IB, const int *JB, const int *DESCB,
+        const int *ICTXT);			   
+        
     void pzgemr2d_(const int *M, const int *N,
-	    std::complex<double> *A, const int *IA, const int *JA, const int *DESCA, 
-		std::complex<double> *B, const int *IB, const int *JB, const int *DESCB,
-		const int *ICTXT);
-
-	// Scalapack wrappers to copy 2D blocks of data
-	// more info: 
-	// https://netlib.org/scalapack/explore-html/da/db5/pigemr_8c.html
-	// https://netlib.org/scalapack/explore-html/dd/dcd/pdgemr_8c.html
-	// https://netlib.org/scalapack/explore-html/d5/dd4/pzgemr_8c.html
-	// https://netlib.org/scalapack/explore-html/d5/deb/psgemr_8c.html
-	// https://netlib.org/scalapack/explore-html/d4/dad/pcgemr_8c.html
-	void Cpigemr2d (int m, int n, int *ptrmyblock, int ia, int ja, int *ma, int *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
-	void Cpdgemr2d (int m, int n, double *ptrmyblock, int ia, int ja, int *ma, double *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
-	void Cpzgemr2d (int m, int n, std::complex<double> *ptrmyblock, int ia, int ja, int *ma, std::complex<double> *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
-	void Cpsgemr2d (int m, int n, float *ptrmyblock, int ia, int ja, int *ma, float *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
-	void Cpcgemr2d (int m, int n, std::complex<float> *ptrmyblock, int ia, int ja, int *ma, std::complex<float> *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
+        std::complex<double> *A, const int *IA, const int *JA, const int *DESCA, 
+        std::complex<double> *B, const int *IB, const int *JB, const int *DESCB,
+        const int *ICTXT);
+
+    // Scalapack wrappers to copy 2D blocks of data
+    // more info: 
+    // https://netlib.org/scalapack/explore-html/da/db5/pigemr_8c.html
+    // https://netlib.org/scalapack/explore-html/dd/dcd/pdgemr_8c.html
+    // https://netlib.org/scalapack/explore-html/d5/dd4/pzgemr_8c.html
+    // https://netlib.org/scalapack/explore-html/d5/deb/psgemr_8c.html
+    // https://netlib.org/scalapack/explore-html/d4/dad/pcgemr_8c.html
+    void Cpigemr2d (int m, int n, int *ptrmyblock, int ia, int ja, int *ma, int *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
+    void Cpdgemr2d (int m, int n, double *ptrmyblock, int ia, int ja, int *ma, double *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
+    void Cpzgemr2d (int m, int n, std::complex<double> *ptrmyblock, int ia, int ja, int *ma, std::complex<double> *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
+    void Cpsgemr2d (int m, int n, float *ptrmyblock, int ia, int ja, int *ma, float *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
+    void Cpcgemr2d (int m, int n, std::complex<float> *ptrmyblock, int ia, int ja, int *ma, std::complex<float> *ptrmynewblock, int ib, int jb, int *mb, int globcontext);
 }
 
-	template <typename T>
-	struct block2d_data_type
-	{
-		constexpr static bool value = std::is_same<T, double>::value || std::is_same<T, std::complex<double>>::value || std::is_same<T, float>::value || std::is_same<T, std::complex<float>>::value || std::is_same<T, int>::value;
-	};
-
-
-	/**
-	 * Copies a 2D block of data from matrix A to matrix B using the Scalapack library.
-	 * This function supports different data types: double, std::complex<double>, float, std::complex<float>, and int.
-	 *
-	 * @tparam T The data type of the matrices A and B.
-	 * @param M The number of rows of matrix A.
-	 * @param N The number of columns of matrix A.
-	 * @param A Pointer to the source matrix A.
-	 * @param IA The starting row index of the block in matrix A.
-	 * @param JA The starting column index of the block in matrix A.
-	 * @param DESCA Descriptor array for matrix A.
-	 * @param B Pointer to the destination matrix B.
-	 * @param IB The starting row index of the block in matrix B.
-	 * @param JB The starting column index of the block in matrix B.
-	 * @param DESCB Descriptor array for matrix B.
-	 * @param ICTXT The context identifier.
-	 */
-	template <typename T>
-	typename std::enable_if<block2d_data_type<T>::value,void>::type Cpxgemr2d(int M, int N, T *A, int IA, int JA, int *DESCA, T *B, int IB, int JB, int *DESCB, int ICTXT)
-	{
-		if (std::is_same<T,double>::value) Cpdgemr2d(M, N, reinterpret_cast<double*>(A),IA, JA, DESCA,reinterpret_cast<double*>(B),IB,JB, DESCB,ICTXT);
-		if (std::is_same<T,std::complex<double>>::value) Cpzgemr2d(M, N, reinterpret_cast<std::complex<double>*>(A),IA, JA, DESCA,reinterpret_cast<std::complex<double>*>(B),IB,JB, DESCB,ICTXT);
-		if (std::is_same<T,float>::value) Cpsgemr2d(M, N, reinterpret_cast<float*>(A),IA, JA, DESCA,reinterpret_cast<float*>(B),IB,JB, DESCB,ICTXT);
-		if (std::is_same<T,std::complex<float>>::value) Cpcgemr2d(M, N, reinterpret_cast<std::complex<float>*>(A),IA, JA, DESCA,reinterpret_cast<std::complex<float>*>(B),IB,JB, DESCB,ICTXT);
-		if (std::is_same<T,int>::value) Cpigemr2d(M, N, reinterpret_cast<int*>(A),IA, JA, DESCA,reinterpret_cast<int*>(B),IB,JB, DESCB,ICTXT);
-	};
-	
+    template <typename T>
+    struct block2d_data_type
+    {
+        constexpr static bool value = std::is_same<T, double>::value || std::is_same<T, std::complex<double>>::value || std::is_same<T, float>::value || std::is_same<T, std::complex<float>>::value || std::is_same<T, int>::value;
+    };
+
+
+    /**
+     * Copies a 2D block of data from matrix A to matrix B using the Scalapack library.
+     * This function supports different data types: double, std::complex<double>, float, std::complex<float>, and int.
+     *
+     * @tparam T The data type of the matrices A and B.
+     * @param M The number of rows of matrix A.
+     * @param N The number of columns of matrix A.
+     * @param A Pointer to the source matrix A.
+     * @param IA The starting row index of the block in matrix A.
+     * @param JA The starting column index of the block in matrix A.
+     * @param DESCA Descriptor array for matrix A.
+     * @param B Pointer to the destination matrix B.
+     * @param IB The starting row index of the block in matrix B.
+     * @param JB The starting column index of the block in matrix B.
+     * @param DESCB Descriptor array for matrix B.
+     * @param ICTXT The context identifier.
+     */
+    template <typename T>
+    typename std::enable_if<block2d_data_type<T>::value,void>::type Cpxgemr2d(int M, int N, T *A, int IA, int JA, int *DESCA, T *B, int IB, int JB, int *DESCB, int ICTXT)
+    {
+        if (std::is_same<T,double>::value) Cpdgemr2d(M, N, reinterpret_cast<double*>(A),IA, JA, DESCA,reinterpret_cast<double*>(B),IB,JB, DESCB,ICTXT);
+        if (std::is_same<T,std::complex<double>>::value) Cpzgemr2d(M, N, reinterpret_cast<std::complex<double>*>(A),IA, JA, DESCA,reinterpret_cast<std::complex<double>*>(B),IB,JB, DESCB,ICTXT);
+        if (std::is_same<T,float>::value) Cpsgemr2d(M, N, reinterpret_cast<float*>(A),IA, JA, DESCA,reinterpret_cast<float*>(B),IB,JB, DESCB,ICTXT);
+        if (std::is_same<T,std::complex<float>>::value) Cpcgemr2d(M, N, reinterpret_cast<std::complex<float>*>(A),IA, JA, DESCA,reinterpret_cast<std::complex<float>*>(B),IB,JB, DESCB,ICTXT);
+        if (std::is_same<T,int>::value) Cpigemr2d(M, N, reinterpret_cast<int*>(A),IA, JA, DESCA,reinterpret_cast<int*>(B),IB,JB, DESCB,ICTXT);
+    };
+    
 
 class ScalapackConnector
 {
 public:
-	static inline
-	void geadd(
-		const char transa,
-		const int m, const int n,
-		const std::complex<double> alpha,
-		const std::complex<double> *a, const int ia, const int ja, const int *desca,
-		const std::complex<double> beta,
-		const std::complex<double> *c, const int ic, const int jc, const int *descc)
-	{
-		pzgeadd_(&transa, &m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
-	}
-
-	static inline
-	void dot(int n,
-		double& dot,
-		double* a,
-		int ia,
-		int ja,
-		int inca,
-		double* b,
-		int ib,
-		int jb,
-		int incb,
-		int* desc)
-	{
-		pddot_(&n, &dot, a, &ia, &ja, desc, &inca, b, &ib, &jb, desc, &incb);
-	}
-
-	static inline
-	void dot(int n,
-		std::complex<double>& dotc,
-		std::complex<double>* a,
-		int ia,
-		int ja,
-		int inca,
-		std::complex<double>* b,
-		int ib,
-		int jb,
-		int incb,
-		int* desc)
-	{
-		pzdotc_(&n, &dotc, a, &ia, &ja, desc, &inca, b, &ib, &jb, desc, &incb);
-	}
+    static inline
+    void geadd(
+        const char transa,
+        const int m, const int n,
+        const std::complex<double> alpha,
+        const std::complex<double> *a, const int ia, const int ja, const int *desca,
+        const std::complex<double> beta,
+        const std::complex<double> *c, const int ic, const int jc, const int *descc)
+    {
+        pzgeadd_(&transa, &m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
+    }
+
+    static inline
+    void dot(int n,
+        double& dot,
+        double* a,
+        int ia,
+        int ja,
+        int inca,
+        double* b,
+        int ib,
+        int jb,
+        int incb,
+        int* desc)
+    {
+        pddot_(&n, &dot, a, &ia, &ja, desc, &inca, b, &ib, &jb, desc, &incb);
+    }
+
+    static inline
+    void dot(int n,
+        std::complex<double>& dotc,
+        std::complex<double>* a,
+        int ia,
+        int ja,
+        int inca,
+        std::complex<double>* b,
+        int ib,
+        int jb,
+        int incb,
+        int* desc)
+    {
+        pzdotc_(&n, &dotc, a, &ia, &ja, desc, &inca, b, &ib, &jb, desc, &incb);
+    }
 
     static inline
         void gemm(
@@ -277,157 +277,157 @@ class ScalapackConnector
     }
 
     static inline
-	void gemm(
-		const char transa, const char transb,
-		const int M, const int N, const int K,
-		const std::complex<double> alpha,
-		const std::complex<double> *A, const int IA, const int JA, const int *DESCA,
-		const std::complex<double> *B, const int IB, const int JB, const int *DESCB,
-		const std::complex<double> beta,
-		std::complex<double> *C, const int IC, const int JC, const int *DESCC)
-	{
-		pzgemm_(&transa, &transb, &M, &N, &K, &alpha, A, &IA, &JA, DESCA, 
-			B, &IB, &JB, DESCB, &beta, C, &IC, &JC, DESCC);
-	}
-
-	static inline
-	void gemm(char transa, char transb, int M, int N, int K,
-		double alpha,
-		double* A,
-		double* B,
-		double beta,
-		double* C,
-		int* DESC)
-	{
-		int isrc = 1;
-		pdgemm_(&transa,
-				&transb,
-				&M,
-				&N,
-				&K,
-				&alpha,
-				A,
-				&isrc,
-				&isrc,
-				DESC,
-				B,
-				&isrc,
-				&isrc,
-				DESC,
-				&beta,
-				C,
-				&isrc,
-				&isrc,
-				DESC);
-	}
+    void gemm(
+        const char transa, const char transb,
+        const int M, const int N, const int K,
+        const std::complex<double> alpha,
+        const std::complex<double> *A, const int IA, const int JA, const int *DESCA,
+        const std::complex<double> *B, const int IB, const int JB, const int *DESCB,
+        const std::complex<double> beta,
+        std::complex<double> *C, const int IC, const int JC, const int *DESCC)
+    {
+        pzgemm_(&transa, &transb, &M, &N, &K, &alpha, A, &IA, &JA, DESCA, 
+            B, &IB, &JB, DESCB, &beta, C, &IC, &JC, DESCC);
+    }
+
+    static inline
+    void gemm(char transa, char transb, int M, int N, int K,
+        double alpha,
+        double* A,
+        double* B,
+        double beta,
+        double* C,
+        int* DESC)
+    {
+        int isrc = 1;
+        pdgemm_(&transa,
+                &transb,
+                &M,
+                &N,
+                &K,
+                &alpha,
+                A,
+                &isrc,
+                &isrc,
+                DESC,
+                B,
+                &isrc,
+                &isrc,
+                DESC,
+                &beta,
+                C,
+                &isrc,
+                &isrc,
+                DESC);
+    }
+
+    static inline
+    void gemm(char transa, char transb, int M, int N, int K,
+        std::complex<double> alpha,
+        std::complex<double>* A,
+        std::complex<double>* B,
+        std::complex<double> beta,
+        std::complex<double>* C,
+        int* DESC)
+    {
+        
+        int isrc = 1;
+        pzgemm_(&transa,
+            &transb,
+            &M,
+            &N,
+            &K,
+            &alpha,
+            A,
+            &isrc,
+            &isrc,
+            DESC,
+            B,
+            &isrc,
+            &isrc,
+            DESC,
+            &beta,
+            C,
+            &isrc,
+            &isrc,
+            DESC);
+    }
+
+    static inline 
+    void symm(char side,
+        char uplo,
+        int m,
+        int n,
+        double alpha,
+        double* a,
+        double* b,
+        double beta,
+        double* c,
+        int* desc)
+    {
+        int isrc = 1;
+        pdsymm_(&side, &uplo, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc, &beta, c, &isrc, &isrc, desc);
+    }
+
+    static inline
+    void getrf(
+        const int M, const int N, 
+        std::complex<double> *A, const int IA, const int JA, const int *DESCA,
+        int *ipiv,  int *info) //fix a bug: info is output and we must use int*
+    {
+        pzgetrf_(&M, &N, A, &IA, &JA, DESCA, ipiv, info);
+    }
+
+    static inline
+    void getri(
+        const int n, 
+        const std::complex<double> *A, const int ia, const int ja, const int *desca, int *ipiv, 
+        const std::complex<double> *work, const int *lwork, const int *iwork, const int *liwork, int *info)
+    {
+        pzgetri_(&n, A, &ia, &ja, desca, ipiv, work, lwork, iwork, liwork, info);
+    }
 
     static inline
-	void gemm(char transa, char transb, int M, int N, int K,
-		std::complex<double> alpha,
-		std::complex<double>* A,
-		std::complex<double>* B,
-		std::complex<double> beta,
-		std::complex<double>* C,
-		int* DESC)
-	{
-		
-		int isrc = 1;
-		pzgemm_(&transa,
-			&transb,
-			&M,
-			&N,
-			&K,
-			&alpha,
-			A,
-			&isrc,
-			&isrc,
-			DESC,
-			B,
-			&isrc,
-			&isrc,
-			DESC,
-			&beta,
-			C,
-			&isrc,
-			&isrc,
-			DESC);
-	}
-
-	static inline 
-	void symm(char side,
-		char uplo,
-		int m,
-		int n,
-		double alpha,
-		double* a,
-		double* b,
-		double beta,
-		double* c,
-		int* desc)
-	{
-		int isrc = 1;
-		pdsymm_(&side, &uplo, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc, &beta, c, &isrc, &isrc, desc);
-	}
+    void gesv(
+        const int n, const int nrhs,
+        const std::complex<double> *A, const int ia, const int ja, const int *desca,
+        int *ipiv, std::complex<double>* B, const int ib, const int jb, const int*descb, int *info)
+    {
+        pzgesv_(&n, &nrhs, A, &ia, &ja, desca, ipiv, B, &ib, &jb, descb, info);
+    }
 
     static inline
-	void getrf(
-		const int M, const int N, 
-		std::complex<double> *A, const int IA, const int JA, const int *DESCA,
-		int *ipiv,  int *info) //fix a bug: info is output and we must use int*
-	{
-		pzgetrf_(&M, &N, A, &IA, &JA, DESCA, ipiv, info);
-	}
-
-	static inline
-	void getri(
-		const int n, 
-		const std::complex<double> *A, const int ia, const int ja, const int *desca, int *ipiv, 
-		const std::complex<double> *work, const int *lwork, const int *iwork, const int *liwork, int *info)
-	{
-		pzgetri_(&n, A, &ia, &ja, desca, ipiv, work, lwork, iwork, liwork, info);
-	}
-
-	static inline
-	void gesv(
-		const int n, const int nrhs,
-		const std::complex<double> *A, const int ia, const int ja, const int *desca,
-		int *ipiv, std::complex<double>* B, const int ib, const int jb, const int*descb, int *info)
-	{
-		pzgesv_(&n, &nrhs, A, &ia, &ja, desca, ipiv, B, &ib, &jb, descb, info);
-	}
-
-	static inline
-	void tranu(
-		const int m, const int n,
-		const double alpha, double *a, const int ia, const int ja, const int *desca,
-		const double beta, double *c, const int ic, const int jc, const int *descc)
-	{
-		pdtran_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
-	}
-	static inline
-	void tranu(
-		const int m, const int n,
-		const std::complex<double> alpha, std::complex<double> *a, const int ia, const int ja, const int *desca,
-		const std::complex<double> beta, std::complex<double> *c, const int ic, const int jc, const int *descc)
-	{
-		pztranu_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
-	}
-	static inline
-	void tranc(
-		const int m, const int n,
-		const double alpha, double *a, const int ia, const int ja, const int *desca,
-		const double beta, double *c, const int ic, const int jc, const int *descc)
-	{
-		pdtran_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
-	}
-	static inline
-	void tranc(
-		const int m, const int n,
-		const std::complex<double> alpha, std::complex<double> *a, const int ia, const int ja, const int *desca,
-		const std::complex<double> beta, std::complex<double> *c, const int ic, const int jc, const int *descc)
-	{
-		pztranc_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
-	}
+    void tranu(
+        const int m, const int n,
+        const double alpha, double *a, const int ia, const int ja, const int *desca,
+        const double beta, double *c, const int ic, const int jc, const int *descc)
+    {
+        pdtran_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
+    }
+    static inline
+    void tranu(
+        const int m, const int n,
+        const std::complex<double> alpha, std::complex<double> *a, const int ia, const int ja, const int *desca,
+        const std::complex<double> beta, std::complex<double> *c, const int ic, const int jc, const int *descc)
+    {
+        pztranu_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
+    }
+    static inline
+    void tranc(
+        const int m, const int n,
+        const double alpha, double *a, const int ia, const int ja, const int *desca,
+        const double beta, double *c, const int ic, const int jc, const int *descc)
+    {
+        pdtran_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
+    }
+    static inline
+    void tranc(
+        const int m, const int n,
+        const std::complex<double> alpha, std::complex<double> *a, const int ia, const int ja, const int *desca,
+        const std::complex<double> beta, std::complex<double> *c, const int ic, const int jc, const int *descc)
+    {
+        pztranc_(&m, &n, &alpha, a, &ia, &ja, desca, &beta, c, &ic, &jc, descc);
+    }
 
     static inline
     double lange(
@@ -448,87 +448,87 @@ class ScalapackConnector
         return pzlange_(&norm, &m, &n, a, &ia, &ja, desca, work);
     }
 
-	static inline
-	int potrf(char uplo, int na, double* U, int* desc)
-	{
-		int isrc = 1;
-		int info;
-		pdpotrf_(&uplo, &na, U, &isrc, &isrc, desc, &info);
-		return info;
-	}
-
-	static inline
-	int potrf(char uplo, int na, std::complex<double>* U, int* desc)
-	{
-		int isrc = 1;
-		int info;
-		pzpotrf_(&uplo, &na, U, &isrc, &isrc, desc, &info);
-		return info;
-	}
-
-	static inline
-	void trmm(char side,
-		char uplo,
-		char trans,
-		char diag,
-		int m,
-		int n,
-		double alpha,
-		double* a,
-		double* b,
-		int* desc)
-	{
-		int isrc = 1;
-		pdtrmm_(&side, &uplo, &trans, &diag, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc);
-	}
-
-	static inline
-	void trmm(char side,
-		char uplo,
-		char trans,
-		char diag,
-		int m,
-		int n,
-		std::complex<double> alpha,
-		std::complex<double>* a,
-		std::complex<double>* b,
-		int* desc)
-	{
-		int isrc = 1;
-		pztrmm_(&side, &uplo, &trans, &diag, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc);
-	}
-
-	static inline
-	void hemm(char side,
-		char uplo,
-		int na,
-		std::complex<double> alpha,
-		std::complex<double>* a,
-		std::complex<double>* b,
-		std::complex<double> beta,
-		std::complex<double>* c,
-		int* desc)
-	{
-		int isrc = 1;
-		pzhemm_(&side,
-		&uplo,
-		&na,
-		&na,
-		&alpha,
-		a,
-		&isrc,
-		&isrc,
-		desc,
-		b,
-		&isrc,
-		&isrc,
-		desc,
-		&beta,
-		c,
-		&isrc,
-		&isrc,
-		desc);
-	}
+    static inline
+    int potrf(char uplo, int na, double* U, int* desc)
+    {
+        int isrc = 1;
+        int info;
+        pdpotrf_(&uplo, &na, U, &isrc, &isrc, desc, &info);
+        return info;
+    }
+
+    static inline
+    int potrf(char uplo, int na, std::complex<double>* U, int* desc)
+    {
+        int isrc = 1;
+        int info;
+        pzpotrf_(&uplo, &na, U, &isrc, &isrc, desc, &info);
+        return info;
+    }
+
+    static inline
+    void trmm(char side,
+        char uplo,
+        char trans,
+        char diag,
+        int m,
+        int n,
+        double alpha,
+        double* a,
+        double* b,
+        int* desc)
+    {
+        int isrc = 1;
+        pdtrmm_(&side, &uplo, &trans, &diag, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc);
+    }
+
+    static inline
+    void trmm(char side,
+        char uplo,
+        char trans,
+        char diag,
+        int m,
+        int n,
+        std::complex<double> alpha,
+        std::complex<double>* a,
+        std::complex<double>* b,
+        int* desc)
+    {
+        int isrc = 1;
+        pztrmm_(&side, &uplo, &trans, &diag, &m, &n, &alpha, a, &isrc, &isrc, desc, b, &isrc, &isrc, desc);
+    }
+
+    static inline
+    void hemm(char side,
+        char uplo,
+        int na,
+        std::complex<double> alpha,
+        std::complex<double>* a,
+        std::complex<double>* b,
+        std::complex<double> beta,
+        std::complex<double>* c,
+        int* desc)
+    {
+        int isrc = 1;
+        pzhemm_(&side,
+        &uplo,
+        &na,
+        &na,
+        &alpha,
+        a,
+        &isrc,
+        &isrc,
+        desc,
+        b,
+        &isrc,
+        &isrc,
+        desc,
+        &beta,
+        c,
+        &isrc,
+        &isrc,
+        desc);
+    }
 };
 
 #endif // __MPI
diff --git a/source/source_base/module_fft/fft_cpu.cpp b/source/source_base/module_fft/fft_cpu.cpp
index 75854a93980..281ec21895b 100644
--- a/source/source_base/module_fft/fft_cpu.cpp
+++ b/source/source_base/module_fft/fft_cpu.cpp
@@ -11,7 +11,7 @@ void FFT_CPU<FPTYPE>::initfft(int nx_in,
                               int rixy_in, 
                               int ns_in, 
                               int nplane_in, 
-				              int nproc_in, 
+                              int nproc_in, 
                               bool gamma_only_in, 
                               bool xprime_in)
 {
diff --git a/source/source_base/module_fft/fft_cpu.h b/source/source_base/module_fft/fft_cpu.h
index ec47768d8e9..5c6f18b5c8d 100644
--- a/source/source_base/module_fft/fft_cpu.h
+++ b/source/source_base/module_fft/fft_cpu.h
@@ -40,10 +40,10 @@ class FFT_CPU : public FFT_BASE<FPTYPE>
                  bool gamma_only_in, 
                  bool xprime_in = true) override;
                  
-	ABACUS_FFT_WEAK 
+    ABACUS_FFT_WEAK 
     void setupFFT() override; 
 
-	// void initplan(const unsigned int& flag = 0);
+    // void initplan(const unsigned int& flag = 0);
     ABACUS_FFT_WEAK 
     void cleanFFT() override;
 
diff --git a/source/source_base/module_fft/fft_cuda.h b/source/source_base/module_fft/fft_cuda.h
index 7734caffa9d..0b7a7aacf6e 100644
--- a/source/source_base/module_fft/fft_cuda.h
+++ b/source/source_base/module_fft/fft_cuda.h
@@ -13,7 +13,7 @@ class FFT_CUDA : public FFT_BASE<FPTYPE>
         FFT_CUDA(){};
         ~FFT_CUDA(){}; 
         
-	    void setupFFT() override; 
+        void setupFFT() override; 
 
         void clear() override;
 
diff --git a/source/source_base/module_fft/fft_dsp.h b/source/source_base/module_fft/fft_dsp.h
index a735fd1c500..f29ed85f8e3 100644
--- a/source/source_base/module_fft/fft_dsp.h
+++ b/source/source_base/module_fft/fft_dsp.h
@@ -20,7 +20,7 @@ class FFT_DSP : public FFT_BASE<FPTYPE>
         FFT_DSP(){};
         ~FFT_DSP(){}; 
         
-	    void setupFFT() override; 
+        void setupFFT() override; 
 
         void clear() override;
 
diff --git a/source/source_base/module_mixing/broyden_mixing.cpp b/source/source_base/module_mixing/broyden_mixing.cpp
index e189010a464..f8211412387 100644
--- a/source/source_base/module_mixing/broyden_mixing.cpp
+++ b/source/source_base/module_mixing/broyden_mixing.cpp
@@ -106,14 +106,14 @@ void Broyden_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function<double
     ModuleBase::TITLE("Broyden_Mixing", "Simplified_Broyden_mixing");
     ModuleBase::timer::start("Broyden_Mixing", "tem_cal_coef");
 
-	if (address != &mdata && address != nullptr)
-	{
-		ModuleBase::WARNING_QUIT(
-				"Broyden_mixing",
-				"One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients");
-	}
-
-	const int length = mdata.length;
+    if (address != &mdata && address != nullptr)
+    {
+        ModuleBase::WARNING_QUIT(
+                "Broyden_mixing",
+                "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients");
+    }
+
+    const int length = mdata.length;
     FPTYPE* FP_dF = static_cast<FPTYPE*>(dF);
     FPTYPE* FP_F = static_cast<FPTYPE*>(F);
 
diff --git a/source/source_base/module_out/csr_reader.cpp b/source/source_base/module_out/csr_reader.cpp
index ad38a574227..7697f057bbf 100644
--- a/source/source_base/module_out/csr_reader.cpp
+++ b/source/source_base/module_out/csr_reader.cpp
@@ -131,54 +131,54 @@ void csrFileReader<T>::parseFile()
         // std::cout << " ss1: " << ss.str() << std::endl;
 
         readLine();
-	size_t count1 = 0;
+    size_t count1 = 0;
         while (count1 < nonZero)
         {
             if (ss.eof() || ss.fail())
             {
                 readLine();
-	    }
+        }
             if (ss >> csr_values[count1])
             {
                 count1++;
             }
-	}
+    }
         // std::cout << "count1=" << count1 << std::endl;
 
         // read CSR column indices
         readLine();
         // std::cout << " ss2: " << ss.str() << std::endl;
 
-	size_t count2 = 0;
+    size_t count2 = 0;
         while (count2 < nonZero)
         {
             if (ss.eof() || ss.fail())
             {
                 readLine();
-	    }
+        }
             if (ss >> csr_col_ind[count2])
             {
                 count2++;
             }
-	}
+    }
         // std::cout << "count2=" << count2 << std::endl;
 
         // read row pointers
         readLine();
         // std::cout << " ss3: " << ss.str() << std::endl;
 
-	size_t count3 = 0;
+    size_t count3 = 0;
         while (count3 < matrixDimension + 1)
         {
             if (ss.eof() || ss.fail())
             {
                 readLine();
-	    }
+        }
             if (ss >> csr_row_ptr[count3])
             {
                 count3++;
             }
-	}
+    }
         // std::cout << "count3=" << count3 << std::endl;
 
         // create sparse matrix
diff --git a/source/source_base/module_out/filename.cpp b/source/source_base/module_out/filename.cpp
index c7818642f6f..4dd86dc2bea 100644
--- a/source/source_base/module_out/filename.cpp
+++ b/source/source_base/module_out/filename.cpp
@@ -6,17 +6,17 @@ namespace ModuleIO
 {
 
 std::string filename_output(
-			const std::string &directory,
-			const std::string &property,
-			const std::string &basis,
-			const int ik_local, // the ik index within each pool
-			const std::vector<int> &ik2iktot,
-			const int nspin,
-			const int nkstot,
-			const int out_type,
-			const bool out_app_flag,
-			const bool gamma_only,
-			const int istep,
+            const std::string &directory,
+            const std::string &property,
+            const std::string &basis,
+            const int ik_local, // the ik index within each pool
+            const std::vector<int> &ik2iktot,
+            const int nspin,
+            const int nkstot,
+            const int out_type,
+            const bool out_app_flag,
+            const bool gamma_only,
+            const int istep,
             const int iter)
 {
     // output filename = "{global_out_dir}/property{s}{spin index}
@@ -24,57 +24,57 @@ std::string filename_output(
     // + {".txt"/".dat"}"
 
     std::set<std::string> valid_properties = { "wf", "chg", "hk", "sk", "tk", "vxc", "vxck", "vlk", "vnlk", "vhk", "vexxk" };
-	if (valid_properties.find(property) == valid_properties.end()) 
-	{
-		ModuleBase::WARNING_QUIT("ModuleIO::filename_output", "unknown property in filename function");
-	}
+    if (valid_properties.find(property) == valid_properties.end()) 
+    {
+        ModuleBase::WARNING_QUIT("ModuleIO::filename_output", "unknown property in filename function");
+    }
 
-	std::set<std::string> valid_basis = {"pw", "nao"};
-	if (valid_basis.find(basis) == valid_basis.end()) 
-	{
-		ModuleBase::WARNING_QUIT("ModuleIO::filename_output", "unknown basis in filename function");
-	}
+    std::set<std::string> valid_basis = {"pw", "nao"};
+    if (valid_basis.find(basis) == valid_basis.end()) 
+    {
+        ModuleBase::WARNING_QUIT("ModuleIO::filename_output", "unknown basis in filename function");
+    }
 
     assert(ik_local>=0);
     // mohan update 2025.05.07, if KPAR>1, "<" works
-	assert(ik2iktot.size() <= nkstot);
+    assert(ik2iktot.size() <= nkstot);
     assert(nspin>0);
 
-	// spin index
-	int is0 = -1;
-	// ik0 is the k-point index, starting from 0
-	int ik0 = ik2iktot[ik_local];
+    // spin index
+    int is0 = -1;
+    // ik0 is the k-point index, starting from 0
+    int ik0 = ik2iktot[ik_local];
 
-	// spin part
-	std::string spin_block;
+    // spin part
+    std::string spin_block;
 
     // mohan add 2026-01-04, overlap matrix is the same for any spin
-	if(property != "sk")
-	{
-		if(nspin == 1)
-		{
-			// do nothing
-		}
-		else if(nspin == 2)
-		{
-			const int half_k = nkstot/2;
-			if(ik0 >= half_k)
-			{
-				is0 = 2;
-				ik0 -= half_k;
-			}
-			else
-			{
-				is0 = 1;
-			}
-			spin_block = "s" + std::to_string(is0);
-		}
-		else if(nspin==4)
-		{
-			is0 = 4;
-			spin_block = "s" + std::to_string(is0);
-		}
-	}
+    if(property != "sk")
+    {
+        if(nspin == 1)
+        {
+            // do nothing
+        }
+        else if(nspin == 2)
+        {
+            const int half_k = nkstot/2;
+            if(ik0 >= half_k)
+            {
+                is0 = 2;
+                ik0 -= half_k;
+            }
+            else
+            {
+                is0 = 1;
+            }
+            spin_block = "s" + std::to_string(is0);
+        }
+        else if(nspin==4)
+        {
+            is0 = 4;
+            spin_block = "s" + std::to_string(is0);
+        }
+    }
 
 
     // k-point part
@@ -86,14 +86,14 @@ std::string filename_output(
     else
     {
         // mohan add 20250921
-		if(property=="hk" || property=="sk" || property=="tk")
-		{
-			kpoint_block = std::to_string(ik0+1);
-		}
-		else
-		{
-			kpoint_block = "k" + std::to_string(ik0+1);
-		}
+        if(property=="hk" || property=="sk" || property=="tk")
+        {
+            kpoint_block = std::to_string(ik0+1);
+        }
+        else
+        {
+            kpoint_block = "k" + std::to_string(ik0+1);
+        }
     }
 
     std::string istep_block
diff --git a/source/source_base/module_out/filename.h b/source/source_base/module_out/filename.h
index 895bf29ef05..d76970c769f 100644
--- a/source/source_base/module_out/filename.h
+++ b/source/source_base/module_out/filename.h
@@ -26,14 +26,14 @@ std::string filename_output(
             const std::string &directory,
             const std::string &property,
             const std::string &basis,
-			const int ik_local,
-			const std::vector<int> &ik2iktot,
-			const int nspin,
-			const int nkstot,
+            const int ik_local,
+            const std::vector<int> &ik2iktot,
+            const int nspin,
+            const int nkstot,
             const int out_type,
-			const bool out_app_flag,
-			const bool gamma_only,
-			const int istep=-1,
+            const bool out_app_flag,
+            const bool gamma_only,
+            const int istep=-1,
             const int iter=-1);
 
 }
diff --git a/source/source_base/module_out/sparse_matrix.cpp b/source/source_base/module_out/sparse_matrix.cpp
index 535f2bb93b6..c0b3357762b 100644
--- a/source/source_base/module_out/sparse_matrix.cpp
+++ b/source/source_base/module_out/sparse_matrix.cpp
@@ -41,8 +41,8 @@ void SparseMatrix<T>::printToCSR(std::ostream& ofs, int precision)
     size_t count1 = 0;
     for (const auto &element : elements)
     {
-	if(count1%6==0) ofs << '\n';
-	count1++;
+    if(count1%6==0) ofs << '\n';
+    count1++;
         ofs << " " << element.second;
     }
     ofs << '\n';
@@ -51,8 +51,8 @@ void SparseMatrix<T>::printToCSR(std::ostream& ofs, int precision)
     size_t count2 = 0;
     for (const auto &element : elements)
     {
-	if(count2%16==0) ofs << '\n';
-	count2++;
+    if(count2%16==0) ofs << '\n';
+    count2++;
         ofs << " " << element.first.second;
         int row = element.first.first;
         csr_row_ptr[row + 1]++;
diff --git a/source/source_base/name_angular.h b/source/source_base/name_angular.h
index 48b9dae1520..75bfb453164 100644
--- a/source/source_base/name_angular.h
+++ b/source/source_base/name_angular.h
@@ -3,14 +3,14 @@
 
 namespace ModuleBase
 {
-	const std::string Name_Angular[5][11] =
-	{
-    	{"s"},
-    	{"pz", "px", "py"},
-    	{"dz^2", "dxz", "dyz", "dx^2-y^2", "dxy"},
-    	{"fz^3", "fxz^2", "fyz^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"},
-    	{"g1", "g2", "g3", "g4", "g5", "g6", "g7", "g8", "g9"}
-	};  // name of atomic orbital    jiyy add 2022-05-10
+    const std::string Name_Angular[5][11] =
+    {
+        {"s"},
+        {"pz", "px", "py"},
+        {"dz^2", "dxz", "dyz", "dx^2-y^2", "dxy"},
+        {"fz^3", "fxz^2", "fyz^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"},
+        {"g1", "g2", "g3", "g4", "g5", "g6", "g7", "g8", "g9"}
+    };  // name of atomic orbital    jiyy add 2022-05-10
 }
 
 #endif
diff --git a/source/source_base/output.cpp b/source/source_base/output.cpp
index 7512e0bfe2e..2de3882c7aa 100644
--- a/source/source_base/output.cpp
+++ b/source/source_base/output.cpp
@@ -14,17 +14,17 @@ void output::printrm(std::ofstream &ofs,const std::string &s, const ModuleBase::
         {
             if (j % 8 == 0) ofs << "\n ";
 
-			if (std::abs(m(i,j)) > limit)
-			{
-				ofs << std::setprecision(6) << std::setw(12) << m(i,j);
+            if (std::abs(m(i,j)) > limit)
+            {
+                ofs << std::setprecision(6) << std::setw(12) << m(i,j);
+            }
+            else
+            {
+                ofs << std::setw(12) << "0";
             }
-			else
-			{
-				ofs << std::setw(12) << "0";
-			}
         }
     }
-	ofs << std::endl;
+    ofs << std::endl;
     return;
 }
 
@@ -37,16 +37,16 @@ void output::printrm(const std::string &s, const ModuleBase::matrix &m, const do
 
     for (int i = 0;i < b1;i++)
     {
-		//std::cout << "\n row=" << i;
+        //std::cout << "\n row=" << i;
         for (int j = 0;j < b2;j++)
         {
-			if (j % 8 == 0) std::cout << "\n ";
+            if (j % 8 == 0) std::cout << "\n ";
             if (std::abs(m(i,j)) > limit) std::cout << std::setprecision(6) << std::setw(12) << m(i,j);
             else std::cout<<std::setw(12)<<"0";
         }
     }
 
-	std::cout << std::endl;
+    std::cout << std::endl;
     return;
 }
 
@@ -78,11 +78,11 @@ void output::printr3_d(std::ofstream &ofs, const std::string &s,const ModuleBase
 void output::printM3(std::ofstream &ofs,const std::string &description, const ModuleBase::Matrix3 &m)
 {
     ofs << " " << description << std::endl;
-	ofs << std::setiosflags(std::ios::showpos);
+    ofs << std::setiosflags(std::ios::showpos);
     ofs << " " << std::setw(20) << m.e11 << std::setw(20) << m.e12 << std::setw(20) << m.e13
-	<< "\n " << std::setw(20) << m.e21 << std::setw(20) << m.e22 << std::setw(20) << m.e23
-	<< "\n " << std::setw(20) << m.e31 << std::setw(20) << m.e32 << std::setw(20) << m.e33 << std::endl;
-	ofs << std::resetiosflags(std::ios::showpos);
+    << "\n " << std::setw(20) << m.e21 << std::setw(20) << m.e22 << std::setw(20) << m.e23
+    << "\n " << std::setw(20) << m.e31 << std::setw(20) << m.e32 << std::setw(20) << m.e33 << std::endl;
+    ofs << std::resetiosflags(std::ios::showpos);
     return;
 }
 
diff --git a/source/source_base/random.h b/source/source_base/random.h
index 42c526866ed..9ae87c58dc8 100644
--- a/source/source_base/random.h
+++ b/source/source_base/random.h
@@ -8,42 +8,42 @@ namespace ModuleBase
 
 class Random
 {
-	public:
-	Random();
-	~Random();
-
-	static void between0and1( double *v, const int &num )
-	{
-		assert( v!= NULL);
-		assert( num > 1);
-		for(int i=0; i<num; i++)
-		{
-			v[i] = static_cast<double>( std::rand() ) / RAND_MAX; 
-		}
-	}
-
-	static double betweenMinus2and2(void)
-	{
-		return 2.0*betweenMinus1and1();
-	}
-
-	static double betweenMinus1and1(void)
-	{
-		const int a = std::rand() % 2;
-		if(a==0) return between0and1();
-		else if(a==1) return betweenMinus1and0();
-		else throw(std::string(__FILE__)+" line "+std::to_string(__LINE__));	// Peize Lin add to fix warning 2019-05-01
-	}
-
-	static double between0and1(void)
-	{
-		return static_cast<double>( std::rand() )/RAND_MAX;
-	}
-
-	static double betweenMinus1and0(void)
-	{
-		return -static_cast<double>( std::rand() )/RAND_MAX;
-	}
+    public:
+    Random();
+    ~Random();
+
+    static void between0and1( double *v, const int &num )
+    {
+        assert( v!= NULL);
+        assert( num > 1);
+        for(int i=0; i<num; i++)
+        {
+            v[i] = static_cast<double>( std::rand() ) / RAND_MAX; 
+        }
+    }
+
+    static double betweenMinus2and2(void)
+    {
+        return 2.0*betweenMinus1and1();
+    }
+
+    static double betweenMinus1and1(void)
+    {
+        const int a = std::rand() % 2;
+        if(a==0) return between0and1();
+        else if(a==1) return betweenMinus1and0();
+        else throw(std::string(__FILE__)+" line "+std::to_string(__LINE__));	// Peize Lin add to fix warning 2019-05-01
+    }
+
+    static double between0and1(void)
+    {
+        return static_cast<double>( std::rand() )/RAND_MAX;
+    }
+
+    static double betweenMinus1and0(void)
+    {
+        return -static_cast<double>( std::rand() )/RAND_MAX;
+    }
 
 };
 
diff --git a/source/source_base/realarray.cpp b/source/source_base/realarray.cpp
index b9983ed804e..e179a582d46 100644
--- a/source/source_base/realarray.cpp
+++ b/source/source_base/realarray.cpp
@@ -13,60 +13,60 @@ int realArray::arrayCount = 0;
 
 void realArrayAlloc()
 {
-	std::cout << "\n Allocation error for realArray " << std::endl;
-	exit(0);
+    std::cout << "\n Allocation error for realArray " << std::endl;
+    exit(0);
 }
 
 realArray::realArray(const int d1,const int d2,const int d3)
 {
-	dim = 3;
-	bound1 = (d1 <= 0) ? 1 : d1;
-	bound2 = (d2 <= 0) ? 1 : d2;
-	bound3 = (d3 <= 0) ? 1 : d3;
-	bound4 = 0;
+    dim = 3;
+    bound1 = (d1 <= 0) ? 1 : d1;
+    bound2 = (d2 <= 0) ? 1 : d2;
+    bound3 = (d3 <= 0) ? 1 : d3;
+    bound4 = 0;
 
-	size = bound1 * bound2 * bound3 ;	//* sizeof(float);
+    size = bound1 * bound2 * bound3 ;	//* sizeof(float);
 
-	auto handler_old = std::set_new_handler(realArrayAlloc);
-	ptr = new double[size];
-	std::set_new_handler(handler_old);
-	zero_out();
-	assert(ptr != 0);
+    auto handler_old = std::set_new_handler(realArrayAlloc);
+    ptr = new double[size];
+    std::set_new_handler(handler_old);
+    zero_out();
+    assert(ptr != 0);
 
-	++arrayCount;
+    ++arrayCount;
 }
 
 realArray::realArray(const int d1,const int d2,const int d3,const int d4)
 {
-	dim = 4;
-	bound1 = (d1 <= 0) ? 1 : d1;
-	bound2 = (d2 <= 0) ? 1 : d2;
-	bound3 = (d3 <= 0) ? 1 : d3;
-	bound4 = (d4 <= 0) ? 1 : d4;
+    dim = 4;
+    bound1 = (d1 <= 0) ? 1 : d1;
+    bound2 = (d2 <= 0) ? 1 : d2;
+    bound3 = (d3 <= 0) ? 1 : d3;
+    bound4 = (d4 <= 0) ? 1 : d4;
 
-	size = bound1 * bound2 * bound3 * bound4 ;	//* sizeof(float);
+    size = bound1 * bound2 * bound3 * bound4 ;	//* sizeof(float);
 
-	auto handler_old = std::set_new_handler(realArrayAlloc);
-	ptr = new double[size];
-	std::set_new_handler(handler_old);
-	zero_out();
+    auto handler_old = std::set_new_handler(realArrayAlloc);
+    ptr = new double[size];
+    std::set_new_handler(handler_old);
+    zero_out();
 
-	++arrayCount;
+    ++arrayCount;
 }
 
 realArray::realArray(const realArray &cd)
 {
-	this->size = cd.getSize();
-	this->ptr = new double[size];
-	for (int i = 0; i < size; i++)
-		this->ptr[i] = cd.ptr[i];
-	this->dim = cd.dim;
-	this->bound1 = cd.bound1;
-	this->bound2 = cd.bound2;
-	this->bound3 = cd.bound3;
-	this->bound4 = cd.bound4;
+    this->size = cd.getSize();
+    this->ptr = new double[size];
+    for (int i = 0; i < size; i++)
+        this->ptr[i] = cd.ptr[i];
+    this->dim = cd.dim;
+    this->bound1 = cd.bound1;
+    this->bound2 = cd.bound2;
+    this->bound3 = cd.bound3;
+    this->bound4 = cd.bound4;
 
-	++arrayCount;
+    ++arrayCount;
 }
 
 
@@ -82,43 +82,43 @@ realArray ::~realArray()
 
 void realArray::freemem()
 {
-		delete [] ptr;
-		ptr = NULL;
+        delete [] ptr;
+        ptr = NULL;
 }
 
 void realArray::create(const int d1,const int d2,const int d3,const int d4)
 {
-	size = d1 * d2 * d3 * d4;
-	assert(size>0);
+    size = d1 * d2 * d3 * d4;
+    assert(size>0);
 
-	dim = 4;
+    dim = 4;
 
-	bound1 = d1;
-	bound2 = d2;
-	bound3 = d3;
-	bound4 = d4;
+    bound1 = d1;
+    bound2 = d2;
+    bound3 = d3;
+    bound4 = d4;
 
-	delete [] ptr;
-	ptr = new double[size];
+    delete [] ptr;
+    ptr = new double[size];
 
-	zero_out(); // mohan modify 2009-09-17
-	
-	assert(ptr != 0);
+    zero_out(); // mohan modify 2009-09-17
+    
+    assert(ptr != 0);
 }
 
 void realArray::create(const int d1,const int d2,const int d3)
 {
-	size = d1 * d2 * d3;
-	assert(size>0);
+    size = d1 * d2 * d3;
+    assert(size>0);
 
-	dim = 3;
+    dim = 3;
 
-	bound1 = d1;
-	bound2 = d2;
-	bound3 = d3;
-	bound4 = 1;
+    bound1 = d1;
+    bound2 = d2;
+    bound3 = d3;
+    bound4 = 1;
 
-	delete [] ptr;
+    delete [] ptr;
     ptr = new double[size];
     zero_out();
     assert(ptr != 0);
@@ -126,14 +126,14 @@ void realArray::create(const int d1,const int d2,const int d3)
 
 const realArray &realArray::operator=(const realArray &right)
 {
-	for (int i = 0;i < size;i++) ptr[i] = right.ptr[i];
-	return *this;// enables x = y = z;
+    for (int i = 0;i < size;i++) ptr[i] = right.ptr[i];
+    return *this;// enables x = y = z;
 }
 
 const realArray &realArray::operator=(const double &right)
 {
-	for (int i = 0;i < size;i++) ptr[i] = right;
-	return *this;// enables x = y = z;
+    for (int i = 0;i < size;i++) ptr[i] = right;
+    return *this;// enables x = y = z;
 }
 
 //********************************************************
@@ -144,20 +144,20 @@ const realArray &realArray::operator=(const double &right)
 const double &realArray::operator()
 (const int ind1,const int ind2,const int ind3)const
 {
-	assert(ind1>=0);	assert(ind1<bound1);
-	assert(ind2>=0);	assert(ind2<bound2);
-	assert(ind3>=0);	assert(ind3<bound3);	
-	return ptr[ (ind1 * bound2 + ind2) * bound3 + ind3 ];
+    assert(ind1>=0);	assert(ind1<bound1);
+    assert(ind2>=0);	assert(ind2<bound2);
+    assert(ind3>=0);	assert(ind3<bound3);	
+    return ptr[ (ind1 * bound2 + ind2) * bound3 + ind3 ];
 }
 
 const double &realArray::operator()
 (const int ind1,const int ind2,const int ind3,const int ind4)const
 {
-	assert(ind1>=0);	assert(ind1<bound1);
-	assert(ind2>=0);	assert(ind2<bound2);
-	assert(ind3>=0);	assert(ind3<bound3);
-	assert(ind4>=0);	assert(ind4<bound4);	
-	return ptr[ ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4 ];
+    assert(ind1>=0);	assert(ind1<bound1);
+    assert(ind2>=0);	assert(ind2<bound2);
+    assert(ind3>=0);	assert(ind3<bound3);
+    assert(ind4>=0);	assert(ind4<bound4);	
+    return ptr[ ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4 ];
 }
 
 //********************************************************
@@ -166,19 +166,19 @@ const double &realArray::operator()
 //********************************************************
 double &realArray::operator()(const int ind1,const int ind2,const int ind3)
 {
-	assert(ind1>=0);	assert(ind1<bound1);
-	assert(ind2>=0);	assert(ind2<bound2);
-	assert(ind3>=0);	assert(ind3<bound3);
-	return ptr[ (ind1 * bound2 + ind2) * bound3 + ind3 ];
+    assert(ind1>=0);	assert(ind1<bound1);
+    assert(ind2>=0);	assert(ind2<bound2);
+    assert(ind3>=0);	assert(ind3<bound3);
+    return ptr[ (ind1 * bound2 + ind2) * bound3 + ind3 ];
 }
 
 double &realArray::operator()(const int ind1,const int ind2,const int ind3,const int ind4)
 {
-	assert(ind1>=0);	assert(ind1<bound1);
-	assert(ind2>=0);	assert(ind2<bound2);
-	assert(ind3>=0);	assert(ind3<bound3);
-	assert(ind4>=0);	assert(ind4<bound4);
-	return ptr[ ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4 ];
+    assert(ind1>=0);	assert(ind1<bound1);
+    assert(ind2>=0);	assert(ind2<bound2);
+    assert(ind3>=0);	assert(ind3<bound3);
+    assert(ind4>=0);	assert(ind4<bound4);
+    return ptr[ ((ind1 * bound2 + ind2) * bound3 + ind3) * bound4 + ind4 ];
 }
 
 //****************************
@@ -186,9 +186,9 @@ double &realArray::operator()(const int ind1,const int ind2,const int ind3,const
 //****************************
 void realArray::zero_out(void)
 {
-	if (size <= 0) return;
-	for (int i = 0;i < size; i++) ptr[i] = 0;
-	return;
+    if (size <= 0) return;
+    for (int i = 0;i < size; i++) ptr[i] = 0;
+    return;
 }
 
 }
diff --git a/source/source_base/sph_bessel_rec_d1.cpp b/source/source_base/sph_bessel_rec_d1.cpp
index c34e2ea97cb..d684f343780 100644
--- a/source/source_base/sph_bessel_rec_d1.cpp
+++ b/source/source_base/sph_bessel_rec_d1.cpp
@@ -16,108 +16,108 @@ std::vector<Sph_Bessel_Recursive::D1> Sph_Bessel_Recursive_Pool::D1::sb_pool;
 
 void Sph_Bessel_Recursive::D1::set_dx( const double dx_in )
 {
-	if(finish_set_dx && dx_in!=dx)	
-		throw std::runtime_error("Sph_Bessel_Recursive::set_dx, dx can only set once");
-	else
-	{
-		dx = dx_in;
-		finish_set_dx = true;
-	}
+    if(finish_set_dx && dx_in!=dx)	
+        throw std::runtime_error("Sph_Bessel_Recursive::set_dx, dx can only set once");
+    else
+    {
+        dx = dx_in;
+        finish_set_dx = true;
+    }
 }
 
 const std::vector<std::vector<double>> & Sph_Bessel_Recursive::D1::cal_jlx( const int lmax, const size_t ix_size )
 {
-	if(lmax<0)
-		throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0");
-	cal_jlx_0( lmax+1 );
-	cal_jlx_smallx( lmax+1, ix_size );
-	cal_jlx_recursive( lmax+1, ix_size );
-	return jlx;
+    if(lmax<0)
+        throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0");
+    cal_jlx_0( lmax+1 );
+    cal_jlx_smallx( lmax+1, ix_size );
+    cal_jlx_recursive( lmax+1, ix_size );
+    return jlx;
 }
 
 void Sph_Bessel_Recursive::D1::cal_jlx_0( const int l_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
-		if(jlx[l].size()<1)
-		{
-			jlx[l].resize(1);
-			if(0==l)
-				jlx[l][0] = 1.0;
-			else
-				jlx[l][0] = 0.0;
-		}
-	}
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
+        if(jlx[l].size()<1)
+        {
+            jlx[l].resize(1);
+            if(0==l)
+                jlx[l][0] = 1.0;
+            else
+                jlx[l][0] = 0.0;
+        }
+    }
 }
 
 void Sph_Bessel_Recursive::D1::cal_jlx_smallx( const int l_size, const size_t ix_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
-		if(jlx[l].size()<ix_size)
-		{
-			const double coeff = sqrt(ModuleBase::PI)/tgamma(l+1.5)/pow(2,l+1);
-			const double smallx_range = pow( this->threshold/coeff*(l+1.5)*4, 1.0/(l+2) );
-			
-			const size_t ix_size_begin = static_cast<int>(jlx[l].size());
-			const size_t ix_size_end = std::min( ix_size, static_cast<size_t>(smallx_range/dx) );
-			if(jlx[l].size()<ix_size_end)
-			{
-				jlx[l].resize(ix_size_end);
-				for( size_t ix=ix_size_begin; ix<ix_size_end; ++ix )
-				{
-					const double x1 = ix * dx;
-					jlx[l][ix] = coeff*pow(x1,l);
-				}
-			}
-		}
-	}	
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
+        if(jlx[l].size()<ix_size)
+        {
+            const double coeff = sqrt(ModuleBase::PI)/tgamma(l+1.5)/pow(2,l+1);
+            const double smallx_range = pow( this->threshold/coeff*(l+1.5)*4, 1.0/(l+2) );
+            
+            const size_t ix_size_begin = static_cast<int>(jlx[l].size());
+            const size_t ix_size_end = std::min( ix_size, static_cast<size_t>(smallx_range/dx) );
+            if(jlx[l].size()<ix_size_end)
+            {
+                jlx[l].resize(ix_size_end);
+                for( size_t ix=ix_size_begin; ix<ix_size_end; ++ix )
+                {
+                    const double x1 = ix * dx;
+                    jlx[l][ix] = coeff*pow(x1,l);
+                }
+            }
+        }
+    }	
 }
 
 void Sph_Bessel_Recursive::D1::cal_jlx_recursive( const int l_size, const size_t ix_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
-		if(jlx[l].size()<ix_size)
-		{
-			const size_t ix_size_begin = static_cast<int>(jlx[l].size());
-			jlx[l].resize(ix_size);
-			switch(l)
-			{
-				case 0:
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						jlx[l][ix] = sin(x1)/x1;
-					}
-					break;
-				case 1:
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						jlx[l][ix] = sin(x1)/x2-cos(x1)/x1;
-					}
-					break;
-				default:
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						jlx[l][ix] = (2*l-1)/x1*jlx[l-1][ix] - jlx[l-2][ix];
-					}
-					break;
-			}
-		}
-	}
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
+        if(jlx[l].size()<ix_size)
+        {
+            const size_t ix_size_begin = static_cast<int>(jlx[l].size());
+            jlx[l].resize(ix_size);
+            switch(l)
+            {
+                case 0:
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        jlx[l][ix] = sin(x1)/x1;
+                    }
+                    break;
+                case 1:
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        jlx[l][ix] = sin(x1)/x2-cos(x1)/x1;
+                    }
+                    break;
+                default:
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        jlx[l][ix] = (2*l-1)/x1*jlx[l-1][ix] - jlx[l-2][ix];
+                    }
+                    break;
+            }
+        }
+    }
 }
 
 }
@@ -126,257 +126,257 @@ void Sph_Bessel_Recursive::D1::cal_jlx_recursive( const int l_size, const size_t
 void Sph_Bessel_Recursive::cal_jlx_preset(const int l_size, const size_t ix_size)
 {	
 std::cout<<l_size<<"\t"<<ix_size<<std::endl;
-	if(jlx.size()<l_size)
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
+    if(jlx.size()<l_size)
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
 //timeval t_start; gettimeofday( &t_start, NULL);
-		if(jlx[l].size()<ix_size)
-		{
-			const size_t ix_size_begin = static_cast<int>(jlx[l].size());
-			jlx[l].resize(ix_size);
-			switch(l)
-			{
-				case 0:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						jlx[l][ix] = sin(x1)*( 1.0/x1 );
-					}
-					break;
-				}
-				case 1:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						jlx[l][ix] = sin(x1)*( 1.0/x2 ) 
-						           + cos(x1)*( - 1.0/x1 );
-					}
-					break;
-				}
-				case 2:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;						
-						jlx[l][ix] = sin(x1)*(-1.0/x1+3.0/x3) 
-						           + cos(x1)*(-3.0/x2);
-					}
-					break;
-				}
-				case 3:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						jlx[l][ix] = sin(x1)*( - 6.0/x2 + 15.0/x4 )
-						           + cos(x1)*( 1.0/x1 - 15.0/x3 );
-					}
-					break;
-				}
-				case 4:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						jlx[l][ix] = sin(x1)*( 1.0/x1 - 45.0/x3 + 105.0/x5 )
-						           + cos(x1)*( 10.0/x2 - 105.0/x4 );
-					}
-					break;
-				}
-				case 5:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.14/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						jlx[l][ix] = sin(x1)*( 15.0/x2 - 420.0/x4 + 945.0/x6 )
-						           + cos(x1)*( - 1.0/x1 + 105.0/x3 - 945.0/x5 );
-					}
-					break;
-				}
-				case 6:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						jlx[l][ix] = sin(x1)*( - 1.0/x1 + 210.0/x3 - 4725.0/x5 + 10395.0/x7 )
-						           + cos(x1)*( - 21.0/x2 + 1260.0/x4 - 10395.0/x6 );
-					}
-					break;
-				}
-				case 7:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						jlx[l][ix] = sin(x1)*( 135135.0/x8 - 28.0/x2 + 3150.0/x4 - 62370.0/x6 )
-						           + cos(x1)*( 1.0/x1 - 378.0/x3 + 17325.0/x5 - 135135.0/x7 );
-					}
-					break;
-				}
-				case 8:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						jlx[l][ix] = sin(x1)*( 2027025.0/x9 - 630.0/x3 + 1.0/x1 + 51975.0/x5 - 945945.0/x7 )
-						           + cos(x1)*( - 2027025.0/x8 + 36.0/x2 - 6930.0/x4 + 270270.0/x6 );
-					}
-					break;
-				}
-				case 9:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						jlx[l][ix] = sin(x1)*( - 16216200.0/x8 + 34459425.0/x10 - 13860.0/x4 + 45.0/x2 + 945945.0/x6 )
-						           + cos(x1)*( - 34459425.0/x9 + 990.0/x3 - 1.0/x1 - 135135.0/x5 + 4729725.0/x7 );
-					}
-					break;
-				}
-				case 10:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						jlx[l][ix] = sin(x1)*( - 1.0/x1 + 1485.0/x3 - 315315.0/x5 + 18918900.0/x7 - 310134825.0/x9 + 654729075.0/x11 )
-						           + cos(x1)*( 91891800.0/x8 - 654729075.0/x10 + 25740.0/x4 - 55.0/x2 - 2837835.0/x6 );
-					}
-					break;
-				}
-				case 11:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						const double x12 = x1 * x11;
-						jlx[l][ix] = sin(x1)*( - 66.0/x2 + 45045.0/x4 - 7567560.0/x6 + 413513100.0/x8 - 6547290750.0/x10 + 13749310575.0/x12 )
-						           + cos(x1)*( 1.0/x1 - 2145.0/x3 + 675675.0/x5 - 64324260.0/x7 + 1964187225.0/x9 - 13749310575.0/x11 );
-					}
-					break;
-				}
-				case 12:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						const double x12 = x1 * x11;
-						const double x13 = x1 * x12;
+        if(jlx[l].size()<ix_size)
+        {
+            const size_t ix_size_begin = static_cast<int>(jlx[l].size());
+            jlx[l].resize(ix_size);
+            switch(l)
+            {
+                case 0:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        jlx[l][ix] = sin(x1)*( 1.0/x1 );
+                    }
+                    break;
+                }
+                case 1:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        jlx[l][ix] = sin(x1)*( 1.0/x2 ) 
+                                   + cos(x1)*( - 1.0/x1 );
+                    }
+                    break;
+                }
+                case 2:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;						
+                        jlx[l][ix] = sin(x1)*(-1.0/x1+3.0/x3) 
+                                   + cos(x1)*(-3.0/x2);
+                    }
+                    break;
+                }
+                case 3:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        jlx[l][ix] = sin(x1)*( - 6.0/x2 + 15.0/x4 )
+                                   + cos(x1)*( 1.0/x1 - 15.0/x3 );
+                    }
+                    break;
+                }
+                case 4:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        jlx[l][ix] = sin(x1)*( 1.0/x1 - 45.0/x3 + 105.0/x5 )
+                                   + cos(x1)*( 10.0/x2 - 105.0/x4 );
+                    }
+                    break;
+                }
+                case 5:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.14/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        jlx[l][ix] = sin(x1)*( 15.0/x2 - 420.0/x4 + 945.0/x6 )
+                                   + cos(x1)*( - 1.0/x1 + 105.0/x3 - 945.0/x5 );
+                    }
+                    break;
+                }
+                case 6:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        jlx[l][ix] = sin(x1)*( - 1.0/x1 + 210.0/x3 - 4725.0/x5 + 10395.0/x7 )
+                                   + cos(x1)*( - 21.0/x2 + 1260.0/x4 - 10395.0/x6 );
+                    }
+                    break;
+                }
+                case 7:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        jlx[l][ix] = sin(x1)*( 135135.0/x8 - 28.0/x2 + 3150.0/x4 - 62370.0/x6 )
+                                   + cos(x1)*( 1.0/x1 - 378.0/x3 + 17325.0/x5 - 135135.0/x7 );
+                    }
+                    break;
+                }
+                case 8:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        jlx[l][ix] = sin(x1)*( 2027025.0/x9 - 630.0/x3 + 1.0/x1 + 51975.0/x5 - 945945.0/x7 )
+                                   + cos(x1)*( - 2027025.0/x8 + 36.0/x2 - 6930.0/x4 + 270270.0/x6 );
+                    }
+                    break;
+                }
+                case 9:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        jlx[l][ix] = sin(x1)*( - 16216200.0/x8 + 34459425.0/x10 - 13860.0/x4 + 45.0/x2 + 945945.0/x6 )
+                                   + cos(x1)*( - 34459425.0/x9 + 990.0/x3 - 1.0/x1 - 135135.0/x5 + 4729725.0/x7 );
+                    }
+                    break;
+                }
+                case 10:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        jlx[l][ix] = sin(x1)*( - 1.0/x1 + 1485.0/x3 - 315315.0/x5 + 18918900.0/x7 - 310134825.0/x9 + 654729075.0/x11 )
+                                   + cos(x1)*( 91891800.0/x8 - 654729075.0/x10 + 25740.0/x4 - 55.0/x2 - 2837835.0/x6 );
+                    }
+                    break;
+                }
+                case 11:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        const double x12 = x1 * x11;
+                        jlx[l][ix] = sin(x1)*( - 66.0/x2 + 45045.0/x4 - 7567560.0/x6 + 413513100.0/x8 - 6547290750.0/x10 + 13749310575.0/x12 )
+                                   + cos(x1)*( 1.0/x1 - 2145.0/x3 + 675675.0/x5 - 64324260.0/x7 + 1964187225.0/x9 - 13749310575.0/x11 );
+                    }
+                    break;
+                }
+                case 12:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        const double x12 = x1 * x11;
+                        const double x13 = x1 * x12;
 //						jlx[l][ix] = sin(x1)*( 1.0/x1 - 3003.0/x3 + 1351350.0/x5 - 192972780.0/x7 + 9820936125.0/x9 - 151242416325.0/x11 + 316234143225.0/x13 )
 //						           + cos(x1)*( 78.0/x2 - 75075.0/x4 + 18378360.0/x6 - 1571349780.0/x8 + 45831035250.0/x10 - 316234143225.0/x12 );
-						jlx[l][ix] = sin(x1)*( (1.0 +(-3003.0 +(1351350.0/x5 +(-192972780.0 +(9820936125.0 +(-151242416325.0 +316234143225.0/x2)/x2)/x2)/x2)/x2)/x2)/x1 )
-						           + cos(x1)*( (78.0 +(-75075.0 +(18378360.0 +(-1571349780.0 +(45831035250.0 -316234143225.0/x2)/x2)/x2)/x2)/x2)/x2 );
-					}
-					break;
-				}
-				default:
-					throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0 or l>6");
-			}
-		}
+                        jlx[l][ix] = sin(x1)*( (1.0 +(-3003.0 +(1351350.0/x5 +(-192972780.0 +(9820936125.0 +(-151242416325.0 +316234143225.0/x2)/x2)/x2)/x2)/x2)/x2)/x1 )
+                                   + cos(x1)*( (78.0 +(-75075.0 +(18378360.0 +(-1571349780.0 +(45831035250.0 -316234143225.0/x2)/x2)/x2)/x2)/x2)/x2 );
+                    }
+                    break;
+                }
+                default:
+                    throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0 or l>6");
+            }
+        }
 //timeval t_end; gettimeofday( &t_end, NULL);
 //std::cout<<l<<"\t"<<(double)(t_end.tv_sec-t_start.tv_sec) + (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0<<std::endl;
-	}
+    }
 }
 */	
diff --git a/source/source_base/sph_bessel_rec_d2.cpp b/source/source_base/sph_bessel_rec_d2.cpp
index 6b9c8a73d71..b414db8fa65 100644
--- a/source/source_base/sph_bessel_rec_d2.cpp
+++ b/source/source_base/sph_bessel_rec_d2.cpp
@@ -17,127 +17,127 @@ std::vector<Sph_Bessel_Recursive::D2> Sph_Bessel_Recursive_Pool::D2::sb_pool;
 
 void Sph_Bessel_Recursive::D2::set_dx( const double dx_in )
 {
-	if(finish_set_dx && dx_in!=dx)	
-		throw std::runtime_error("Sph_Bessel_Recursive::set_dx, dx can only set once");
-	else
-	{
-		dx = dx_in;
-		finish_set_dx = true;
-	}
+    if(finish_set_dx && dx_in!=dx)	
+        throw std::runtime_error("Sph_Bessel_Recursive::set_dx, dx can only set once");
+    else
+    {
+        dx = dx_in;
+        finish_set_dx = true;
+    }
 }
 
 const std::vector<std::vector<std::vector<double>>> & Sph_Bessel_Recursive::D2::cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size )
 {
-	if(lmax<0)
-		throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0");
-	cal_jlx_0( lmax+1, ix1_size, ix2_size );
-	cal_jlx_smallx( lmax+1, ix1_size, ix2_size );
-	cal_jlx_recursive( lmax+1, ix1_size, ix2_size );
-	ModuleBase::Memory::record("ORB::Jl(x)", sizeof(double) * (lmax+1) * ix1_size * ix2_size);
-	return jlx;
+    if(lmax<0)
+        throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0");
+    cal_jlx_0( lmax+1, ix1_size, ix2_size );
+    cal_jlx_smallx( lmax+1, ix1_size, ix2_size );
+    cal_jlx_recursive( lmax+1, ix1_size, ix2_size );
+    ModuleBase::Memory::record("ORB::Jl(x)", sizeof(double) * (lmax+1) * ix1_size * ix2_size);
+    return jlx;
 }
 
 void Sph_Bessel_Recursive::D2::cal_jlx_0( const int l_size, const size_t ix1_size, const size_t ix2_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l<l_size; ++l )
-	{
-		const double jlx0 = (0==l) ? 1.0 : 0.0;
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l<l_size; ++l )
+    {
+        const double jlx0 = (0==l) ? 1.0 : 0.0;
 
-		if( jlx[l].size()<ix1_size )
-			jlx[l].resize(ix1_size,std::vector<double>(1,jlx0));
-		
-		if( jlx[l][0].size()<ix2_size )
-			jlx[l][0].resize(ix2_size,jlx0);
-	}
+        if( jlx[l].size()<ix1_size )
+            jlx[l].resize(ix1_size,std::vector<double>(1,jlx0));
+        
+        if( jlx[l][0].size()<ix2_size )
+            jlx[l][0].resize(ix2_size,jlx0);
+    }
 }
 
 void Sph_Bessel_Recursive::D2::cal_jlx_smallx( const int l_size, const size_t ix1_size, const size_t ix2_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
-		const double coeff = sqrt(ModuleBase::PI)/tgamma(l+1.5)/pow(2,l+1);
-		const double smallx_range = pow( this->threshold/coeff*(l+1.5)*4, 1.0/(l+2) );
-		
-		if(jlx[l].size()<ix1_size)
-			jlx[l].resize(ix1_size);
-		for( size_t ix1=1; ix1<ix1_size; ++ix1 )
-		{
-			const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
-			const size_t ix2_size_end = std::min( ix2_size, static_cast<size_t>(smallx_range/dx)/ix1 );
-			if(jlx[l][ix1].size()<ix2_size_end)
-				jlx[l][ix1].resize(ix2_size_end);
-			for( size_t ix2=ix2_size_begin; ix2<ix2_size_end; ++ix2 )
-			{
-				const double x1 = ix1*ix2 * dx;
-				jlx[l][ix1][ix2] = coeff*pow(x1,l);
-			}
-		}
-	}	
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
+        const double coeff = sqrt(ModuleBase::PI)/tgamma(l+1.5)/pow(2,l+1);
+        const double smallx_range = pow( this->threshold/coeff*(l+1.5)*4, 1.0/(l+2) );
+        
+        if(jlx[l].size()<ix1_size)
+            jlx[l].resize(ix1_size);
+        for( size_t ix1=1; ix1<ix1_size; ++ix1 )
+        {
+            const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
+            const size_t ix2_size_end = std::min( ix2_size, static_cast<size_t>(smallx_range/dx)/ix1 );
+            if(jlx[l][ix1].size()<ix2_size_end)
+                jlx[l][ix1].resize(ix2_size_end);
+            for( size_t ix2=ix2_size_begin; ix2<ix2_size_end; ++ix2 )
+            {
+                const double x1 = ix1*ix2 * dx;
+                jlx[l][ix1][ix2] = coeff*pow(x1,l);
+            }
+        }
+    }	
 }
 
 void Sph_Bessel_Recursive::D2::cal_jlx_recursive( const int l_size, const size_t ix1_size, const size_t ix2_size )
 {
-	if(jlx.size() < static_cast<size_t>(l_size))
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
-		switch(l)
-		{
-			case 0:
-				if(jlx[l].size()<ix1_size)
-					jlx[l].resize(ix1_size);
-				for( size_t ix1=1; ix1<ix1_size; ++ix1 )
-				{
-					const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
-					if(jlx[l][ix1].size()<ix2_size)
-						jlx[l][ix1].resize(ix2_size);
-					for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
-					{
-						const double x1 = ix1*ix2 * dx;
-						jlx[l][ix1][ix2] = sin(x1)/x1;
-					}
-				}
-				break;
-			case 1:
-				if(jlx[l].size()<ix1_size)
-					jlx[l].resize(ix1_size);
-				for( size_t ix1=1; ix1<ix1_size; ++ix1 )
-				{
-					const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
-					if(jlx[l][ix1].size()<ix2_size)
-						jlx[l][ix1].resize(ix2_size);
-					for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
-					{
-						const double x1 = ix1*ix2 * dx;
-						const double x2 = x1 * x1;
-						jlx[l][ix1][ix2] = sin(x1)/x2-cos(x1)/x1;
-					}
-				}
-				break;		
-			default:
-				if(jlx[l].size()<ix1_size)
-					jlx[l].resize(ix1_size);
-				for( size_t ix1=1; ix1<ix1_size; ++ix1 )
-				{
-					const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
-					if(jlx[l][ix1].size()<ix2_size)
-						jlx[l][ix1].resize(ix2_size);
-					for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
-					{
-						const double x1 = ix1*ix2 * dx;
-						jlx[l][ix1][ix2] = (2*l-1)/x1*jlx[l-1][ix1][ix2] - jlx[l-2][ix1][ix2];
-					}
-				}
-				break;
-		}
-	}
+    if(jlx.size() < static_cast<size_t>(l_size))
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
+        switch(l)
+        {
+            case 0:
+                if(jlx[l].size()<ix1_size)
+                    jlx[l].resize(ix1_size);
+                for( size_t ix1=1; ix1<ix1_size; ++ix1 )
+                {
+                    const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
+                    if(jlx[l][ix1].size()<ix2_size)
+                        jlx[l][ix1].resize(ix2_size);
+                    for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
+                    {
+                        const double x1 = ix1*ix2 * dx;
+                        jlx[l][ix1][ix2] = sin(x1)/x1;
+                    }
+                }
+                break;
+            case 1:
+                if(jlx[l].size()<ix1_size)
+                    jlx[l].resize(ix1_size);
+                for( size_t ix1=1; ix1<ix1_size; ++ix1 )
+                {
+                    const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
+                    if(jlx[l][ix1].size()<ix2_size)
+                        jlx[l][ix1].resize(ix2_size);
+                    for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
+                    {
+                        const double x1 = ix1*ix2 * dx;
+                        const double x2 = x1 * x1;
+                        jlx[l][ix1][ix2] = sin(x1)/x2-cos(x1)/x1;
+                    }
+                }
+                break;		
+            default:
+                if(jlx[l].size()<ix1_size)
+                    jlx[l].resize(ix1_size);
+                for( size_t ix1=1; ix1<ix1_size; ++ix1 )
+                {
+                    const size_t ix2_size_begin = std::max( static_cast<size_t>(1), jlx[l][ix1].size() );
+                    if(jlx[l][ix1].size()<ix2_size)
+                        jlx[l][ix1].resize(ix2_size);
+                    for( size_t ix2=ix2_size_begin; ix2<ix2_size; ++ix2 )
+                    {
+                        const double x1 = ix1*ix2 * dx;
+                        jlx[l][ix1][ix2] = (2*l-1)/x1*jlx[l-1][ix1][ix2] - jlx[l-2][ix1][ix2];
+                    }
+                }
+                break;
+        }
+    }
 }
 
 }
@@ -146,257 +146,257 @@ void Sph_Bessel_Recursive::D2::cal_jlx_recursive( const int l_size, const size_t
 void Sph_Bessel_Recursive::cal_jlx_preset(const int l_size, const size_t ix_size)
 {	
 std::cout<<l_size<<"\t"<<ix_size<<std::endl;
-	if(jlx.size()<l_size)
-		jlx.resize(l_size);
-	
-	for( int l=0; l!=l_size; ++l )
-	{
+    if(jlx.size()<l_size)
+        jlx.resize(l_size);
+    
+    for( int l=0; l!=l_size; ++l )
+    {
 //timeval t_start; gettimeofday( &t_start, NULL);
-		if(jlx[l].size()<ix_size)
-		{
-			const size_t ix_size_begin = static_cast<int>(jlx[l].size());
-			jlx[l].resize(ix_size);
-			switch(l)
-			{
-				case 0:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						jlx[l][ix] = sin(x1)*( 1.0/x1 );
-					}
-					break;
-				}
-				case 1:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						jlx[l][ix] = sin(x1)*( 1.0/x2 ) 
-						           + cos(x1)*( - 1.0/x1 );
-					}
-					break;
-				}
-				case 2:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;						
-						jlx[l][ix] = sin(x1)*(-1.0/x1+3.0/x3) 
-						           + cos(x1)*(-3.0/x2);
-					}
-					break;
-				}
-				case 3:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						jlx[l][ix] = sin(x1)*( - 6.0/x2 + 15.0/x4 )
-						           + cos(x1)*( 1.0/x1 - 15.0/x3 );
-					}
-					break;
-				}
-				case 4:
-				{
-					for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						jlx[l][ix] = sin(x1)*( 1.0/x1 - 45.0/x3 + 105.0/x5 )
-						           + cos(x1)*( 10.0/x2 - 105.0/x4 );
-					}
-					break;
-				}
-				case 5:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.14/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						jlx[l][ix] = sin(x1)*( 15.0/x2 - 420.0/x4 + 945.0/x6 )
-						           + cos(x1)*( - 1.0/x1 + 105.0/x3 - 945.0/x5 );
-					}
-					break;
-				}
-				case 6:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						jlx[l][ix] = sin(x1)*( - 1.0/x1 + 210.0/x3 - 4725.0/x5 + 10395.0/x7 )
-						           + cos(x1)*( - 21.0/x2 + 1260.0/x4 - 10395.0/x6 );
-					}
-					break;
-				}
-				case 7:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						jlx[l][ix] = sin(x1)*( 135135.0/x8 - 28.0/x2 + 3150.0/x4 - 62370.0/x6 )
-						           + cos(x1)*( 1.0/x1 - 378.0/x3 + 17325.0/x5 - 135135.0/x7 );
-					}
-					break;
-				}
-				case 8:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						jlx[l][ix] = sin(x1)*( 2027025.0/x9 - 630.0/x3 + 1.0/x1 + 51975.0/x5 - 945945.0/x7 )
-						           + cos(x1)*( - 2027025.0/x8 + 36.0/x2 - 6930.0/x4 + 270270.0/x6 );
-					}
-					break;
-				}
-				case 9:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						jlx[l][ix] = sin(x1)*( - 16216200.0/x8 + 34459425.0/x10 - 13860.0/x4 + 45.0/x2 + 945945.0/x6 )
-						           + cos(x1)*( - 34459425.0/x9 + 990.0/x3 - 1.0/x1 - 135135.0/x5 + 4729725.0/x7 );
-					}
-					break;
-				}
-				case 10:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						jlx[l][ix] = sin(x1)*( - 1.0/x1 + 1485.0/x3 - 315315.0/x5 + 18918900.0/x7 - 310134825.0/x9 + 654729075.0/x11 )
-						           + cos(x1)*( 91891800.0/x8 - 654729075.0/x10 + 25740.0/x4 - 55.0/x2 - 2837835.0/x6 );
-					}
-					break;
-				}
-				case 11:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						const double x12 = x1 * x11;
-						jlx[l][ix] = sin(x1)*( - 66.0/x2 + 45045.0/x4 - 7567560.0/x6 + 413513100.0/x8 - 6547290750.0/x10 + 13749310575.0/x12 )
-						           + cos(x1)*( 1.0/x1 - 2145.0/x3 + 675675.0/x5 - 64324260.0/x7 + 1964187225.0/x9 - 13749310575.0/x11 );
-					}
-					break;
-				}
-				case 12:
-				{
-					const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
-					for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
-						jlx[l][ix] = 0;			//mohan add 2007-10-15
-					for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
-					{
-						const double x1 = ix * dx;
-						const double x2 = x1 * x1;
-						const double x3 = x1 * x2;
-						const double x4 = x1 * x3;
-						const double x5 = x1 * x4;
-						const double x6 = x1 * x5;
-						const double x7 = x1 * x6;
-						const double x8 = x1 * x7;
-						const double x9 = x1 * x8;
-						const double x10 = x1 * x9;
-						const double x11 = x1 * x10;
-						const double x12 = x1 * x11;
-						const double x13 = x1 * x12;
+        if(jlx[l].size()<ix_size)
+        {
+            const size_t ix_size_begin = static_cast<int>(jlx[l].size());
+            jlx[l].resize(ix_size);
+            switch(l)
+            {
+                case 0:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        jlx[l][ix] = sin(x1)*( 1.0/x1 );
+                    }
+                    break;
+                }
+                case 1:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        jlx[l][ix] = sin(x1)*( 1.0/x2 ) 
+                                   + cos(x1)*( - 1.0/x1 );
+                    }
+                    break;
+                }
+                case 2:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;						
+                        jlx[l][ix] = sin(x1)*(-1.0/x1+3.0/x3) 
+                                   + cos(x1)*(-3.0/x2);
+                    }
+                    break;
+                }
+                case 3:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        jlx[l][ix] = sin(x1)*( - 6.0/x2 + 15.0/x4 )
+                                   + cos(x1)*( 1.0/x1 - 15.0/x3 );
+                    }
+                    break;
+                }
+                case 4:
+                {
+                    for( size_t ix=ix_size_begin; ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        jlx[l][ix] = sin(x1)*( 1.0/x1 - 45.0/x3 + 105.0/x5 )
+                                   + cos(x1)*( 10.0/x2 - 105.0/x4 );
+                    }
+                    break;
+                }
+                case 5:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.14/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        jlx[l][ix] = sin(x1)*( 15.0/x2 - 420.0/x4 + 945.0/x6 )
+                                   + cos(x1)*( - 1.0/x1 + 105.0/x3 - 945.0/x5 );
+                    }
+                    break;
+                }
+                case 6:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        jlx[l][ix] = sin(x1)*( - 1.0/x1 + 210.0/x3 - 4725.0/x5 + 10395.0/x7 )
+                                   + cos(x1)*( - 21.0/x2 + 1260.0/x4 - 10395.0/x6 );
+                    }
+                    break;
+                }
+                case 7:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        jlx[l][ix] = sin(x1)*( 135135.0/x8 - 28.0/x2 + 3150.0/x4 - 62370.0/x6 )
+                                   + cos(x1)*( 1.0/x1 - 378.0/x3 + 17325.0/x5 - 135135.0/x7 );
+                    }
+                    break;
+                }
+                case 8:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        jlx[l][ix] = sin(x1)*( 2027025.0/x9 - 630.0/x3 + 1.0/x1 + 51975.0/x5 - 945945.0/x7 )
+                                   + cos(x1)*( - 2027025.0/x8 + 36.0/x2 - 6930.0/x4 + 270270.0/x6 );
+                    }
+                    break;
+                }
+                case 9:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        jlx[l][ix] = sin(x1)*( - 16216200.0/x8 + 34459425.0/x10 - 13860.0/x4 + 45.0/x2 + 945945.0/x6 )
+                                   + cos(x1)*( - 34459425.0/x9 + 990.0/x3 - 1.0/x1 - 135135.0/x5 + 4729725.0/x7 );
+                    }
+                    break;
+                }
+                case 10:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        jlx[l][ix] = sin(x1)*( - 1.0/x1 + 1485.0/x3 - 315315.0/x5 + 18918900.0/x7 - 310134825.0/x9 + 654729075.0/x11 )
+                                   + cos(x1)*( 91891800.0/x8 - 654729075.0/x10 + 25740.0/x4 - 55.0/x2 - 2837835.0/x6 );
+                    }
+                    break;
+                }
+                case 11:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        const double x12 = x1 * x11;
+                        jlx[l][ix] = sin(x1)*( - 66.0/x2 + 45045.0/x4 - 7567560.0/x6 + 413513100.0/x8 - 6547290750.0/x10 + 13749310575.0/x12 )
+                                   + cos(x1)*( 1.0/x1 - 2145.0/x3 + 675675.0/x5 - 64324260.0/x7 + 1964187225.0/x9 - 13749310575.0/x11 );
+                    }
+                    break;
+                }
+                case 12:
+                {
+                    const size_t ix_size_piecewise = min( ix_size, static_cast<size_t>(0.29/dx)+1 );
+                    for( size_t ix=ix_size_begin; ix<ix_size_piecewise; ++ix )
+                        jlx[l][ix] = 0;			//mohan add 2007-10-15
+                    for( size_t ix=max(ix_size_begin,ix_size_piecewise); ix<ix_size; ++ix )
+                    {
+                        const double x1 = ix * dx;
+                        const double x2 = x1 * x1;
+                        const double x3 = x1 * x2;
+                        const double x4 = x1 * x3;
+                        const double x5 = x1 * x4;
+                        const double x6 = x1 * x5;
+                        const double x7 = x1 * x6;
+                        const double x8 = x1 * x7;
+                        const double x9 = x1 * x8;
+                        const double x10 = x1 * x9;
+                        const double x11 = x1 * x10;
+                        const double x12 = x1 * x11;
+                        const double x13 = x1 * x12;
 //						jlx[l][ix] = sin(x1)*( 1.0/x1 - 3003.0/x3 + 1351350.0/x5 - 192972780.0/x7 + 9820936125.0/x9 - 151242416325.0/x11 + 316234143225.0/x13 )
 //						           + cos(x1)*( 78.0/x2 - 75075.0/x4 + 18378360.0/x6 - 1571349780.0/x8 + 45831035250.0/x10 - 316234143225.0/x12 );
-						jlx[l][ix] = sin(x1)*( (1.0 +(-3003.0 +(1351350.0/x5 +(-192972780.0 +(9820936125.0 +(-151242416325.0 +316234143225.0/x2)/x2)/x2)/x2)/x2)/x2)/x1 )
-						           + cos(x1)*( (78.0 +(-75075.0 +(18378360.0 +(-1571349780.0 +(45831035250.0 -316234143225.0/x2)/x2)/x2)/x2)/x2)/x2 );
-					}
-					break;
-				}
-				default:
-					throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0 or l>6");
-			}
-		}
+                        jlx[l][ix] = sin(x1)*( (1.0 +(-3003.0 +(1351350.0/x5 +(-192972780.0 +(9820936125.0 +(-151242416325.0 +316234143225.0/x2)/x2)/x2)/x2)/x2)/x2)/x1 )
+                                   + cos(x1)*( (78.0 +(-75075.0 +(18378360.0 +(-1571349780.0 +(45831035250.0 -316234143225.0/x2)/x2)/x2)/x2)/x2)/x2 );
+                    }
+                    break;
+                }
+                default:
+                    throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0 or l>6");
+            }
+        }
 //timeval t_end; gettimeofday( &t_end, NULL);
 //std::cout<<l<<"\t"<<(double)(t_end.tv_sec-t_start.tv_sec) + (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0<<std::endl;
-	}
+    }
 }
 */	
diff --git a/source/source_base/sph_bessel_recursive.h b/source/source_base/sph_bessel_recursive.h
index e11af5127df..5a0c77d6e18 100644
--- a/source/source_base/sph_bessel_recursive.h
+++ b/source/source_base/sph_bessel_recursive.h
@@ -15,8 +15,8 @@ namespace ModuleBase
 class Sph_Bessel_Recursive
 {
 public:
-	class D1;
-	class D2;
+    class D1;
+    class D2;
 };
 
 
@@ -24,23 +24,23 @@ class Sph_Bessel_Recursive
 class Sph_Bessel_Recursive::D1
 {
 public:	
-	const std::vector<std::vector<double>> & cal_jlx( const int lmax, const size_t ix_size );
-	const std::vector<std::vector<double>> & get_jlx()const{ return jlx; }
-	
-	void set_dx(const double dx_in);
-	double get_dx()const{ return dx; }
+    const std::vector<std::vector<double>> & cal_jlx( const int lmax, const size_t ix_size );
+    const std::vector<std::vector<double>> & get_jlx()const{ return jlx; }
+    
+    void set_dx(const double dx_in);
+    double get_dx()const{ return dx; }
 
 private:
-	std::vector<std::vector<double>> jlx;		// jlx[l][x]
-	double dx = 0.0;
-	bool finish_set_dx = false;
-	
-	void cal_jlx_0( const int l_size );
-	void cal_jlx_smallx( const int l_size, const size_t ix_size );
-	void cal_jlx_recursive( const int l_size, const size_t ix_size );
-	
-	
-	double threshold = 1e-8;					// Peize Lin test
+    std::vector<std::vector<double>> jlx;		// jlx[l][x]
+    double dx = 0.0;
+    bool finish_set_dx = false;
+    
+    void cal_jlx_0( const int l_size );
+    void cal_jlx_smallx( const int l_size, const size_t ix_size );
+    void cal_jlx_recursive( const int l_size, const size_t ix_size );
+    
+    
+    double threshold = 1e-8;					// Peize Lin test
 };
 
 
@@ -48,23 +48,23 @@ class Sph_Bessel_Recursive::D1
 class Sph_Bessel_Recursive::D2
 {
 public:	
-	const std::vector<std::vector<std::vector<double>>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size );
-	const std::vector<std::vector<std::vector<double>>> & get_jlx()const{ return jlx; }
-	
-	void set_dx(const double dx_in);
-	double get_dx()const{ return dx; }
+    const std::vector<std::vector<std::vector<double>>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size );
+    const std::vector<std::vector<std::vector<double>>> & get_jlx()const{ return jlx; }
+    
+    void set_dx(const double dx_in);
+    double get_dx()const{ return dx; }
 
 private:
-	std::vector<std::vector<std::vector<double>>> jlx;		// jlx[l][x1][x2]
-	double dx = 0.0;
-	bool finish_set_dx = false;
-	
-	void cal_jlx_0( const int l_size, const size_t ix1_size, const size_t ix2_size );
-	void cal_jlx_smallx( const int l_size, const size_t ix1_size, const size_t ix2_size );
-	void cal_jlx_recursive( const int l_size, const size_t ix1_size, const size_t ix2_size );
-	
-	
-	double threshold = 1e-8;					// Peize Lin test
+    std::vector<std::vector<std::vector<double>>> jlx;		// jlx[l][x1][x2]
+    double dx = 0.0;
+    bool finish_set_dx = false;
+    
+    void cal_jlx_0( const int l_size, const size_t ix1_size, const size_t ix2_size );
+    void cal_jlx_smallx( const int l_size, const size_t ix1_size, const size_t ix2_size );
+    void cal_jlx_recursive( const int l_size, const size_t ix1_size, const size_t ix2_size );
+    
+    
+    double threshold = 1e-8;					// Peize Lin test
 };
 
 
@@ -72,16 +72,16 @@ class Sph_Bessel_Recursive::D2
 class Sph_Bessel_Recursive_Pool
 {
 public:
-	class D1
-	{
-		public:
-		static std::vector<Sph_Bessel_Recursive::D1> sb_pool;
-	};
-	class D2
-	{
-		public:
-		static std::vector<Sph_Bessel_Recursive::D2> sb_pool;
-	};
+    class D1
+    {
+        public:
+        static std::vector<Sph_Bessel_Recursive::D1> sb_pool;
+    };
+    class D2
+    {
+        public:
+        static std::vector<Sph_Bessel_Recursive::D2> sb_pool;
+    };
 };
 
 }
diff --git a/source/source_base/tool_check.cpp b/source/source_base/tool_check.cpp
index dab7dd5f213..1549fdbebeb 100644
--- a/source/source_base/tool_check.cpp
+++ b/source/source_base/tool_check.cpp
@@ -10,81 +10,81 @@ void CHECK_NAME(std::ifstream &ifs,const std::string &name_in,bool quit)
     ifs >> name;
     if ( name != name_in)
     {
-		if(quit)
-		{
-			//GlobalV::ofs_warning << "\n name = " <<name;
-			//GlobalV::ofs_warning << "\n should be = " << name_in;
-			std::cout << "\n name = " <<name;
-			std::cout << "\n should be = " << name_in;
-        	WARNING_QUIT("CHECK_NAME","Some parameter name is wrong!");
-		}
-		else
-		{
-        	std::cout <<"\n Can not match : "<<name<<"(readin)  "<<name_in<<std::endl;
-		}
+        if(quit)
+        {
+            //GlobalV::ofs_warning << "\n name = " <<name;
+            //GlobalV::ofs_warning << "\n should be = " << name_in;
+            std::cout << "\n name = " <<name;
+            std::cout << "\n should be = " << name_in;
+            WARNING_QUIT("CHECK_NAME","Some parameter name is wrong!");
+        }
+        else
+        {
+            std::cout <<"\n Can not match : "<<name<<"(readin)  "<<name_in<<std::endl;
+        }
     }
     return;
 }
 
 void CHECK_INT(std::ifstream &ifs,const int &v,bool quit)
 {
-	int v_in = 0;
-	ifs >> v_in;
-	if( v!= v_in)
-	{
-		if(quit)
-		{
-			std::cout << "\n value = " << v_in;
-			std::cout << "\n should be = " << v;
-			WARNING_QUIT("CHECK_INT","Some parameter name is wrong!");
-		}
-		else
-		{
-			std::cout <<"\n Can not match well: "<<v_in<<"(readin)  "<<v<<std::endl;
-		}
-	}
-	return;
+    int v_in = 0;
+    ifs >> v_in;
+    if( v!= v_in)
+    {
+        if(quit)
+        {
+            std::cout << "\n value = " << v_in;
+            std::cout << "\n should be = " << v;
+            WARNING_QUIT("CHECK_INT","Some parameter name is wrong!");
+        }
+        else
+        {
+            std::cout <<"\n Can not match well: "<<v_in<<"(readin)  "<<v<<std::endl;
+        }
+    }
+    return;
 }
 
 void CHECK_DOUBLE(std::ifstream &ifs,const double &v,bool quit)
 {
-	const double tiny = 1.0e-5;
-	double v_in = 0.0;
-	ifs >> v_in;
-	if( fabs(v - v_in) > tiny )
-	{
-		if(quit)
-		{
-			std::cout << " read in value = " << v_in << std::endl;
-			std::cout << " the value should be = " << v << std::endl;
-			WARNING_QUIT("CHECK_DOUBLE","the name of parameter wrong!");
-		}
-		else
-		{
-			std::cout <<" can not match well (1.0e-5): "<< v_in <<"(readin)  "<<v<<std::endl;
-		}
-	}
-	return;
+    const double tiny = 1.0e-5;
+    double v_in = 0.0;
+    ifs >> v_in;
+    if( fabs(v - v_in) > tiny )
+    {
+        if(quit)
+        {
+            std::cout << " read in value = " << v_in << std::endl;
+            std::cout << " the value should be = " << v << std::endl;
+            WARNING_QUIT("CHECK_DOUBLE","the name of parameter wrong!");
+        }
+        else
+        {
+            std::cout <<" can not match well (1.0e-5): "<< v_in <<"(readin)  "<<v<<std::endl;
+        }
+    }
+    return;
 }
 
 void CHECK_STRING(std::ifstream &ifs,const std::string &v,bool quit)
 {
-	std::string v_in;
-	ifs >> v_in;
-	if( v_in != v )
-	{
-		if(quit)
-		{
-			std::cout << " read in value = " << v_in << std::endl;
-			std::cout << " the value should be = " << v << std::endl;
-			WARNING_QUIT("CHECK_STRING","the name of parameter wrong!");
-		}
-		else
-		{
-			std::cout <<" can not match well : "<<v_in<<"(readin)  "<<v<<std::endl;
-		}
-	}
-	return;
+    std::string v_in;
+    ifs >> v_in;
+    if( v_in != v )
+    {
+        if(quit)
+        {
+            std::cout << " read in value = " << v_in << std::endl;
+            std::cout << " the value should be = " << v << std::endl;
+            WARNING_QUIT("CHECK_STRING","the name of parameter wrong!");
+        }
+        else
+        {
+            std::cout <<" can not match well : "<<v_in<<"(readin)  "<<v<<std::endl;
+        }
+    }
+    return;
 }
 
 }
diff --git a/source/source_base/tool_title.cpp b/source/source_base/tool_title.cpp
index 6d2716670e1..e94ec373a86 100644
--- a/source/source_base/tool_title.cpp
+++ b/source/source_base/tool_title.cpp
@@ -23,15 +23,15 @@ void TITLE(const std::string &class_name,const std::string &function_name,const
     }
 #ifdef __NORMAL
     std::cout<<" ==> "<<class_name<<"::"<<function_name<<"\t"
-		   <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
-		   <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
+           <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
+           <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
 #else
-	if(GlobalV::ofs_running) // mohan add 2009-08-25 in case the function called before allocate GlobalV::ofs_running
-	{
-   		GlobalV::ofs_running<<" ==> "<<class_name<<"::"<<function_name<<"\t"
-		   <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
-		   <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
-	}
+    if(GlobalV::ofs_running) // mohan add 2009-08-25 in case the function called before allocate GlobalV::ofs_running
+    {
+        GlobalV::ofs_running<<" ==> "<<class_name<<"::"<<function_name<<"\t"
+           <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
+           <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
+    }
 #endif
 }
 
@@ -43,15 +43,15 @@ void TITLE(std::ofstream &ofs,const std::string &class_name,const std::string &f
     }
 #ifdef __NORMAL
     std::cout<<"\n\n ==> "<<class_name<<"::"<<function_name<<"\t"
-		   <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
-		   <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
+           <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
+           <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
 #else
-	if(GlobalV::ofs_running)
-	{
-    	ofs<<" ==> "<<class_name<<"::"<<function_name<<"\t"
-		   <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
-		   <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
-	}
+    if(GlobalV::ofs_running)
+    {
+        ofs<<" ==> "<<class_name<<"::"<<function_name<<"\t"
+           <<ModuleBase::GlobalFunc::MemAvailable()/1024.0/1024<<" GB\t"
+           <<ModuleBase::timer::print_until_now()<<" s"<<std::endl;
+    }
 #endif
 }
 
diff --git a/source/source_base/ylm.cpp b/source/source_base/ylm.cpp
index 62d4d66707a..345d20318db 100644
--- a/source/source_base/ylm.cpp
+++ b/source/source_base/ylm.cpp
@@ -16,269 +16,269 @@ int Ylm::nlm = 0;
 // here Lmax == max angular momentum + 1
 void Ylm::get_ylm_real( const int &Lmax, const ModuleBase::Vector3<double> &vec, double ylmr[] )
 {
-	//ModuleBase::timer::start("Ylm","get_ylm_real");
-	//1e-9 is too large
-	const double cut0 = 1e-12;
-	// allocate space.
-	Ylm::nlm = Lmax * Lmax;
-	if(Lmax==1)
-	{
-		for(int i=0; i<Ylm::nlm; i++)
-		{
-			ylmr[i] = ModuleBase::SQRT_INVERSE_FOUR_PI;
-		}
-	}
-
-	double cost = 0.0; // must initialized.
-	double sint = cut0;
-	double phi = 0.0;
-
-	double vnorm = vec.norm();
-
-	if(vnorm < cut0)
-	{
-		vnorm += cut0;
-	}
-
-	cost = vec.z / vnorm;
-
-	if(fabs(cost) > 1.0 - cut0)
-	{
-		cost = sgn(cost) * (1.0 - cut0);
-		//		std::cout << "\n" << "cost = " << cost << std::endl;
-	}
-	sint = sqrt(1.0 - cost*cost);
-
-	if(vec.x > cut0)
-	{
-		phi = std::atan( vec.y / vec.x );
-	}
-	else if( vec.x < -cut0 )
-	{
-		phi = std::atan( vec.y / vec.x ) + ModuleBase::PI;
-	}
-	else
-	{
-		phi = ModuleBase::PI_HALF * ((vec.y >= 0.0) ? 1.0 : -1.0);
-	}
-
-	//===============================
-	// NAME : p(Legendre Polynomials)
-	//===============================
-	double p[20][20];
-	assert(Lmax <= 20);
-
-	int m=0;
-	double x1=0.0;	// x2;
-	int lm = -1; // must initialized!
-
-	for (int l=0; l<Lmax; l++)
-	{
-		const double c = sqrt((2*l+1) / ModuleBase::FOUR_PI);
-		if (l == 0)
-		{
-			p[0][0] = 1.0;
-		}
-		else if (l == 1)
-		{
-			p[0][1] = cost;
-			p[1][1] = -sint;
-		}
-		else
-		{
-			const int l1 = l-1;
-			const int l2 = l-2;
-			const int l3 = 2*l-1;
-			//  recursion on l for P(:,l,m)
-			for (m=0; m<=l2; m++)  // do m = 0, l - 2//mohan modify 2007-10-13
-			{
-				p[m][l] = (cost * l3 * p[m][l1] -
-					      (l1 + m ) * p[m][l2]) / (l - m);
-			} // end do
-			p[l1][l] = cost * l3 * p[l1][l1];
-			x1 = Ylm::Semi_Fact(l3) * pow(sint, static_cast<double>(l)) ;//liaochen modify 2009-09-06
-			if (l%2 == 1)
-			{
-				x1 = -x1;
-			}
-			p[l][l] = x1;
-		} // end if
-
-		// Y_lm, m = 0
-		++lm;
-		ylmr[lm] = c*p[0][l];
-
-		for(m=1;m<=l;m++)
-		{
-			// Y_lm, m > 0
-			const double same = c * sqrt
-					(
-					static_cast<double>( Ylm::Fact(l - m)) /
-					static_cast<double>( Ylm::Fact(l + m))
-					)
-					*ModuleBase::SQRT2;
-
-			++lm;
-			ylmr[lm] = same * p[m][l] * cos(m * phi);
-
-			// Y_lm, m < 0
-			++lm;
-			ylmr[lm] = same * p[m][l] * sin(m * phi);
-		}
-	}// end do
-
-	//ModuleBase::timer::end("Ylm", "get_ylm_real");
-	return;
+    //ModuleBase::timer::start("Ylm","get_ylm_real");
+    //1e-9 is too large
+    const double cut0 = 1e-12;
+    // allocate space.
+    Ylm::nlm = Lmax * Lmax;
+    if(Lmax==1)
+    {
+        for(int i=0; i<Ylm::nlm; i++)
+        {
+            ylmr[i] = ModuleBase::SQRT_INVERSE_FOUR_PI;
+        }
+    }
+
+    double cost = 0.0; // must initialized.
+    double sint = cut0;
+    double phi = 0.0;
+
+    double vnorm = vec.norm();
+
+    if(vnorm < cut0)
+    {
+        vnorm += cut0;
+    }
+
+    cost = vec.z / vnorm;
+
+    if(fabs(cost) > 1.0 - cut0)
+    {
+        cost = sgn(cost) * (1.0 - cut0);
+        //		std::cout << "\n" << "cost = " << cost << std::endl;
+    }
+    sint = sqrt(1.0 - cost*cost);
+
+    if(vec.x > cut0)
+    {
+        phi = std::atan( vec.y / vec.x );
+    }
+    else if( vec.x < -cut0 )
+    {
+        phi = std::atan( vec.y / vec.x ) + ModuleBase::PI;
+    }
+    else
+    {
+        phi = ModuleBase::PI_HALF * ((vec.y >= 0.0) ? 1.0 : -1.0);
+    }
+
+    //===============================
+    // NAME : p(Legendre Polynomials)
+    //===============================
+    double p[20][20];
+    assert(Lmax <= 20);
+
+    int m=0;
+    double x1=0.0;	// x2;
+    int lm = -1; // must initialized!
+
+    for (int l=0; l<Lmax; l++)
+    {
+        const double c = sqrt((2*l+1) / ModuleBase::FOUR_PI);
+        if (l == 0)
+        {
+            p[0][0] = 1.0;
+        }
+        else if (l == 1)
+        {
+            p[0][1] = cost;
+            p[1][1] = -sint;
+        }
+        else
+        {
+            const int l1 = l-1;
+            const int l2 = l-2;
+            const int l3 = 2*l-1;
+            //  recursion on l for P(:,l,m)
+            for (m=0; m<=l2; m++)  // do m = 0, l - 2//mohan modify 2007-10-13
+            {
+                p[m][l] = (cost * l3 * p[m][l1] -
+                          (l1 + m ) * p[m][l2]) / (l - m);
+            } // end do
+            p[l1][l] = cost * l3 * p[l1][l1];
+            x1 = Ylm::Semi_Fact(l3) * pow(sint, static_cast<double>(l)) ;//liaochen modify 2009-09-06
+            if (l%2 == 1)
+            {
+                x1 = -x1;
+            }
+            p[l][l] = x1;
+        } // end if
+
+        // Y_lm, m = 0
+        ++lm;
+        ylmr[lm] = c*p[0][l];
+
+        for(m=1;m<=l;m++)
+        {
+            // Y_lm, m > 0
+            const double same = c * sqrt
+                    (
+                    static_cast<double>( Ylm::Fact(l - m)) /
+                    static_cast<double>( Ylm::Fact(l + m))
+                    )
+                    *ModuleBase::SQRT2;
+
+            ++lm;
+            ylmr[lm] = same * p[m][l] * cos(m * phi);
+
+            // Y_lm, m < 0
+            ++lm;
+            ylmr[lm] = same * p[m][l] * sin(m * phi);
+        }
+    }// end do
+
+    //ModuleBase::timer::end("Ylm", "get_ylm_real");
+    return;
 }
 
 void Ylm::get_ylm_real( const int &Lmax, const ModuleBase::Vector3<double> &vec, double ylmr[], double dylmdr[][3] )
 {
-	//1e-9 is too large
-	const double cut0 = 1e-12;
-	// allocate space.
-	Ylm::nlm = Lmax * Lmax;
-	if(Lmax==1)
-	{
-		for(int i=0; i<Ylm::nlm; i++)
-		{
-			ylmr[i] = ModuleBase::SQRT_INVERSE_FOUR_PI;
-			for(int j = 0; j < 3; j++)
-			{
-				dylmdr[i][j] = 0.0;
-			}
-		}
-	}
-
-	double cost = 0.0; // must initialized.
-	double sint = 0.0;
-	double phi = 0.0;
-
-	double vnorm = vec.norm();
-
-	if(vnorm < cut0)
-	{
-		vnorm += cut0;
-	}
-
-	cost = vec.z / vnorm;
-
-	if(fabs(cost) > 1.0-cut0)
-	{
-		cost = sgn(cost) * (1.0 - cut0);
-	}
-	sint = sqrt(1.0 - cost*cost);
-
-	if(vec.x > cut0)
-	{
-		phi = std::atan( vec.y / vec.x );
-	}
-	else if( vec.x < -cut0 )
-	{
-		phi = std::atan( vec.y / vec.x ) + ModuleBase::PI;
-	}
-	else
-	{
-		phi = ModuleBase::PI_HALF * ((vec.y >= 0.0) ? 1.0 : -1.0);
-	}
-
-	//===============================
-	// NAME : p(Legendre Polynomials)
-	//===============================
-	double p[20][20];
-	double dp[20][20];
-	assert(Lmax <= 20);
-
-	int m = 0;
-	int lm = -1; // must initialized!
-	for (int l=0; l<Lmax; l++)
-	{
-		const double c = sqrt((2*l+1) / ModuleBase::FOUR_PI);
-		if (l == 0)
-		{
-			p[0][0] = 1.0;
-			dp[0][0] = 0.0;
-		}
-		else if (l == 1)
-		{
-			p[0][1] = cost;
-			dp[0][1] = -sint;
-
-			p[1][1] = -sint;
-			dp[1][1] = -cost;
-		}
-		else
-		{
-			const int l1 = l-1;
-			const int l2 = l-2;
-			const int l3 = 2*l-1;
-			//  recursion on l for P(:,l,m)
-			for (m=0; m<=l2; m++)  // do m = 0, l - 2//mohan modify 2007-10-13
-			{
-				p[m][l] = (cost * l3 * p[m][l1] -
-					      (l1 + m ) * p[m][l2]) / (l - m);
-			}
-
-			p[l1][l] = cost * l3 * p[l1][l1];
-
-			p[l][l] = Ylm::Semi_Fact(l3) * pow(sint, static_cast<double>(l)) ;
-			if (l%2 == 1)
-			{
-				p[l][l] = -p[l][l];
-			}
-		}
-
-		for(m=0; m <= l; m++)
-		{
-			if( m == l )
-			{
-				dp[l][l] = l * cost * p[l][l] / sint;
-			}
-			else
-			{
-				dp[m][l] = (l * cost * p[m][l] - (l+m) * p[m][l-1]) / sint;
-			}
-		}
-
-		// Y_lm, m = 0
-		++lm;
-		ylmr[lm] = c*p[0][l];
-
-		dylmdr[lm][0] = c * dp[0][l] * cost * cos(phi) / vnorm;
-		dylmdr[lm][1] = c * dp[0][l] * cost * sin(phi) / vnorm;
-		dylmdr[lm][2] = -c * dp[0][l] * sint / vnorm;
-
-		for(m=1; m <= l; m++)
-		{
-			// Y_lm, m > 0
-			const double same = c * sqrt
-					(
-					static_cast<double>( Ylm::Fact(l - m)) /
-					static_cast<double>( Ylm::Fact(l + m))
-					)
-					*ModuleBase::SQRT2;
-
-			++lm;
-			ylmr[lm] = same * p[m][l] * cos(m * phi);
-
-			dylmdr[lm][0] = same * dp[m][l] * cos(m * phi) * cost * cos(phi) / vnorm
-							+ same * p[m][l] * m * sin(m * phi) * sin(phi) / sint / vnorm;
-			dylmdr[lm][1] = same * dp[m][l] * cos(m * phi) * cost * sin(phi) / vnorm
-							- same * p[m][l] * m * sin(m * phi) * cos(phi) / sint / vnorm;
-			dylmdr[lm][2] = -same * dp[m][l] * cos(m * phi) * sint / vnorm;
-
-			// Y_lm, m < 0
-			++lm;
-			ylmr[lm] = same * p[m][l] * sin(m * phi);
-
-			dylmdr[lm][0] = same * dp[m][l] * sin(m * phi) * cost * cos(phi) / vnorm
-						 - same * p[m][l] * m * cos(m * phi) * sin(phi) / sint / vnorm;
-			dylmdr[lm][1] = same * dp[m][l] * sin(m * phi) * cost * sin(phi) / vnorm
-						 + same * p[m][l] * m * cos(m * phi) * cos(phi) / sint / vnorm;
-			dylmdr[lm][2] = -same * dp[m][l] * sin(m * phi) * sint / vnorm;
-		}
-	}// end do
-
-	return;
+    //1e-9 is too large
+    const double cut0 = 1e-12;
+    // allocate space.
+    Ylm::nlm = Lmax * Lmax;
+    if(Lmax==1)
+    {
+        for(int i=0; i<Ylm::nlm; i++)
+        {
+            ylmr[i] = ModuleBase::SQRT_INVERSE_FOUR_PI;
+            for(int j = 0; j < 3; j++)
+            {
+                dylmdr[i][j] = 0.0;
+            }
+        }
+    }
+
+    double cost = 0.0; // must initialized.
+    double sint = 0.0;
+    double phi = 0.0;
+
+    double vnorm = vec.norm();
+
+    if(vnorm < cut0)
+    {
+        vnorm += cut0;
+    }
+
+    cost = vec.z / vnorm;
+
+    if(fabs(cost) > 1.0-cut0)
+    {
+        cost = sgn(cost) * (1.0 - cut0);
+    }
+    sint = sqrt(1.0 - cost*cost);
+
+    if(vec.x > cut0)
+    {
+        phi = std::atan( vec.y / vec.x );
+    }
+    else if( vec.x < -cut0 )
+    {
+        phi = std::atan( vec.y / vec.x ) + ModuleBase::PI;
+    }
+    else
+    {
+        phi = ModuleBase::PI_HALF * ((vec.y >= 0.0) ? 1.0 : -1.0);
+    }
+
+    //===============================
+    // NAME : p(Legendre Polynomials)
+    //===============================
+    double p[20][20];
+    double dp[20][20];
+    assert(Lmax <= 20);
+
+    int m = 0;
+    int lm = -1; // must initialized!
+    for (int l=0; l<Lmax; l++)
+    {
+        const double c = sqrt((2*l+1) / ModuleBase::FOUR_PI);
+        if (l == 0)
+        {
+            p[0][0] = 1.0;
+            dp[0][0] = 0.0;
+        }
+        else if (l == 1)
+        {
+            p[0][1] = cost;
+            dp[0][1] = -sint;
+
+            p[1][1] = -sint;
+            dp[1][1] = -cost;
+        }
+        else
+        {
+            const int l1 = l-1;
+            const int l2 = l-2;
+            const int l3 = 2*l-1;
+            //  recursion on l for P(:,l,m)
+            for (m=0; m<=l2; m++)  // do m = 0, l - 2//mohan modify 2007-10-13
+            {
+                p[m][l] = (cost * l3 * p[m][l1] -
+                          (l1 + m ) * p[m][l2]) / (l - m);
+            }
+
+            p[l1][l] = cost * l3 * p[l1][l1];
+
+            p[l][l] = Ylm::Semi_Fact(l3) * pow(sint, static_cast<double>(l)) ;
+            if (l%2 == 1)
+            {
+                p[l][l] = -p[l][l];
+            }
+        }
+
+        for(m=0; m <= l; m++)
+        {
+            if( m == l )
+            {
+                dp[l][l] = l * cost * p[l][l] / sint;
+            }
+            else
+            {
+                dp[m][l] = (l * cost * p[m][l] - (l+m) * p[m][l-1]) / sint;
+            }
+        }
+
+        // Y_lm, m = 0
+        ++lm;
+        ylmr[lm] = c*p[0][l];
+
+        dylmdr[lm][0] = c * dp[0][l] * cost * cos(phi) / vnorm;
+        dylmdr[lm][1] = c * dp[0][l] * cost * sin(phi) / vnorm;
+        dylmdr[lm][2] = -c * dp[0][l] * sint / vnorm;
+
+        for(m=1; m <= l; m++)
+        {
+            // Y_lm, m > 0
+            const double same = c * sqrt
+                    (
+                    static_cast<double>( Ylm::Fact(l - m)) /
+                    static_cast<double>( Ylm::Fact(l + m))
+                    )
+                    *ModuleBase::SQRT2;
+
+            ++lm;
+            ylmr[lm] = same * p[m][l] * cos(m * phi);
+
+            dylmdr[lm][0] = same * dp[m][l] * cos(m * phi) * cost * cos(phi) / vnorm
+                            + same * p[m][l] * m * sin(m * phi) * sin(phi) / sint / vnorm;
+            dylmdr[lm][1] = same * dp[m][l] * cos(m * phi) * cost * sin(phi) / vnorm
+                            - same * p[m][l] * m * sin(m * phi) * cos(phi) / sint / vnorm;
+            dylmdr[lm][2] = -same * dp[m][l] * cos(m * phi) * sint / vnorm;
+
+            // Y_lm, m < 0
+            ++lm;
+            ylmr[lm] = same * p[m][l] * sin(m * phi);
+
+            dylmdr[lm][0] = same * dp[m][l] * sin(m * phi) * cost * cos(phi) / vnorm
+                         - same * p[m][l] * m * cos(m * phi) * sin(phi) / sint / vnorm;
+            dylmdr[lm][1] = same * dp[m][l] * sin(m * phi) * cost * sin(phi) / vnorm
+                         + same * p[m][l] * m * cos(m * phi) * cos(phi) / sint / vnorm;
+            dylmdr[lm][2] = -same * dp[m][l] * sin(m * phi) * sint / vnorm;
+        }
+    }// end do
+
+    return;
 }
 
 /***************************
@@ -286,1739 +286,1739 @@ void Ylm::get_ylm_real( const int &Lmax, const ModuleBase::Vector3<double> &vec,
  * *************************/
 void Ylm::rlylm
 (
- 	const int Lmax, //max momentum of l + 1
- 	const double x,
-	const double y,
-	const double z,
-	double rly[]
+    const int Lmax, //max momentum of l + 1
+    const double x,
+    const double y,
+    const double z,
+    double rly[]
 )
 {
 //	ModuleBase::TITLE("Ylm","rlylm");
 //	ModuleBase::timer::start("Ylm","rlylm");
 
-	int MaxL = Lmax - 1;
+    int MaxL = Lmax - 1;
 
-	assert(MaxL >= 0);
+    assert(MaxL >= 0);
 
-	//get xy_dependence
-	assert(MaxL <= 19);
+    //get xy_dependence
+    assert(MaxL <= 19);
 
-	double Am[20];
-	double Bm[20];
+    double Am[20];
+    double Bm[20];
 
 //	ZEROS(Am, 20);
 //	ZEROS(Bm, 20);
 
-	double x2, x3, x4, x5;
-	double y2, y3, y4, y5;
-
-	x2 = x * x;
-	x3 = x2 * x;
-	x4 = x3 * x;
-	x5 = x4 * x;
-
-	y2 = y * y;
-	y3 = y2 * y;
-	y4 = y3 * y;
-	y5 = y4 * y;
-
-	//x-y dependence
-	//Am
-	//Bm
-	for(int im = 0; im < MaxL+1; im++)
-	{
-		if(im == 0)
-		{
-			Am[0] = 1.0;
-			Bm[0] = 0.0;
-		}
-		else if(im == 1)
-		{
-			Am[1] = x;
-			Bm[1] = y;
-		}
-		else if(im == 2)
-		{
-			Am[2] = x2- y2;
-			Bm[2] = 2.0 * x * y;
-		}
-		else if(im == 3)
-		{
-			Am[3] = x3 - 3.0 * x * y2;
-			Bm[3] = 3.0 * x2 * y - y3;
-		}
-		else if(im == 4)
-		{
-			Am[4] = x4 - 6.0 * x2 * y2 + y4;
-			Bm[4] = 4.0 * (x3 * y - x * y3);
-		}
-		else if(im == 5)
-		{
-			Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
-			Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
-		}
-		else
-		{
-			for(int ip = 0; ip <= im; ip++)
-			{
-				double aux = Fact(im) / Fact(ip) / Fact(im - ip);
-				Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
-				Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
-			}
-		}
-	}
-
-	//z dependence
-	double zdep[20][20];
+    double x2, x3, x4, x5;
+    double y2, y3, y4, y5;
+
+    x2 = x * x;
+    x3 = x2 * x;
+    x4 = x3 * x;
+    x5 = x4 * x;
+
+    y2 = y * y;
+    y3 = y2 * y;
+    y4 = y3 * y;
+    y5 = y4 * y;
+
+    //x-y dependence
+    //Am
+    //Bm
+    for(int im = 0; im < MaxL+1; im++)
+    {
+        if(im == 0)
+        {
+            Am[0] = 1.0;
+            Bm[0] = 0.0;
+        }
+        else if(im == 1)
+        {
+            Am[1] = x;
+            Bm[1] = y;
+        }
+        else if(im == 2)
+        {
+            Am[2] = x2- y2;
+            Bm[2] = 2.0 * x * y;
+        }
+        else if(im == 3)
+        {
+            Am[3] = x3 - 3.0 * x * y2;
+            Bm[3] = 3.0 * x2 * y - y3;
+        }
+        else if(im == 4)
+        {
+            Am[4] = x4 - 6.0 * x2 * y2 + y4;
+            Bm[4] = 4.0 * (x3 * y - x * y3);
+        }
+        else if(im == 5)
+        {
+            Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
+            Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
+        }
+        else
+        {
+            for(int ip = 0; ip <= im; ip++)
+            {
+                double aux = Fact(im) / Fact(ip) / Fact(im - ip);
+                Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
+                Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
+            }
+        }
+    }
+
+    //z dependence
+    double zdep[20][20];
 
 //	for(int il = 0; il < 20; il++)
 //	{
 //		ZEROS(zdep[il], 20);
 //	}
 
-	double z2 = z * z;
-	double z3 = z2 * z;
-	double z4 = z3 * z;
-	//double z5 = z4 * z;
-
-	double r = sqrt(x*x + y*y + z*z);
-	double r2 = r * r;
-	double r3 = r2 * r;
-	double r4 = r3 * r;
-
-	for(int il = 0; il < MaxL+1; il++)
-	{
-		if(il == 0)
-		{
-			zdep[0][0] = 1.0;
-		}
-		else if(il == 1)
-		{
-			zdep[1][0] = z;
-			zdep[1][1] = 1.0;
-		}
-		else if(il == 2)
-		{
-			zdep[2][0] = 0.5 * (3.0 * z2 - r2);
-			zdep[2][1] = sqrt(3.0) * z;
-			zdep[2][2] = sqrt(3.0) * 0.5;
-		}
-		else if(il == 3)
-		{
-			zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
-			zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
-			zdep[3][2] = 0.5 * sqrt(15.0) * z;
-			zdep[3][3] = 0.25 * sqrt(10.0);
-		}
-		else if(il == 4)
-		{
-			zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
-			zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
-			zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
-			zdep[4][3] = sqrt(70.0) * 0.25 * z;
-			zdep[4][4] = sqrt(35.0) * 0.125;
-		}
-		else if(il == 5)
-		{
-			zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
-			zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
-			zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
-			zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
-			zdep[5][4] = 0.375 * sqrt(35.0) * z;
-			zdep[5][5] = 0.1875 * sqrt(14.0);
-		}
-		else
-		{
-			for(int im = 0; im <= il; im++)
-			{
-				int kmax = static_cast<int>( (il - im) / 2 );
-				for(int ik = 0; ik <= kmax; ik++)
-				{
-					int twok = 2 * ik;
-
-					double gamma = 0.0;
-					double aux0, aux1, aux2, aux3;
-
-					aux0 = pow(-1.0, ik) * pow(2.0, -il);
-					aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
-					aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
-					aux3 = Fact(il - twok) / Fact(il - twok - im);
-
-					gamma = aux0 * aux1 * aux2 * aux3;
-
-					assert(il - twok - im >= 0);
-					zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
-				}
-
-				if(im >= 1)
-				{
-					zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-				}
-			}
-		}
-	}
-
-	//calc
-	int ic = 0;
-	for(int il = 0; il <= MaxL; il++)
-	{
-		double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
-
-		//m=0
-		rly[ic] = Am[0] * zdep[il][0] * fac;
-
-		ic++;
-
-		//m ! = 0
-		for(int im = 1; im <= il; im++)
-		{
-			//m>0
-			rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac;
-
-			ic++;
-
-			//m<0
-			rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac;
-
-			ic++;
-		}
-	}
+    double z2 = z * z;
+    double z3 = z2 * z;
+    double z4 = z3 * z;
+    //double z5 = z4 * z;
+
+    double r = sqrt(x*x + y*y + z*z);
+    double r2 = r * r;
+    double r3 = r2 * r;
+    double r4 = r3 * r;
+
+    for(int il = 0; il < MaxL+1; il++)
+    {
+        if(il == 0)
+        {
+            zdep[0][0] = 1.0;
+        }
+        else if(il == 1)
+        {
+            zdep[1][0] = z;
+            zdep[1][1] = 1.0;
+        }
+        else if(il == 2)
+        {
+            zdep[2][0] = 0.5 * (3.0 * z2 - r2);
+            zdep[2][1] = sqrt(3.0) * z;
+            zdep[2][2] = sqrt(3.0) * 0.5;
+        }
+        else if(il == 3)
+        {
+            zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
+            zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
+            zdep[3][2] = 0.5 * sqrt(15.0) * z;
+            zdep[3][3] = 0.25 * sqrt(10.0);
+        }
+        else if(il == 4)
+        {
+            zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
+            zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
+            zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
+            zdep[4][3] = sqrt(70.0) * 0.25 * z;
+            zdep[4][4] = sqrt(35.0) * 0.125;
+        }
+        else if(il == 5)
+        {
+            zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
+            zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
+            zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
+            zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
+            zdep[5][4] = 0.375 * sqrt(35.0) * z;
+            zdep[5][5] = 0.1875 * sqrt(14.0);
+        }
+        else
+        {
+            for(int im = 0; im <= il; im++)
+            {
+                int kmax = static_cast<int>( (il - im) / 2 );
+                for(int ik = 0; ik <= kmax; ik++)
+                {
+                    int twok = 2 * ik;
+
+                    double gamma = 0.0;
+                    double aux0, aux1, aux2, aux3;
+
+                    aux0 = pow(-1.0, ik) * pow(2.0, -il);
+                    aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
+                    aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
+                    aux3 = Fact(il - twok) / Fact(il - twok - im);
+
+                    gamma = aux0 * aux1 * aux2 * aux3;
+
+                    assert(il - twok - im >= 0);
+                    zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
+                }
+
+                if(im >= 1)
+                {
+                    zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+                }
+            }
+        }
+    }
+
+    //calc
+    int ic = 0;
+    for(int il = 0; il <= MaxL; il++)
+    {
+        double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
+
+        //m=0
+        rly[ic] = Am[0] * zdep[il][0] * fac;
+
+        ic++;
+
+        //m ! = 0
+        for(int im = 1; im <= il; im++)
+        {
+            //m>0
+            rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac;
+
+            ic++;
+
+            //m<0
+            rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac;
+
+            ic++;
+        }
+    }
 
 //	ModuleBase::timer::end("Ylm", "rlylm");
-	return;
+    return;
 }
 
 //return ylm, not rlylm
 void Ylm::sph_harm
 (
- 	const int Lmax, //max momentum of l
- 	const double xdr,
-	const double ydr,
-	const double zdr,
-	std::vector<double> &rly
+    const int Lmax, //max momentum of l
+    const double xdr,
+    const double ydr,
+    const double zdr,
+    std::vector<double> &rly
 )
 {
-	rly.resize( (Lmax+1)*(Lmax+1) );
-
-	//begin calculation
-	/***************************
-			 L = 0
-	***************************/
-	rly[0] = ylmcoef[0]; //l=0, m=0
-	if (Lmax == 0) return;
-
-	/***************************
-			 L = 1
-	***************************/
-	rly[1] = ylmcoef[1]*zdr; //l=1, m=0
-	rly[2] = -ylmcoef[1]*xdr; //l=1, m=1
-	rly[3] = -ylmcoef[1]*ydr; //l=1, m=-1
-	if (Lmax == 1) return;
-
-	/***************************
-			 L = 2
-	***************************/
-	rly[4] = ylmcoef[2]*zdr*rly[1]-ylmcoef[3]*rly[0];//l=2, m=0
-
-	double tmp0 = ylmcoef[4]*zdr;
-	rly[5] = tmp0*rly[2];//l=2,m=1
-	rly[6] = tmp0*rly[3];//l=2,m=-1
-
-	double tmp2 = ylmcoef[4]*xdr;
-	rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0] - tmp2*rly[2];//l=2,m=2
-	rly[8] = -tmp2*rly[3];
+    rly.resize( (Lmax+1)*(Lmax+1) );
+
+    //begin calculation
+    /***************************
+             L = 0
+    ***************************/
+    rly[0] = ylmcoef[0]; //l=0, m=0
+    if (Lmax == 0) return;
+
+    /***************************
+             L = 1
+    ***************************/
+    rly[1] = ylmcoef[1]*zdr; //l=1, m=0
+    rly[2] = -ylmcoef[1]*xdr; //l=1, m=1
+    rly[3] = -ylmcoef[1]*ydr; //l=1, m=-1
+    if (Lmax == 1) return;
+
+    /***************************
+             L = 2
+    ***************************/
+    rly[4] = ylmcoef[2]*zdr*rly[1]-ylmcoef[3]*rly[0];//l=2, m=0
+
+    double tmp0 = ylmcoef[4]*zdr;
+    rly[5] = tmp0*rly[2];//l=2,m=1
+    rly[6] = tmp0*rly[3];//l=2,m=-1
+
+    double tmp2 = ylmcoef[4]*xdr;
+    rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0] - tmp2*rly[2];//l=2,m=2
+    rly[8] = -tmp2*rly[3];
 //	rly[8] = tmp1+tmp2*rly[3];//l=2,m=-2
-	if (Lmax == 2) return;
-
-	/***************************
-			 L = 3
-	***************************/
-	rly[9] = ylmcoef[7]*zdr*rly[4]-ylmcoef[8]*rly[1]; //l=3, m=0
-
-	double tmp3 = ylmcoef[9]*zdr;
-	rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2];//l=3,m=1
-	rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3];//l=3,m=-1
-
-	double tmp4 = ylmcoef[11]*zdr;
-	rly[12] = tmp4*rly[7];//l=3,m=2
-	rly[13] = tmp4*rly[8];//l=3,m=-2
-
-	double tmp5 = ylmcoef[14]*xdr;
-	rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]-tmp5*rly[7];//l=3,m=3
-	rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]-tmp5*rly[8];//l=3,m=-3
-	if (Lmax == 3) return;
-
-	/***************************
-			 L = 4
-	***************************/
-	rly[16] = ylmcoef[15]*zdr*rly[9]-ylmcoef[16]*rly[4];//l=4,m=0
-
-	double tmp6 = ylmcoef[17]*zdr;
-	rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5];//l=4,m=1
-	rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6];//l=4,m=-1
-
-	double tmp7 = ylmcoef[19]*zdr;
-	rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7];//l=4,m=2
-	rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8];//l=4,m=-2
-
-	double tmp8 = 3.0*zdr;
-	rly[21] = tmp8*rly[14];//l=4,m=3
-	rly[22] = tmp8*rly[15];//l=4,m=-3
-
-	double tmp9 = ylmcoef[23]*xdr;
-	rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]-tmp9*rly[14];//l=4,m=4
-	rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]-tmp9*rly[15];//l=4,m=-4
-	if (Lmax == 4) return;
-
-	/***************************
-			 L = 5
-	***************************/
-	rly[25] = ylmcoef[24]*zdr*rly[16]-ylmcoef[25]*rly[9];//l=5,m=0
-
-	double tmp10 = ylmcoef[26]*zdr;
-	rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10];//l=5,m=1
-	rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11];//l=5,m=-1
-
-	double tmp11 = ylmcoef[28]*zdr;
-	rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12];//l=5,m=2
-	rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13];//l=5,m=-2
-
-	double tmp12 = ylmcoef[30]*zdr;
-	rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14];//l=5,m=3
-	rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15];//l=5,m=-3
-
-	double tmp13 = ylmcoef[32]*zdr;
-	rly[32] = tmp13*rly[23];//l=5,m=4
-	rly[33] = tmp13*rly[24];//l=5,m=-4
-
-	double tmp14 = ylmcoef[35]*xdr;
-	rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]-tmp14*rly[23];//l=5,m=5
-	rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]-tmp14*rly[24];//l=5,m=-5
-	if (Lmax == 5) return;
-
-	//if Lmax > 5
-	for (int il = 6; il <= Lmax; il++)
-	{
-		int istart = il*il;
-		int istart1 = (il-1)*(il-1);
-		int istart2 = (il-2)*(il-2);
-
-		double fac2 = sqrt(4.0*istart-1.0);
-		double fac4 = sqrt(4.0*istart1-1.0);
-
-		for (int im = 0; im < 2*il-1; im++)
-		{
-			int imm = (im+1)/2;
+    if (Lmax == 2) return;
+
+    /***************************
+             L = 3
+    ***************************/
+    rly[9] = ylmcoef[7]*zdr*rly[4]-ylmcoef[8]*rly[1]; //l=3, m=0
+
+    double tmp3 = ylmcoef[9]*zdr;
+    rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2];//l=3,m=1
+    rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3];//l=3,m=-1
+
+    double tmp4 = ylmcoef[11]*zdr;
+    rly[12] = tmp4*rly[7];//l=3,m=2
+    rly[13] = tmp4*rly[8];//l=3,m=-2
+
+    double tmp5 = ylmcoef[14]*xdr;
+    rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]-tmp5*rly[7];//l=3,m=3
+    rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]-tmp5*rly[8];//l=3,m=-3
+    if (Lmax == 3) return;
+
+    /***************************
+             L = 4
+    ***************************/
+    rly[16] = ylmcoef[15]*zdr*rly[9]-ylmcoef[16]*rly[4];//l=4,m=0
+
+    double tmp6 = ylmcoef[17]*zdr;
+    rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5];//l=4,m=1
+    rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6];//l=4,m=-1
+
+    double tmp7 = ylmcoef[19]*zdr;
+    rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7];//l=4,m=2
+    rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8];//l=4,m=-2
+
+    double tmp8 = 3.0*zdr;
+    rly[21] = tmp8*rly[14];//l=4,m=3
+    rly[22] = tmp8*rly[15];//l=4,m=-3
+
+    double tmp9 = ylmcoef[23]*xdr;
+    rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]-tmp9*rly[14];//l=4,m=4
+    rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]-tmp9*rly[15];//l=4,m=-4
+    if (Lmax == 4) return;
+
+    /***************************
+             L = 5
+    ***************************/
+    rly[25] = ylmcoef[24]*zdr*rly[16]-ylmcoef[25]*rly[9];//l=5,m=0
+
+    double tmp10 = ylmcoef[26]*zdr;
+    rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10];//l=5,m=1
+    rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11];//l=5,m=-1
+
+    double tmp11 = ylmcoef[28]*zdr;
+    rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12];//l=5,m=2
+    rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13];//l=5,m=-2
+
+    double tmp12 = ylmcoef[30]*zdr;
+    rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14];//l=5,m=3
+    rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15];//l=5,m=-3
+
+    double tmp13 = ylmcoef[32]*zdr;
+    rly[32] = tmp13*rly[23];//l=5,m=4
+    rly[33] = tmp13*rly[24];//l=5,m=-4
+
+    double tmp14 = ylmcoef[35]*xdr;
+    rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]-tmp14*rly[23];//l=5,m=5
+    rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]-tmp14*rly[24];//l=5,m=-5
+    if (Lmax == 5) return;
+
+    //if Lmax > 5
+    for (int il = 6; il <= Lmax; il++)
+    {
+        int istart = il*il;
+        int istart1 = (il-1)*(il-1);
+        int istart2 = (il-2)*(il-2);
+
+        double fac2 = sqrt(4.0*istart-1.0);
+        double fac4 = sqrt(4.0*istart1-1.0);
+
+        for (int im = 0; im < 2*il-1; im++)
+        {
+            int imm = (im+1)/2;
 //			if (im % 2 == 0) imm *= -1;
 
-			rly[istart+im] = fac2/sqrt((double)istart-imm*imm)*
-								(zdr*rly[istart1+im] - sqrt((double)istart1-imm*imm)/fac4*rly[istart2+im]);
-		}
+            rly[istart+im] = fac2/sqrt((double)istart-imm*imm)*
+                                (zdr*rly[istart1+im] - sqrt((double)istart1-imm*imm)/fac4*rly[istart2+im]);
+        }
 
-		double bl1 = sqrt(2.0*il/(2.0*il+1.0));
-		double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
-		double bl3 = sqrt(2.0)/fac2;
+        double bl1 = sqrt(2.0*il/(2.0*il+1.0));
+        double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
+        double bl3 = sqrt(2.0)/fac2;
 
-		rly[istart+2*il-1] = (bl3*rly[istart+2*il-5]-bl2*rly[istart2+2*il-5]-2.0*xdr*rly[istart1+2*il-3]) / bl1;
-		rly[istart+2*il] = (bl3*rly[istart+2*il-4]-bl2*rly[istart2+2*il-4]-2.0*xdr*rly[istart1+2*il-2]) / bl1;
-	}
+        rly[istart+2*il-1] = (bl3*rly[istart+2*il-5]-bl2*rly[istart2+2*il-5]-2.0*xdr*rly[istart1+2*il-3]) / bl1;
+        rly[istart+2*il] = (bl3*rly[istart+2*il-4]-bl2*rly[istart2+2*il-4]-2.0*xdr*rly[istart1+2*il-2]) / bl1;
+    }
 
 
-	return;
+    return;
 }
 
 // Peize Lin change rly 2016-08-26
 void Ylm::rl_sph_harm
 (
- 	const int Lmax, //max momentum of L
- 	const double x,
-	const double y,
-	const double z,
-	std::vector<double>& rly
+    const int Lmax, //max momentum of L
+    const double x,
+    const double y,
+    const double z,
+    std::vector<double>& rly
 )
 {
-	rly.resize( (Lmax+1)*(Lmax+1) );
-
-	double radius2 = x*x+y*y+z*z;
-
-	//begin calculation
-	/***************************
-			 L = 0
-	***************************/
-	rly[0] = ylmcoef[0]; //l=0, m=0
-	if (Lmax == 0) return;
-
-	/***************************
-			 L = 1
-	***************************/
-	rly[1] = ylmcoef[1]*z; //l=1, m=0
-	rly[2] = -ylmcoef[1]*x; //l=1, m=1
-	rly[3] = -ylmcoef[1]*y; //l=1, m=-1
-	if (Lmax == 1) return;
-
-	/***************************
-			 L = 2
-	***************************/
-	rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*radius2;//l=2, m=0
-
-	double tmp0 = ylmcoef[4]*z;
-	rly[5] = tmp0*rly[2];//l=2,m=1
-	rly[6] = tmp0*rly[3];//l=2,m=-1
-
-	double tmp2 = ylmcoef[4]*x;
-	rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*radius2 - tmp2*rly[2];//l=2,m=2
-	rly[8] = -tmp2*rly[3];
+    rly.resize( (Lmax+1)*(Lmax+1) );
+
+    double radius2 = x*x+y*y+z*z;
+
+    //begin calculation
+    /***************************
+             L = 0
+    ***************************/
+    rly[0] = ylmcoef[0]; //l=0, m=0
+    if (Lmax == 0) return;
+
+    /***************************
+             L = 1
+    ***************************/
+    rly[1] = ylmcoef[1]*z; //l=1, m=0
+    rly[2] = -ylmcoef[1]*x; //l=1, m=1
+    rly[3] = -ylmcoef[1]*y; //l=1, m=-1
+    if (Lmax == 1) return;
+
+    /***************************
+             L = 2
+    ***************************/
+    rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*radius2;//l=2, m=0
+
+    double tmp0 = ylmcoef[4]*z;
+    rly[5] = tmp0*rly[2];//l=2,m=1
+    rly[6] = tmp0*rly[3];//l=2,m=-1
+
+    double tmp2 = ylmcoef[4]*x;
+    rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*radius2 - tmp2*rly[2];//l=2,m=2
+    rly[8] = -tmp2*rly[3];
 //	rly[8] = tmp1+tmp2*rly[3];//l=2,m=-2
-	if (Lmax == 2) return;
-
-	/***************************
-			 L = 3
-	***************************/
-	rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*radius2; //l=3, m=0
-
-	double tmp3 = ylmcoef[9]*z;
-	rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*radius2;//l=3,m=1
-	rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*radius2;//l=3,m=-1
-
-	double tmp4 = ylmcoef[11]*z;
-	rly[12] = tmp4*rly[7];//l=3,m=2
-	rly[13] = tmp4*rly[8];//l=3,m=-2
-
-	double tmp5 = ylmcoef[14]*x;
-	rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*radius2-tmp5*rly[7];//l=3,m=3
-	rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*radius2-tmp5*rly[8];//l=3,m=-3
-	if (Lmax == 3) return;
-
-	/***************************
-			 L = 4
-	***************************/
-	rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*radius2;//l=4,m=0
-
-	double tmp6 = ylmcoef[17]*z;
-	rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*radius2;//l=4,m=1
-	rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*radius2;//l=4,m=-1
-
-	double tmp7 = ylmcoef[19]*z;
-	rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*radius2;//l=4,m=2
-	rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*radius2;//l=4,m=-2
-
-	double tmp8 = 3.0*z;
-	rly[21] = tmp8*rly[14];//l=4,m=3
-	rly[22] = tmp8*rly[15];//l=4,m=-3
-
-	double tmp9 = ylmcoef[23]*x;
-	rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*radius2-tmp9*rly[14];//l=4,m=4
-	rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*radius2-tmp9*rly[15];//l=4,m=-4
-	if (Lmax == 4) return;
-
-	/***************************
-			 L = 5
-	***************************/
-	rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*radius2;//l=5,m=0
-
-	double tmp10 = ylmcoef[26]*z;
-	rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*radius2;//l=5,m=1
-	rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*radius2;//l=5,m=-1
-
-	double tmp11 = ylmcoef[28]*z;
-	rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*radius2;//l=5,m=2
-	rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*radius2;//l=5,m=-2
-
-	double tmp12 = ylmcoef[30]*z;
-	rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*radius2;//l=5,m=3
-	rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*radius2;//l=5,m=-3
-
-	double tmp13 = ylmcoef[32]*z;
-	rly[32] = tmp13*rly[23];//l=5,m=4
-	rly[33] = tmp13*rly[24];//l=5,m=-4
-
-	double tmp14 = ylmcoef[35]*x;
-	rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*radius2-tmp14*rly[23];//l=5,m=5
-	rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*radius2-tmp14*rly[24];//l=5,m=-5
-	if (Lmax == 5) return;
-
-	//if Lmax > 5
-	for (int il = 6; il <= Lmax; il++)
-	{
-		int istart = il*il;
-		int istart1 = (il-1)*(il-1);
-		int istart2 = (il-2)*(il-2);
-
-		double fac2 = sqrt(4.0*istart-1);
-		double fac4 = sqrt(4.0*istart1-1);
-
-		for (int im = 0; im < 2*il-1; im++)
-		{
-			int imm = (im+1)/2;
+    if (Lmax == 2) return;
+
+    /***************************
+             L = 3
+    ***************************/
+    rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*radius2; //l=3, m=0
+
+    double tmp3 = ylmcoef[9]*z;
+    rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*radius2;//l=3,m=1
+    rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*radius2;//l=3,m=-1
+
+    double tmp4 = ylmcoef[11]*z;
+    rly[12] = tmp4*rly[7];//l=3,m=2
+    rly[13] = tmp4*rly[8];//l=3,m=-2
+
+    double tmp5 = ylmcoef[14]*x;
+    rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*radius2-tmp5*rly[7];//l=3,m=3
+    rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*radius2-tmp5*rly[8];//l=3,m=-3
+    if (Lmax == 3) return;
+
+    /***************************
+             L = 4
+    ***************************/
+    rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*radius2;//l=4,m=0
+
+    double tmp6 = ylmcoef[17]*z;
+    rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*radius2;//l=4,m=1
+    rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*radius2;//l=4,m=-1
+
+    double tmp7 = ylmcoef[19]*z;
+    rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*radius2;//l=4,m=2
+    rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*radius2;//l=4,m=-2
+
+    double tmp8 = 3.0*z;
+    rly[21] = tmp8*rly[14];//l=4,m=3
+    rly[22] = tmp8*rly[15];//l=4,m=-3
+
+    double tmp9 = ylmcoef[23]*x;
+    rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*radius2-tmp9*rly[14];//l=4,m=4
+    rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*radius2-tmp9*rly[15];//l=4,m=-4
+    if (Lmax == 4) return;
+
+    /***************************
+             L = 5
+    ***************************/
+    rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*radius2;//l=5,m=0
+
+    double tmp10 = ylmcoef[26]*z;
+    rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*radius2;//l=5,m=1
+    rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*radius2;//l=5,m=-1
+
+    double tmp11 = ylmcoef[28]*z;
+    rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*radius2;//l=5,m=2
+    rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*radius2;//l=5,m=-2
+
+    double tmp12 = ylmcoef[30]*z;
+    rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*radius2;//l=5,m=3
+    rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*radius2;//l=5,m=-3
+
+    double tmp13 = ylmcoef[32]*z;
+    rly[32] = tmp13*rly[23];//l=5,m=4
+    rly[33] = tmp13*rly[24];//l=5,m=-4
+
+    double tmp14 = ylmcoef[35]*x;
+    rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*radius2-tmp14*rly[23];//l=5,m=5
+    rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*radius2-tmp14*rly[24];//l=5,m=-5
+    if (Lmax == 5) return;
+
+    //if Lmax > 5
+    for (int il = 6; il <= Lmax; il++)
+    {
+        int istart = il*il;
+        int istart1 = (il-1)*(il-1);
+        int istart2 = (il-2)*(il-2);
+
+        double fac2 = sqrt(4.0*istart-1);
+        double fac4 = sqrt(4.0*istart1-1);
+
+        for (int im = 0; im < 2*il-1; im++)
+        {
+            int imm = (im+1)/2;
 //			if (im % 2 == 0) imm *= -1;
 
-			rly[istart+im] = fac2/sqrt((double)istart-imm*imm)*
-								(z*rly[istart1+im] - sqrt((double)istart1-imm*imm)/fac4*rly[istart2+im]*radius2);
-		}
+            rly[istart+im] = fac2/sqrt((double)istart-imm*imm)*
+                                (z*rly[istart1+im] - sqrt((double)istart1-imm*imm)/fac4*rly[istart2+im]*radius2);
+        }
 
-		double bl1 = sqrt(2.0*il/(2.0*il+1.0));
-		double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
-		double bl3 = sqrt(2.0)/fac2;
+        double bl1 = sqrt(2.0*il/(2.0*il+1.0));
+        double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
+        double bl3 = sqrt(2.0)/fac2;
 
-		rly[istart+2*il-1] = (bl3*rly[istart+2*il-5]-bl2*rly[istart2+2*il-5]*radius2-2.0*x*rly[istart1+2*il-3]) / bl1;
-		rly[istart+2*il] = (bl3*rly[istart+2*il-4]-bl2*rly[istart2+2*il-4]*radius2-2.0*x*rly[istart1+2*il-2]) / bl1;
-	}
+        rly[istart+2*il-1] = (bl3*rly[istart+2*il-5]-bl2*rly[istart2+2*il-5]*radius2-2.0*x*rly[istart1+2*il-3]) / bl1;
+        rly[istart+2*il] = (bl3*rly[istart+2*il-4]-bl2*rly[istart2+2*il-4]*radius2-2.0*x*rly[istart1+2*il-2]) / bl1;
+    }
 
-	return;
+    return;
 }
 
 void Ylm::grad_rl_sph_harm
 (
- 	const int Lmax, //max momentum of L
- 	const double x,
-	const double y,
-	const double z,
-	double* rly,
-	double* grly_flat
+    const int Lmax, //max momentum of L
+    const double x,
+    const double y,
+    const double z,
+    double* rly,
+    double* grly_flat
 )
 {
-	// Alias the flat buffer as a pointer-to-array-of-3-doubles so the body
-	// below can continue to use the natural grly[lm][xyz] indexing without
-	// any performance penalty — the memory layout is unchanged.
-	double (*grly)[3] = reinterpret_cast<double(*)[3]>(grly_flat);
-	double radius2 = x*x+y*y+z*z;
-	double tx = 2.0*x;
-	double ty = 2.0*y;
-	double tz = 2.0*z;
-
-	//begin calculation
-	/***************************
-			 L = 0
-	***************************/
-	rly[0] = ylmcoef[0]; //l=0, m=0
-	grly[0][0] = grly[0][1] = grly[0][2] = 0.0;
-	if (Lmax == 0) return;
-
-	/***************************
-			 L = 1
-	***************************/
-	rly[1] = ylmcoef[1]*z; //l=1, m=0
-	grly[1][0] = grly[1][1] = 0.0;
-	grly[1][2] = ylmcoef[1];
-
-	rly[2] = -ylmcoef[1]*x; //l=1, m=1
-	grly[2][1] = grly[2][2] = 0.0;
-	grly[2][0] = -ylmcoef[1];
-
-	rly[3] = -ylmcoef[1]*y; //l=1, m=-1
-	grly[3][0] = grly[3][2] = 0.0;
-	grly[3][1] = -ylmcoef[1];
-
-	if (Lmax == 1) return;
-
-	/***************************
-			 L = 2
-	***************************/
-	rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*radius2;//l=2, m=0
-	grly[4][0] = ylmcoef[2]*z*grly[1][0]-ylmcoef[3]*(grly[0][0]*radius2+rly[0]*tx);//l=2, m=0
-	grly[4][1] = ylmcoef[2]*z*grly[1][1]-ylmcoef[3]*(grly[0][1]*radius2+rly[0]*ty);//l=2, m=0
-	grly[4][2] = ylmcoef[2]*(z*grly[1][2]+rly[1])-ylmcoef[3]*(grly[0][2]*radius2+rly[0]*tz);//l=2, m=0
-
-
-	double tmp0 = ylmcoef[4]*z;
-	rly[5] = tmp0*rly[2];//l=2,m=1
-	grly[5][0] = tmp0*grly[2][0];
-	grly[5][1] = tmp0*grly[2][1];
-	grly[5][2] = ylmcoef[4]*(rly[2]+z*grly[2][2]);
-
-	rly[6] = tmp0*rly[3];//l=2,m=-1
-	grly[6][0] = tmp0*grly[3][0];
-	grly[6][1] = tmp0*grly[3][1];
-	grly[6][2] = ylmcoef[4]*(rly[3]+z*grly[3][2]);
-
-	double tmp2 = ylmcoef[4]*x;
-	rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*radius2 - tmp2*rly[2];//l=2,m=2
-	grly[7][0] = ylmcoef[5]*grly[4][0]-ylmcoef[6]*(rly[0]*tx+grly[0][0]*radius2)-ylmcoef[4]*(x*grly[2][0]+rly[2]);
+    // Alias the flat buffer as a pointer-to-array-of-3-doubles so the body
+    // below can continue to use the natural grly[lm][xyz] indexing without
+    // any performance penalty — the memory layout is unchanged.
+    double (*grly)[3] = reinterpret_cast<double(*)[3]>(grly_flat);
+    double radius2 = x*x+y*y+z*z;
+    double tx = 2.0*x;
+    double ty = 2.0*y;
+    double tz = 2.0*z;
+
+    //begin calculation
+    /***************************
+             L = 0
+    ***************************/
+    rly[0] = ylmcoef[0]; //l=0, m=0
+    grly[0][0] = grly[0][1] = grly[0][2] = 0.0;
+    if (Lmax == 0) return;
+
+    /***************************
+             L = 1
+    ***************************/
+    rly[1] = ylmcoef[1]*z; //l=1, m=0
+    grly[1][0] = grly[1][1] = 0.0;
+    grly[1][2] = ylmcoef[1];
+
+    rly[2] = -ylmcoef[1]*x; //l=1, m=1
+    grly[2][1] = grly[2][2] = 0.0;
+    grly[2][0] = -ylmcoef[1];
+
+    rly[3] = -ylmcoef[1]*y; //l=1, m=-1
+    grly[3][0] = grly[3][2] = 0.0;
+    grly[3][1] = -ylmcoef[1];
+
+    if (Lmax == 1) return;
+
+    /***************************
+             L = 2
+    ***************************/
+    rly[4] = ylmcoef[2]*z*rly[1]-ylmcoef[3]*rly[0]*radius2;//l=2, m=0
+    grly[4][0] = ylmcoef[2]*z*grly[1][0]-ylmcoef[3]*(grly[0][0]*radius2+rly[0]*tx);//l=2, m=0
+    grly[4][1] = ylmcoef[2]*z*grly[1][1]-ylmcoef[3]*(grly[0][1]*radius2+rly[0]*ty);//l=2, m=0
+    grly[4][2] = ylmcoef[2]*(z*grly[1][2]+rly[1])-ylmcoef[3]*(grly[0][2]*radius2+rly[0]*tz);//l=2, m=0
+
+
+    double tmp0 = ylmcoef[4]*z;
+    rly[5] = tmp0*rly[2];//l=2,m=1
+    grly[5][0] = tmp0*grly[2][0];
+    grly[5][1] = tmp0*grly[2][1];
+    grly[5][2] = ylmcoef[4]*(rly[2]+z*grly[2][2]);
+
+    rly[6] = tmp0*rly[3];//l=2,m=-1
+    grly[6][0] = tmp0*grly[3][0];
+    grly[6][1] = tmp0*grly[3][1];
+    grly[6][2] = ylmcoef[4]*(rly[3]+z*grly[3][2]);
+
+    double tmp2 = ylmcoef[4]*x;
+    rly[7]= ylmcoef[5]*rly[4]-ylmcoef[6]*rly[0]*radius2 - tmp2*rly[2];//l=2,m=2
+    grly[7][0] = ylmcoef[5]*grly[4][0]-ylmcoef[6]*(rly[0]*tx+grly[0][0]*radius2)-ylmcoef[4]*(x*grly[2][0]+rly[2]);
 
 //	std::cout << "\np1 = "<< ylmcoef[5]*grly[4][0] << " p2 = " << -ylmcoef[6]*rly[0]*tx
 //						<< " p3 = " << -ylmcoef[4]*x*grly[2][0] << " p4 = " << -ylmcoef[4]*rly[2] << std::endl;
 
-	grly[7][1] = ylmcoef[5]*grly[4][1]-ylmcoef[6]*(rly[0]*ty+grly[0][1]*radius2)-tmp2*grly[2][1];
-	grly[7][2] = ylmcoef[5]*grly[4][2]-ylmcoef[6]*(rly[0]*tz+grly[0][2]*radius2)-tmp2*grly[2][2];
+    grly[7][1] = ylmcoef[5]*grly[4][1]-ylmcoef[6]*(rly[0]*ty+grly[0][1]*radius2)-tmp2*grly[2][1];
+    grly[7][2] = ylmcoef[5]*grly[4][2]-ylmcoef[6]*(rly[0]*tz+grly[0][2]*radius2)-tmp2*grly[2][2];
 
-	rly[8] = -tmp2*rly[3];
-	grly[8][0] = -ylmcoef[4]*(rly[3]+x*grly[3][0]);
-	grly[8][1] = -tmp2*grly[3][1];
-	grly[8][2] = -tmp2*grly[3][2];
+    rly[8] = -tmp2*rly[3];
+    grly[8][0] = -ylmcoef[4]*(rly[3]+x*grly[3][0]);
+    grly[8][1] = -tmp2*grly[3][1];
+    grly[8][2] = -tmp2*grly[3][2];
 //	rly[8] = tmp1+tmp2*rly[3];//l=2,m=-2
-	if (Lmax == 2) return;
-
-	/***************************
-			 L = 3
-	***************************/
-	rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*radius2; //l=3, m=0
-	grly[9][0] = ylmcoef[7]*z*grly[4][0]-ylmcoef[8]*(rly[1]*tx+grly[1][0]*radius2);
-	grly[9][1] = ylmcoef[7]*z*grly[4][1]-ylmcoef[8]*(rly[1]*ty+grly[1][1]*radius2);
-	grly[9][2] = ylmcoef[7]*(rly[4]+z*grly[4][2])-ylmcoef[8]*(rly[1]*tz+grly[1][2]*radius2);
-
-	double tmp3 = ylmcoef[9]*z;
-	rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*radius2;//l=3,m=1
-	grly[10][0] = tmp3*grly[5][0]-ylmcoef[10]*(grly[2][0]*radius2+rly[2]*tx);
-	grly[10][1] = tmp3*grly[5][1]-ylmcoef[10]*(grly[2][1]*radius2+rly[2]*ty);
-	grly[10][2] = ylmcoef[9]*(z*grly[5][2]+rly[5])-ylmcoef[10]*(grly[2][2]*radius2+rly[2]*tz);
-
-	rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*radius2;//l=3,m=-1
-	grly[11][0] = tmp3*grly[6][0]-ylmcoef[10]*(grly[3][0]*radius2+rly[3]*tx);
-	grly[11][1] = tmp3*grly[6][1]-ylmcoef[10]*(grly[3][1]*radius2+rly[3]*ty);
-	grly[11][2] = ylmcoef[9]*(z*grly[6][2]+rly[6])-ylmcoef[10]*(grly[3][2]*radius2+rly[3]*tz);
-
-	double tmp4 = ylmcoef[11]*z;
-	rly[12] = tmp4*rly[7];//l=3,m=2
-	grly[12][0] = tmp4*grly[7][0];
-	grly[12][1] = tmp4*grly[7][1];
-	grly[12][2] = ylmcoef[11]*(z*grly[7][2]+rly[7]);
-
-	rly[13] = tmp4*rly[8];//l=3,m=-2
-	grly[13][0] = tmp4*grly[8][0];
-	grly[13][1] = tmp4*grly[8][1];
-	grly[13][2] = ylmcoef[11]*(z*grly[8][2]+rly[8]);
-
-	double tmp5 = ylmcoef[14]*x;
-	rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*radius2-tmp5*rly[7];//l=3,m=3
-	grly[14][0] = ylmcoef[12]*grly[10][0]-ylmcoef[13]*(rly[2]*tx+grly[2][0]*radius2)-ylmcoef[14]*(rly[7]+x*grly[7][0]);
-	grly[14][1] = ylmcoef[12]*grly[10][1]-ylmcoef[13]*(rly[2]*ty+grly[2][1]*radius2)-tmp5*grly[7][1];
-	grly[14][2] = ylmcoef[12]*grly[10][2]-ylmcoef[13]*(rly[2]*tz+grly[2][2]*radius2)-tmp5*grly[7][2];
-
-	rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*radius2-tmp5*rly[8];//l=3,m=-3
-	grly[15][0] = ylmcoef[12]*grly[11][0]-ylmcoef[13]*(rly[3]*tx+grly[3][0]*radius2)-ylmcoef[14]*(rly[8]+x*grly[8][0]);
-	grly[15][1] = ylmcoef[12]*grly[11][1]-ylmcoef[13]*(rly[3]*ty+grly[3][1]*radius2)-tmp5*grly[8][1];
-	grly[15][2] = ylmcoef[12]*grly[11][2]-ylmcoef[13]*(rly[3]*tz+grly[3][2]*radius2)-tmp5*grly[8][2];
-	if (Lmax == 3) return;
-
-	/***************************
-			 L = 4
-	***************************/
-	rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*radius2;//l=4,m=0
-	grly[16][0] = ylmcoef[15]*z*grly[9][0]-ylmcoef[16]*(rly[4]*tx+grly[4][0]*radius2);
-	grly[16][1] = ylmcoef[15]*z*grly[9][1]-ylmcoef[16]*(rly[4]*ty+grly[4][1]*radius2);
-	grly[16][2] = ylmcoef[15]*(z*grly[9][2]+rly[9])-ylmcoef[16]*(rly[4]*tz+grly[4][2]*radius2);
-
-	double tmp6 = ylmcoef[17]*z;
-	rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*radius2;//l=4,m=1
-	grly[17][0] = tmp6*grly[10][0]-ylmcoef[18]*(rly[5]*tx+grly[5][0]*radius2);
-	grly[17][1] = tmp6*grly[10][1]-ylmcoef[18]*(rly[5]*ty+grly[5][1]*radius2);
-	grly[17][2] = ylmcoef[17]*(z*grly[10][2]+rly[10])-ylmcoef[18]*(rly[5]*tz+grly[5][2]*radius2);
-
-	rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*radius2;//l=4,m=-1
-	grly[18][0] = tmp6*grly[11][0]-ylmcoef[18]*(rly[6]*tx+grly[6][0]*radius2);
-	grly[18][1] = tmp6*grly[11][1]-ylmcoef[18]*(rly[6]*ty+grly[6][1]*radius2);
-	grly[18][2] = ylmcoef[17]*(z*grly[11][2]+rly[11])-ylmcoef[18]*(rly[6]*tz+grly[6][2]*radius2);
-
-	double tmp7 = ylmcoef[19]*z;
-	rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*radius2;//l=4,m=2
-	grly[19][0] = tmp7*grly[12][0]-ylmcoef[20]*(rly[7]*tx+grly[7][0]*radius2);
-	grly[19][1] = tmp7*grly[12][1]-ylmcoef[20]*(rly[7]*ty+grly[7][1]*radius2);
-	grly[19][2] = ylmcoef[19]*(z*grly[12][2]+rly[12])-ylmcoef[20]*(rly[7]*tz+grly[7][2]*radius2);
-
-	rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*radius2;//l=4,m=-2
-	grly[20][0] = tmp7*grly[13][0]-ylmcoef[20]*(rly[8]*tx+grly[8][0]*radius2);
-	grly[20][1] = tmp7*grly[13][1]-ylmcoef[20]*(rly[8]*ty+grly[8][1]*radius2);
-	grly[20][2] = ylmcoef[19]*(z*grly[13][2]+rly[13])-ylmcoef[20]*(rly[8]*tz+grly[8][2]*radius2);
-
-	double tmp8 = 3.0*z;
-	rly[21] = tmp8*rly[14];//l=4,m=3
-	grly[21][0] = tmp8*grly[14][0];
-	grly[21][1] = tmp8*grly[14][1];
-	grly[21][2] = 3.0*(z*grly[14][2]+rly[14]);
-
-
-	rly[22] = tmp8*rly[15];//l=4,m=-3
-	grly[22][0] = tmp8*grly[15][0];
-	grly[22][1] = tmp8*grly[15][1];
-	grly[22][2] = 3.0*(z*grly[15][2]+rly[15]);
-
-	double tmp9 = ylmcoef[23]*x;
-	rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*radius2-tmp9*rly[14];//l=4,m=4
-	grly[23][0] = ylmcoef[21]*grly[19][0]-ylmcoef[22]*(rly[7]*tx+grly[7][0]*radius2)-ylmcoef[23]*(x*grly[14][0]+rly[14]);
-	grly[23][1] = ylmcoef[21]*grly[19][1]-ylmcoef[22]*(rly[7]*ty+grly[7][1]*radius2)-tmp9*grly[14][1];
-	grly[23][2] = ylmcoef[21]*grly[19][2]-ylmcoef[22]*(rly[7]*tz+grly[7][2]*radius2)-tmp9*grly[14][2];
-
-	rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*radius2-tmp9*rly[15];//l=4,m=-4
-	grly[24][0] = ylmcoef[21]*grly[20][0]-ylmcoef[22]*(rly[8]*tx+grly[8][0]*radius2)-ylmcoef[23]*(x*grly[15][0]+rly[15]);
-	grly[24][1] = ylmcoef[21]*grly[20][1]-ylmcoef[22]*(rly[8]*ty+grly[8][1]*radius2)-tmp9*grly[15][1];
-	grly[24][2] = ylmcoef[21]*grly[20][2]-ylmcoef[22]*(rly[8]*tz+grly[8][2]*radius2)-tmp9*grly[15][2];
-
-	if (Lmax == 4) return;
-
-	/***************************
-			 L = 5
-	***************************/
-	rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*radius2;//l=5,m=0
-	grly[25][0] = ylmcoef[24]*z*grly[16][0]-ylmcoef[25]*(rly[9]*tx+grly[9][0]*radius2);
-	grly[25][1] = ylmcoef[24]*z*grly[16][1]-ylmcoef[25]*(rly[9]*ty+grly[9][1]*radius2);
-	grly[25][2] = ylmcoef[24]*(z*grly[16][2]+rly[16])-ylmcoef[25]*(rly[9]*tz+grly[9][2]*radius2);
-
-	double tmp10 = ylmcoef[26]*z;
-	rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*radius2;//l=5,m=1
-	grly[26][0] = tmp10*grly[17][0]-ylmcoef[27]*(rly[10]*tx+grly[10][0]*radius2);
-	grly[26][1] = tmp10*grly[17][1]-ylmcoef[27]*(rly[10]*ty+grly[10][1]*radius2);
-	grly[26][2] = ylmcoef[26]*(z*grly[17][2]+rly[17])-ylmcoef[27]*(rly[10]*tz+grly[10][2]*radius2);
-
-	rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*radius2;//l=5,m=-1
-	grly[27][0] = tmp10*grly[18][0]-ylmcoef[27]*(rly[11]*tx+grly[11][0]*radius2);
-	grly[27][1] = tmp10*grly[18][1]-ylmcoef[27]*(rly[11]*ty+grly[11][1]*radius2);
-	grly[27][2] = ylmcoef[26]*(z*grly[18][2]+rly[18])-ylmcoef[27]*(rly[11]*tz+grly[11][2]*radius2);
-
-	double tmp11 = ylmcoef[28]*z;
-	rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*radius2;//l=5,m=2
-	grly[28][0] = tmp11*grly[19][0]-ylmcoef[29]*(rly[12]*tx+grly[12][0]*radius2);
-	grly[28][1] = tmp11*grly[19][1]-ylmcoef[29]*(rly[12]*ty+grly[12][1]*radius2);
-	grly[28][2] = ylmcoef[28]*(z*grly[19][2]+rly[19])-ylmcoef[29]*(rly[12]*tz+grly[12][2]*radius2);
-
-	rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*radius2;//l=5,m=-2
-	grly[29][0] = tmp11*grly[20][0]-ylmcoef[29]*(rly[13]*tx+grly[13][0]*radius2);
-	grly[29][1] = tmp11*grly[20][1]-ylmcoef[29]*(rly[13]*ty+grly[13][1]*radius2);
-	grly[29][2] = ylmcoef[28]*(z*grly[20][2]+rly[20])-ylmcoef[29]*(rly[13]*tz+grly[13][2]*radius2);
-
-	double tmp12 = ylmcoef[30]*z;
-	rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*radius2;//l=5,m=3
-	grly[30][0] = tmp12*grly[21][0]-ylmcoef[31]*(grly[14][0]*radius2+rly[14]*tx);
-	grly[30][1] = tmp12*grly[21][1]-ylmcoef[31]*(grly[14][1]*radius2+rly[14]*ty);
-	grly[30][2] = ylmcoef[30]*(z*grly[21][2]+rly[21])-ylmcoef[31]*(grly[14][2]*radius2+rly[14]*tz);
-
-	rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*radius2;//l=5,m=-3
-	grly[31][0] = tmp12*grly[22][0]-ylmcoef[31]*(grly[15][0]*radius2+rly[15]*tx);
-	grly[31][1] = tmp12*grly[22][1]-ylmcoef[31]*(grly[15][1]*radius2+rly[15]*ty);
-	grly[31][2] = ylmcoef[30]*(z*grly[22][2]+rly[22])-ylmcoef[31]*(grly[15][2]*radius2+rly[15]*tz);
-
-	double tmp13 = ylmcoef[32]*z;
-	rly[32] = tmp13*rly[23];//l=5,m=4
-	grly[32][0] = tmp13*grly[23][0];
-	grly[32][1] = tmp13*grly[23][1];
-	grly[32][2] = ylmcoef[32]*(rly[23]+z*grly[23][2]);
-
-	rly[33] = tmp13*rly[24];//l=5,m=-4
-	grly[33][0] = tmp13*grly[24][0];
-	grly[33][1] = tmp13*grly[24][1];
-	grly[33][2] = ylmcoef[32]*(rly[24]+z*grly[24][2]);
-
-	double tmp14 = ylmcoef[35]*x;
-	rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*radius2-tmp14*rly[23];//l=5,m=5
-	grly[34][0] = ylmcoef[33]*grly[30][0]-ylmcoef[34]*(rly[14]*tx+grly[14][0]*radius2)-ylmcoef[35]*(x*grly[23][0]+rly[23]);
-	grly[34][1] = ylmcoef[33]*grly[30][1]-ylmcoef[34]*(rly[14]*ty+grly[14][1]*radius2)-tmp14*grly[23][1];
-	grly[34][2] = ylmcoef[33]*grly[30][2]-ylmcoef[34]*(rly[14]*tz+grly[14][2]*radius2)-tmp14*grly[23][2];
-
-	rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*radius2-tmp14*rly[24];//l=5,m=-5
-	grly[35][0] = ylmcoef[33]*grly[31][0]-ylmcoef[34]*(rly[15]*tx+grly[15][0]*radius2)-ylmcoef[35]*(x*grly[24][0]+rly[24]);
-	grly[35][1] = ylmcoef[33]*grly[31][1]-ylmcoef[34]*(rly[15]*ty+grly[15][1]*radius2)-tmp14*grly[24][1];
-	grly[35][2] = ylmcoef[33]*grly[31][2]-ylmcoef[34]*(rly[15]*tz+grly[15][2]*radius2)-tmp14*grly[24][2];
-
-	if (Lmax == 5) return;
-
-	//if Lmax > 5
-	for (int il = 6; il <= Lmax; il++)
-	{
-		int istart = il*il;
-		int istart1 = (il-1)*(il-1);
-		int istart2 = (il-2)*(il-2);
-
-		double fac2 = sqrt(4.0*istart-1.0);
-		double fac4 = sqrt(4.0*istart1-1.0);
-
-		for (int im = 0; im < 2*il-1; im++)
-		{
-			int imm = (im+1)/2;
+    if (Lmax == 2) return;
+
+    /***************************
+             L = 3
+    ***************************/
+    rly[9] = ylmcoef[7]*z*rly[4]-ylmcoef[8]*rly[1]*radius2; //l=3, m=0
+    grly[9][0] = ylmcoef[7]*z*grly[4][0]-ylmcoef[8]*(rly[1]*tx+grly[1][0]*radius2);
+    grly[9][1] = ylmcoef[7]*z*grly[4][1]-ylmcoef[8]*(rly[1]*ty+grly[1][1]*radius2);
+    grly[9][2] = ylmcoef[7]*(rly[4]+z*grly[4][2])-ylmcoef[8]*(rly[1]*tz+grly[1][2]*radius2);
+
+    double tmp3 = ylmcoef[9]*z;
+    rly[10] = tmp3*rly[5]-ylmcoef[10]*rly[2]*radius2;//l=3,m=1
+    grly[10][0] = tmp3*grly[5][0]-ylmcoef[10]*(grly[2][0]*radius2+rly[2]*tx);
+    grly[10][1] = tmp3*grly[5][1]-ylmcoef[10]*(grly[2][1]*radius2+rly[2]*ty);
+    grly[10][2] = ylmcoef[9]*(z*grly[5][2]+rly[5])-ylmcoef[10]*(grly[2][2]*radius2+rly[2]*tz);
+
+    rly[11] = tmp3*rly[6]-ylmcoef[10]*rly[3]*radius2;//l=3,m=-1
+    grly[11][0] = tmp3*grly[6][0]-ylmcoef[10]*(grly[3][0]*radius2+rly[3]*tx);
+    grly[11][1] = tmp3*grly[6][1]-ylmcoef[10]*(grly[3][1]*radius2+rly[3]*ty);
+    grly[11][2] = ylmcoef[9]*(z*grly[6][2]+rly[6])-ylmcoef[10]*(grly[3][2]*radius2+rly[3]*tz);
+
+    double tmp4 = ylmcoef[11]*z;
+    rly[12] = tmp4*rly[7];//l=3,m=2
+    grly[12][0] = tmp4*grly[7][0];
+    grly[12][1] = tmp4*grly[7][1];
+    grly[12][2] = ylmcoef[11]*(z*grly[7][2]+rly[7]);
+
+    rly[13] = tmp4*rly[8];//l=3,m=-2
+    grly[13][0] = tmp4*grly[8][0];
+    grly[13][1] = tmp4*grly[8][1];
+    grly[13][2] = ylmcoef[11]*(z*grly[8][2]+rly[8]);
+
+    double tmp5 = ylmcoef[14]*x;
+    rly[14] = ylmcoef[12]*rly[10]-ylmcoef[13]*rly[2]*radius2-tmp5*rly[7];//l=3,m=3
+    grly[14][0] = ylmcoef[12]*grly[10][0]-ylmcoef[13]*(rly[2]*tx+grly[2][0]*radius2)-ylmcoef[14]*(rly[7]+x*grly[7][0]);
+    grly[14][1] = ylmcoef[12]*grly[10][1]-ylmcoef[13]*(rly[2]*ty+grly[2][1]*radius2)-tmp5*grly[7][1];
+    grly[14][2] = ylmcoef[12]*grly[10][2]-ylmcoef[13]*(rly[2]*tz+grly[2][2]*radius2)-tmp5*grly[7][2];
+
+    rly[15] = ylmcoef[12]*rly[11]-ylmcoef[13]*rly[3]*radius2-tmp5*rly[8];//l=3,m=-3
+    grly[15][0] = ylmcoef[12]*grly[11][0]-ylmcoef[13]*(rly[3]*tx+grly[3][0]*radius2)-ylmcoef[14]*(rly[8]+x*grly[8][0]);
+    grly[15][1] = ylmcoef[12]*grly[11][1]-ylmcoef[13]*(rly[3]*ty+grly[3][1]*radius2)-tmp5*grly[8][1];
+    grly[15][2] = ylmcoef[12]*grly[11][2]-ylmcoef[13]*(rly[3]*tz+grly[3][2]*radius2)-tmp5*grly[8][2];
+    if (Lmax == 3) return;
+
+    /***************************
+             L = 4
+    ***************************/
+    rly[16] = ylmcoef[15]*z*rly[9]-ylmcoef[16]*rly[4]*radius2;//l=4,m=0
+    grly[16][0] = ylmcoef[15]*z*grly[9][0]-ylmcoef[16]*(rly[4]*tx+grly[4][0]*radius2);
+    grly[16][1] = ylmcoef[15]*z*grly[9][1]-ylmcoef[16]*(rly[4]*ty+grly[4][1]*radius2);
+    grly[16][2] = ylmcoef[15]*(z*grly[9][2]+rly[9])-ylmcoef[16]*(rly[4]*tz+grly[4][2]*radius2);
+
+    double tmp6 = ylmcoef[17]*z;
+    rly[17] = tmp6*rly[10]-ylmcoef[18]*rly[5]*radius2;//l=4,m=1
+    grly[17][0] = tmp6*grly[10][0]-ylmcoef[18]*(rly[5]*tx+grly[5][0]*radius2);
+    grly[17][1] = tmp6*grly[10][1]-ylmcoef[18]*(rly[5]*ty+grly[5][1]*radius2);
+    grly[17][2] = ylmcoef[17]*(z*grly[10][2]+rly[10])-ylmcoef[18]*(rly[5]*tz+grly[5][2]*radius2);
+
+    rly[18] = tmp6*rly[11]-ylmcoef[18]*rly[6]*radius2;//l=4,m=-1
+    grly[18][0] = tmp6*grly[11][0]-ylmcoef[18]*(rly[6]*tx+grly[6][0]*radius2);
+    grly[18][1] = tmp6*grly[11][1]-ylmcoef[18]*(rly[6]*ty+grly[6][1]*radius2);
+    grly[18][2] = ylmcoef[17]*(z*grly[11][2]+rly[11])-ylmcoef[18]*(rly[6]*tz+grly[6][2]*radius2);
+
+    double tmp7 = ylmcoef[19]*z;
+    rly[19] = tmp7*rly[12]-ylmcoef[20]*rly[7]*radius2;//l=4,m=2
+    grly[19][0] = tmp7*grly[12][0]-ylmcoef[20]*(rly[7]*tx+grly[7][0]*radius2);
+    grly[19][1] = tmp7*grly[12][1]-ylmcoef[20]*(rly[7]*ty+grly[7][1]*radius2);
+    grly[19][2] = ylmcoef[19]*(z*grly[12][2]+rly[12])-ylmcoef[20]*(rly[7]*tz+grly[7][2]*radius2);
+
+    rly[20] = tmp7*rly[13]-ylmcoef[20]*rly[8]*radius2;//l=4,m=-2
+    grly[20][0] = tmp7*grly[13][0]-ylmcoef[20]*(rly[8]*tx+grly[8][0]*radius2);
+    grly[20][1] = tmp7*grly[13][1]-ylmcoef[20]*(rly[8]*ty+grly[8][1]*radius2);
+    grly[20][2] = ylmcoef[19]*(z*grly[13][2]+rly[13])-ylmcoef[20]*(rly[8]*tz+grly[8][2]*radius2);
+
+    double tmp8 = 3.0*z;
+    rly[21] = tmp8*rly[14];//l=4,m=3
+    grly[21][0] = tmp8*grly[14][0];
+    grly[21][1] = tmp8*grly[14][1];
+    grly[21][2] = 3.0*(z*grly[14][2]+rly[14]);
+
+
+    rly[22] = tmp8*rly[15];//l=4,m=-3
+    grly[22][0] = tmp8*grly[15][0];
+    grly[22][1] = tmp8*grly[15][1];
+    grly[22][2] = 3.0*(z*grly[15][2]+rly[15]);
+
+    double tmp9 = ylmcoef[23]*x;
+    rly[23] = ylmcoef[21]*rly[19]-ylmcoef[22]*rly[7]*radius2-tmp9*rly[14];//l=4,m=4
+    grly[23][0] = ylmcoef[21]*grly[19][0]-ylmcoef[22]*(rly[7]*tx+grly[7][0]*radius2)-ylmcoef[23]*(x*grly[14][0]+rly[14]);
+    grly[23][1] = ylmcoef[21]*grly[19][1]-ylmcoef[22]*(rly[7]*ty+grly[7][1]*radius2)-tmp9*grly[14][1];
+    grly[23][2] = ylmcoef[21]*grly[19][2]-ylmcoef[22]*(rly[7]*tz+grly[7][2]*radius2)-tmp9*grly[14][2];
+
+    rly[24] = ylmcoef[21]*rly[20]-ylmcoef[22]*rly[8]*radius2-tmp9*rly[15];//l=4,m=-4
+    grly[24][0] = ylmcoef[21]*grly[20][0]-ylmcoef[22]*(rly[8]*tx+grly[8][0]*radius2)-ylmcoef[23]*(x*grly[15][0]+rly[15]);
+    grly[24][1] = ylmcoef[21]*grly[20][1]-ylmcoef[22]*(rly[8]*ty+grly[8][1]*radius2)-tmp9*grly[15][1];
+    grly[24][2] = ylmcoef[21]*grly[20][2]-ylmcoef[22]*(rly[8]*tz+grly[8][2]*radius2)-tmp9*grly[15][2];
+
+    if (Lmax == 4) return;
+
+    /***************************
+             L = 5
+    ***************************/
+    rly[25] = ylmcoef[24]*z*rly[16]-ylmcoef[25]*rly[9]*radius2;//l=5,m=0
+    grly[25][0] = ylmcoef[24]*z*grly[16][0]-ylmcoef[25]*(rly[9]*tx+grly[9][0]*radius2);
+    grly[25][1] = ylmcoef[24]*z*grly[16][1]-ylmcoef[25]*(rly[9]*ty+grly[9][1]*radius2);
+    grly[25][2] = ylmcoef[24]*(z*grly[16][2]+rly[16])-ylmcoef[25]*(rly[9]*tz+grly[9][2]*radius2);
+
+    double tmp10 = ylmcoef[26]*z;
+    rly[26] = tmp10*rly[17]-ylmcoef[27]*rly[10]*radius2;//l=5,m=1
+    grly[26][0] = tmp10*grly[17][0]-ylmcoef[27]*(rly[10]*tx+grly[10][0]*radius2);
+    grly[26][1] = tmp10*grly[17][1]-ylmcoef[27]*(rly[10]*ty+grly[10][1]*radius2);
+    grly[26][2] = ylmcoef[26]*(z*grly[17][2]+rly[17])-ylmcoef[27]*(rly[10]*tz+grly[10][2]*radius2);
+
+    rly[27] = tmp10*rly[18]-ylmcoef[27]*rly[11]*radius2;//l=5,m=-1
+    grly[27][0] = tmp10*grly[18][0]-ylmcoef[27]*(rly[11]*tx+grly[11][0]*radius2);
+    grly[27][1] = tmp10*grly[18][1]-ylmcoef[27]*(rly[11]*ty+grly[11][1]*radius2);
+    grly[27][2] = ylmcoef[26]*(z*grly[18][2]+rly[18])-ylmcoef[27]*(rly[11]*tz+grly[11][2]*radius2);
+
+    double tmp11 = ylmcoef[28]*z;
+    rly[28] = tmp11*rly[19]-ylmcoef[29]*rly[12]*radius2;//l=5,m=2
+    grly[28][0] = tmp11*grly[19][0]-ylmcoef[29]*(rly[12]*tx+grly[12][0]*radius2);
+    grly[28][1] = tmp11*grly[19][1]-ylmcoef[29]*(rly[12]*ty+grly[12][1]*radius2);
+    grly[28][2] = ylmcoef[28]*(z*grly[19][2]+rly[19])-ylmcoef[29]*(rly[12]*tz+grly[12][2]*radius2);
+
+    rly[29] = tmp11*rly[20]-ylmcoef[29]*rly[13]*radius2;//l=5,m=-2
+    grly[29][0] = tmp11*grly[20][0]-ylmcoef[29]*(rly[13]*tx+grly[13][0]*radius2);
+    grly[29][1] = tmp11*grly[20][1]-ylmcoef[29]*(rly[13]*ty+grly[13][1]*radius2);
+    grly[29][2] = ylmcoef[28]*(z*grly[20][2]+rly[20])-ylmcoef[29]*(rly[13]*tz+grly[13][2]*radius2);
+
+    double tmp12 = ylmcoef[30]*z;
+    rly[30] = tmp12*rly[21]-ylmcoef[31]*rly[14]*radius2;//l=5,m=3
+    grly[30][0] = tmp12*grly[21][0]-ylmcoef[31]*(grly[14][0]*radius2+rly[14]*tx);
+    grly[30][1] = tmp12*grly[21][1]-ylmcoef[31]*(grly[14][1]*radius2+rly[14]*ty);
+    grly[30][2] = ylmcoef[30]*(z*grly[21][2]+rly[21])-ylmcoef[31]*(grly[14][2]*radius2+rly[14]*tz);
+
+    rly[31] = tmp12*rly[22]-ylmcoef[31]*rly[15]*radius2;//l=5,m=-3
+    grly[31][0] = tmp12*grly[22][0]-ylmcoef[31]*(grly[15][0]*radius2+rly[15]*tx);
+    grly[31][1] = tmp12*grly[22][1]-ylmcoef[31]*(grly[15][1]*radius2+rly[15]*ty);
+    grly[31][2] = ylmcoef[30]*(z*grly[22][2]+rly[22])-ylmcoef[31]*(grly[15][2]*radius2+rly[15]*tz);
+
+    double tmp13 = ylmcoef[32]*z;
+    rly[32] = tmp13*rly[23];//l=5,m=4
+    grly[32][0] = tmp13*grly[23][0];
+    grly[32][1] = tmp13*grly[23][1];
+    grly[32][2] = ylmcoef[32]*(rly[23]+z*grly[23][2]);
+
+    rly[33] = tmp13*rly[24];//l=5,m=-4
+    grly[33][0] = tmp13*grly[24][0];
+    grly[33][1] = tmp13*grly[24][1];
+    grly[33][2] = ylmcoef[32]*(rly[24]+z*grly[24][2]);
+
+    double tmp14 = ylmcoef[35]*x;
+    rly[34] = ylmcoef[33]*rly[30]-ylmcoef[34]*rly[14]*radius2-tmp14*rly[23];//l=5,m=5
+    grly[34][0] = ylmcoef[33]*grly[30][0]-ylmcoef[34]*(rly[14]*tx+grly[14][0]*radius2)-ylmcoef[35]*(x*grly[23][0]+rly[23]);
+    grly[34][1] = ylmcoef[33]*grly[30][1]-ylmcoef[34]*(rly[14]*ty+grly[14][1]*radius2)-tmp14*grly[23][1];
+    grly[34][2] = ylmcoef[33]*grly[30][2]-ylmcoef[34]*(rly[14]*tz+grly[14][2]*radius2)-tmp14*grly[23][2];
+
+    rly[35] = ylmcoef[33]*rly[31]-ylmcoef[34]*rly[15]*radius2-tmp14*rly[24];//l=5,m=-5
+    grly[35][0] = ylmcoef[33]*grly[31][0]-ylmcoef[34]*(rly[15]*tx+grly[15][0]*radius2)-ylmcoef[35]*(x*grly[24][0]+rly[24]);
+    grly[35][1] = ylmcoef[33]*grly[31][1]-ylmcoef[34]*(rly[15]*ty+grly[15][1]*radius2)-tmp14*grly[24][1];
+    grly[35][2] = ylmcoef[33]*grly[31][2]-ylmcoef[34]*(rly[15]*tz+grly[15][2]*radius2)-tmp14*grly[24][2];
+
+    if (Lmax == 5) return;
+
+    //if Lmax > 5
+    for (int il = 6; il <= Lmax; il++)
+    {
+        int istart = il*il;
+        int istart1 = (il-1)*(il-1);
+        int istart2 = (il-2)*(il-2);
+
+        double fac2 = sqrt(4.0*istart-1.0);
+        double fac4 = sqrt(4.0*istart1-1.0);
+
+        for (int im = 0; im < 2*il-1; im++)
+        {
+            int imm = (im+1)/2;
 //			if (im % 2 == 0) imm *= -1;
 
-			double var1 = fac2/sqrt((double)istart-imm*imm);
-			double var2 = sqrt((double)istart1-imm*imm)/fac4;
+            double var1 = fac2/sqrt((double)istart-imm*imm);
+            double var2 = sqrt((double)istart1-imm*imm)/fac4;
 
-			rly[istart+im] = var1*(z*rly[istart1+im] - var2*rly[istart2+im]*radius2);
+            rly[istart+im] = var1*(z*rly[istart1+im] - var2*rly[istart2+im]*radius2);
 
-			grly[istart+im][0]=var1*(z*grly[istart1+im][0]-var2*(rly[istart2+im]*tx+grly[istart2+im][0]*radius2));
-			grly[istart+im][1]=var1*(z*grly[istart1+im][1]-var2*(rly[istart2+im]*ty+grly[istart2+im][1]*radius2));
-			grly[istart+im][2]=var1*(z*grly[istart1+im][2]+rly[istart1+im]-var2*(rly[istart2+im]*tz+grly[istart2+im][2]*radius2));
+            grly[istart+im][0]=var1*(z*grly[istart1+im][0]-var2*(rly[istart2+im]*tx+grly[istart2+im][0]*radius2));
+            grly[istart+im][1]=var1*(z*grly[istart1+im][1]-var2*(rly[istart2+im]*ty+grly[istart2+im][1]*radius2));
+            grly[istart+im][2]=var1*(z*grly[istart1+im][2]+rly[istart1+im]-var2*(rly[istart2+im]*tz+grly[istart2+im][2]*radius2));
 
-		}
+        }
 
-		double bl1 = sqrt(2.0*il/(2.0*il+1.0));
-		double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
-		double bl3 = sqrt(2.0)/fac2;
+        double bl1 = sqrt(2.0*il/(2.0*il+1.0));
+        double bl2 = sqrt((2.0*il-2.0)/(2.0*il-1.0));
+        double bl3 = sqrt(2.0)/fac2;
 
-		int id1 = istart+2*il-1;
-		int id2 = istart+2*il-5;
-		int id3 = istart2+2*il-5;
-		int id4 = istart1+2*il-3;
+        int id1 = istart+2*il-1;
+        int id2 = istart+2*il-5;
+        int id3 = istart2+2*il-5;
+        int id4 = istart1+2*il-3;
 
-		rly[id1] = (bl3*rly[id2]-bl2*rly[id3]*radius2-2.0*x*rly[id4]) / bl1;
-		grly[id1][0] = (bl3*grly[id2][0]-bl2*(grly[id3][0]*radius2+rly[id3]*tx)-2.0*(rly[id4]+x*grly[id4][0]))/bl1;
-		grly[id1][1] = (bl3*grly[id2][1]-bl2*(grly[id3][1]*radius2+rly[id3]*ty)-2.0*x*grly[id4][1])/bl1;
-		grly[id1][2] = (bl3*grly[id2][2]-bl2*(grly[id3][2]*radius2+rly[id3]*tz)-2.0*x*grly[id4][2])/bl1;
+        rly[id1] = (bl3*rly[id2]-bl2*rly[id3]*radius2-2.0*x*rly[id4]) / bl1;
+        grly[id1][0] = (bl3*grly[id2][0]-bl2*(grly[id3][0]*radius2+rly[id3]*tx)-2.0*(rly[id4]+x*grly[id4][0]))/bl1;
+        grly[id1][1] = (bl3*grly[id2][1]-bl2*(grly[id3][1]*radius2+rly[id3]*ty)-2.0*x*grly[id4][1])/bl1;
+        grly[id1][2] = (bl3*grly[id2][2]-bl2*(grly[id3][2]*radius2+rly[id3]*tz)-2.0*x*grly[id4][2])/bl1;
 
 
-		rly[id1+1] = (bl3*rly[id2+1]-bl2*rly[id3+1]*radius2-2.0*x*rly[id4+1]) / bl1;
-		grly[id1+1][0] = (bl3*grly[id2+1][0]-bl2*(grly[id3+1][0]*radius2+rly[id3+1]*tx)-2.0*(rly[id4+1]+x*grly[id4+1][0]))/bl1;
-		grly[id1+1][1] = (bl3*grly[id2+1][1]-bl2*(grly[id3+1][1]*radius2+rly[id3+1]*ty)-2.0*x*grly[id4+1][1])/bl1;
-		grly[id1+1][2] = (bl3*grly[id2+1][2]-bl2*(grly[id3+1][2]*radius2+rly[id3+1]*tz)-2.0*x*grly[id4+1][2])/bl1;
-	}
+        rly[id1+1] = (bl3*rly[id2+1]-bl2*rly[id3+1]*radius2-2.0*x*rly[id4+1]) / bl1;
+        grly[id1+1][0] = (bl3*grly[id2+1][0]-bl2*(grly[id3+1][0]*radius2+rly[id3+1]*tx)-2.0*(rly[id4+1]+x*grly[id4+1][0]))/bl1;
+        grly[id1+1][1] = (bl3*grly[id2+1][1]-bl2*(grly[id3+1][1]*radius2+rly[id3+1]*ty)-2.0*x*grly[id4+1][1])/bl1;
+        grly[id1+1][2] = (bl3*grly[id2+1][2]-bl2*(grly[id3+1][2]*radius2+rly[id3+1]*tz)-2.0*x*grly[id4+1][2])/bl1;
+    }
 
 
-	return;
+    return;
 }
 
 void Ylm::hes_rl_sph_harm
 (
- 	const int Lmax, //max momentum of L
- 	const double x,
-	const double y,
-	const double z,
-	std::vector<std::vector<double>>& hrly
+    const int Lmax, //max momentum of L
+    const double x,
+    const double y,
+    const double z,
+    std::vector<std::vector<double>>& hrly
 )
 {
-	hrly.resize( (Lmax+1)*(Lmax+1), std::vector<double>(6) );
-
-	double radius2 = x*x+y*y+z*z;
-	double coeff = 0.0;
-
-	//begin calculation
-	/***************************
-			 L = 0
-	***************************/
-	hrly[0][0] = hrly[0][1] = hrly[0][2] = 0.0;
-	hrly[0][3] = hrly[0][4] = hrly[0][5] = 0.0;
-	if (Lmax == 0) return;
-
-	/***************************
-			 L = 1
-	***************************/
-	hrly[1][0] = hrly[1][1] = hrly[1][2] = 0.0;
-	hrly[1][3] = hrly[1][4] = hrly[1][5] = 0.0;
-
-	hrly[2][0] = hrly[2][1] = hrly[2][2] = 0.0;
-	hrly[2][3] = hrly[2][4] = hrly[2][5] = 0.0;
-
-	hrly[3][0] = hrly[3][1] = hrly[3][2] = 0.0;
-	hrly[3][3] = hrly[3][4] = hrly[3][5] = 0.0;
-
-	if (Lmax == 1) return;
-
-	/***************************
-			 L = 2
-	***************************/
-	//m=0 : 3z^2-r^2
-	coeff = sqrt(5.0 / ModuleBase::PI) / 4.0;
-	hrly[4][0] = hrly[4][3] = -2.0 * coeff;
-	hrly[4][5] = 4.0 * coeff;
-	hrly[4][1] = hrly[4][2] = hrly[4][4] = 0.0;
-
-	//m=1 : xz
-	coeff = sqrt(15.0 / ModuleBase::PI) / 2.0;
-	hrly[5][2] = coeff;
-	hrly[5][0] = hrly[5][1] = 0.0;
-	hrly[5][3] = hrly[5][4] = hrly[5][5] = 0.0;
-
-	//m=-1 : yz
-	hrly[6][4] = coeff;
-	hrly[6][0] = hrly[6][1] = 0.0;
-	hrly[6][2] = hrly[6][3] = hrly[6][5] = 0.0;
-
-	//m=-2 : xy
-	hrly[8][1] = coeff;
-	hrly[8][0] = hrly[8][2] = 0.0;
-	hrly[8][3] = hrly[8][4] = hrly[8][5] = 0.0;
-
-	//m=2 : (x^2-y^2)
-	coeff = sqrt(15.0 / ModuleBase::PI) / 4.0;
-	hrly[7][0] =  2.0 * coeff;
-	hrly[7][3] = -2.0 * coeff;
-	hrly[7][1] = hrly[7][2] = 0.0;
-	hrly[7][4] = hrly[7][5] = 0.0;
-
-	if (Lmax == 2) return;
-
-	/***************************
-			 L = 3
-	***************************/
-	//m=0 : (5z^3-3zr^2)
-	coeff = sqrt(7.0 / ModuleBase::PI) / 4.0;
-	hrly[9][0] = hrly[9][3] = -6.0 * z * coeff;
-	hrly[9][1] =  0.0;
-	hrly[9][2] = -6.0 * x * coeff;
-	hrly[9][4] = -6.0 * y * coeff;
-	hrly[9][5] = 12.0 * z * coeff;
-
-	//m=1 : x(5z^2-r^2)
-	coeff = sqrt(21.0 / 2.0 / ModuleBase::PI) / 4.0;
-	hrly[10][0] = -6.0 * x * coeff;
-	hrly[10][1] = -2.0 * y * coeff;
-	hrly[10][2] =  8.0 * z * coeff;
-	hrly[10][3] = -2.0 * x * coeff;
-	hrly[10][4] =  0.0;
-	hrly[10][5] =  8.0 * x * coeff;
-
-	//m=-1 : y(5z^2-r^2)
-	hrly[11][0] = -2.0 * y * coeff;
-	hrly[11][1] = -2.0 * x * coeff;
-	hrly[11][2] =  0.0;
-	hrly[11][3] = -6.0 * y * coeff;
-	hrly[11][4] =  8.0 * z * coeff;
-	hrly[11][5] =  8.0 * y * coeff;
-
-	//m=2 : (x^2-y^2)z
-	coeff = sqrt(105.0 / ModuleBase::PI) / 4.0;
-	hrly[12][0] =  2.0 * z * coeff;
-	hrly[12][1] =  0.0;
-	hrly[12][2] =  2.0 * x * coeff;
-	hrly[12][3] = -hrly[12][0];
-	hrly[12][4] = -2.0 * y * coeff;
-	hrly[12][5] =  0.0;
-
-	//m=-2 : xyz
-	coeff = sqrt(105.0 / ModuleBase::PI) / 2.0;
-	hrly[13][0] = 0.0;
-	hrly[13][1] = z * coeff;
-	hrly[13][2] = y * coeff;
-	hrly[13][3] = 0.0;
-	hrly[13][4] = x * coeff;
-	hrly[13][5] = 0.0;
-
-	//m=3 : x(x^2-3y^2)
-	coeff = sqrt(35.0 / 2.0 / ModuleBase::PI) / 4.0;
-	hrly[14][0] =  6.0 * x * coeff;
-	hrly[14][1] = -6.0 * y * coeff;
-	hrly[14][2] = 0.0;
-	hrly[14][3] = -hrly[14][0];
-	hrly[14][4] = 0.0;
-	hrly[14][5] = 0.0;
-
-	//m=-3 : y(3x^2-y^2)
-	hrly[15][0] =  6.0 * y * coeff;
-	hrly[15][1] =  6.0 * x * coeff;
-	hrly[15][2] =  0.0;
-	hrly[15][3] = -hrly[15][0];
-	hrly[15][4] =  0.0;
-	hrly[15][5] =  0.0;
-
-	if (Lmax == 3) return;
-
-	/***************************
-			 L = 4
-	***************************/
-	//m=0 : (35z^4 - 30z^2r^2 + 3r^4)
-	coeff = sqrt(1.0 / ModuleBase::PI) * 3.0 / 16.0;
-	hrly[16][0] =  12.0 * (3.0 * x*x + y*y - 4.0 * z*z) * coeff;
-	hrly[16][1] =  24.0 * x * y * coeff;
-	hrly[16][2] = -96.0 * x * z * coeff;
-	hrly[16][3] =  12.0 * (x*x + 3.0 * y*y - 4.0 * z*z) * coeff;
-	hrly[16][4] = -96.0 * y * z * coeff;
-	hrly[16][5] = -48.0 * (x*x + y*y -2.0 * z*z) * coeff;
-
-	//m=1 : x(7z^3 - 3zr^2)
-	coeff = 3.0 / 4.0 * sqrt(5.0 / 2.0 / ModuleBase::PI);
-	hrly[17][0] = -18.0 * x * z * coeff;
-	hrly[17][1] =  -6.0 * y * z * coeff;
-	hrly[17][2] =  -3.0 * (3.0 * x*x + y*y  - 4.0 * z*z) * coeff;
-	hrly[17][3] =  -6.0 * x * z * coeff;
-	hrly[17][4] =  -6.0 * x * y * coeff;
-	hrly[17][5] =  24.0 * x * z * coeff;
-
-	//m=-1 : y(7z^3 - 3zr^2)
-	hrly[18][0] =  -6.0 * y * z * coeff;
-	hrly[18][1] =  -6.0 * x * z * coeff;
-	hrly[18][2] =  -6.0 * x * y * coeff;
-	hrly[18][3] = -18.0 * y * z * coeff;
-	hrly[18][4] =  -3.0 * (x*x + 3.0 * y*y  - 4.0 * z*z) * coeff;
-	hrly[18][5] =  24.0 * y * z * coeff;
-
-	//m=2 : (x^2 - y^2)(7z^2 - r^2)
-	coeff = 3.0 / 8.0 * sqrt(5.0 / ModuleBase::PI);
-	hrly[19][0] = -12.0 * (x*x - z*z) * coeff;
-	hrly[19][1] =  0.0;
-	hrly[19][2] =  24.0 * x * z * coeff;
-	hrly[19][3] =  12.0 * (y*y - z*z) * coeff;
-	hrly[19][4] = -24.0 * y * z * coeff;
-	hrly[19][5] =  12.0 * (x*x - y*y) * coeff;
-
-	//m=-2 : xy(7z^2 - r^2)
-	coeff = 3.0 / 4.0 * sqrt(5.0 / ModuleBase::PI);
-	hrly[20][0] = -6.0 * x * y * coeff;
-	hrly[20][1] = -3.0 * (x*x + y*y - 2.0 * z*z) * coeff;
-	hrly[20][2] =  2.0 * y * z * coeff;
-	hrly[20][3] =  hrly[20][0];
-	hrly[20][4] = 12.0 * x * z * coeff;
-	hrly[20][5] = 12.0 * x * y * coeff;
-
-	//m=3 : x(x^2-3y^2)z
-	coeff = 3.0 / 4.0 * sqrt(35.0 / 2.0 / ModuleBase::PI);
-	hrly[21][0] =  6.0 * x * z * coeff;
-	hrly[21][1] = -6.0 * y * z * coeff;
-	hrly[21][2] =  3.0 * (x*x - y*y) * coeff;
-	hrly[21][3] = -6.0 * x * z * coeff;
-	hrly[21][4] = -6.0 * x * y * coeff;
-	hrly[21][5] =  0.0;
-
-	//m=-3 : y(3x^2-y^2)z
-	hrly[22][0] =  6.0 * y * z * coeff;
-	hrly[22][1] =  6.0 * x * z * coeff;
-	hrly[22][2] =  6.0 * x * y * coeff;
-	hrly[22][3] = -6.0 * y * z * coeff;
-	hrly[22][4] =  3.0 * (x*x - y*y) * coeff;
-	hrly[22][5] =  0.0;
-
-	//m=4 : x^4 + y^4 - 6 x^2y^2
-	coeff = 3.0 / 16.0 * sqrt(35.0 / ModuleBase::PI);
-	hrly[23][0] =  12.0 * (x*x - y*y) * coeff;
-	hrly[23][1] = -24.0 * x * y * coeff;
-	hrly[23][2] =   0.0;
-	hrly[23][3] =  -hrly[23][0];
-	hrly[23][4] =   0.0;
-	hrly[23][5] =   0.0;
-
-	//m=-4 : xy(x^2 - y^2)
-	coeff = 3.0 / 4.0 * sqrt(35.0 / ModuleBase::PI);
-	hrly[24][0] =  6.0 * x * y * coeff;
-	hrly[24][1] =  3.0 * (x*x - y*y) * coeff;
-	hrly[24][2] =  0.0;
-	hrly[24][3] = -hrly[24][0];
-	hrly[24][4] =  0.0;
-	hrly[24][5] =  0.0;
-
-	if (Lmax == 4) return;
-
-	/***************************
-			 L = 5
-	***************************/
-	//m=0 : (63z^5 - 70z^3*r^2 + 15z*r^4)
-	coeff = sqrt(11.0 / ModuleBase::PI) / 16.0;
-	hrly[25][0] = (180*x*x*z + 60*y*y*z - 80*z*z*z) * coeff;
-	hrly[25][1] = (120*x*y*z) * coeff;
-	hrly[25][2] = (60*x*x*x + 60*x*y*y - 240*x*z*z) * coeff;
-	hrly[25][3] = (60*x*x*z + 180*y*y*z - 80*z*z*z) * coeff;
-	hrly[25][4] = (60*x*x*y + 60*y*y*y - 240*y*z*z) * coeff;
-	hrly[25][5] = (-240*x*x*z - 240*y*y*z + 160*z*z*z) * coeff;
-
-	//m=1 : x(21z^4 - 14z^2*r^2 + r^4)
-	coeff = sqrt(165.0 / 2.0 / ModuleBase::PI) / 16.0;
-	hrly[26][0] = (20*x*x*x + 12*x*y*y - 72*x*z*z) * coeff;
-	hrly[26][1] = (12*x*x*y + 4*y*y*y - 24*y*z*z) * coeff;
-	hrly[26][2] = (-72*x*x*z - 24*y*y*z + 32*z*z*z) * coeff;
-	hrly[26][3] = (4*x*x*x + 12*x*y*y - 24*x*z*z) * coeff;
-	hrly[26][4] = (-48*x*y*z) * coeff;
-	hrly[26][5] = (-24*x*x*x - 24*x*y*y + 96*x*z*z) * coeff;
-
-	//m=-1 : y(21z^4 - 14z^2*r^2 + r^4)
-	hrly[27][0] = (12*x*x*y + 4*y*y*y - 24*y*z*z) * coeff;
-	hrly[27][1] = (4*x*x*x + 12*x*y*y - 24*x*z*z) * coeff;
-	hrly[27][2] = (-48*x*y*z) * coeff;
-	hrly[27][3] = (12*x*x*y + 20*y*y*y - 72*y*z*z) * coeff;
-	hrly[27][4] = (-24*x*x*z - 72*y*y*z + 32*z*z*z) * coeff;
-	hrly[27][5] = (-24*x*x*y - 24*y*y*y + 96*y*z*z) * coeff;
-
-	//m=2 : (x^2 - y^2)(3z^3 - z*r^2)
-	coeff = sqrt(1155.0 / ModuleBase::PI) / 8.0;
-	hrly[28][0] = (-12*x*x*z + 4*z*z*z) * coeff;
-	hrly[28][1] = 0.0;
-	hrly[28][2] = (-4*x*x*x + 12*x*z*z) * coeff;
-	hrly[28][3] = (12*y*y*z - 4*z*z*z) * coeff;
-	hrly[28][4] = (4*y*y*y - 12*y*z*z) * coeff;
-	hrly[28][5] = (12*x*x*z - 12*y*y*z) * coeff;
-
-	//m=-2 : xy(3z^3 - z*r^2)
-	hrly[29][0] = (-6*x*y*z) * coeff;
-	hrly[29][1] = (-3*x*x*z - 3*y*y*z + 2*z*z*z) * coeff;
-	hrly[29][2] = (-3*x*x*y - y*y*y + 6*y*z*z) * coeff;
-	hrly[29][3] = (-6*x*y*z) * coeff;
-	hrly[29][4] = (-x*x*x - 3*x*y*y + 6*x*z*z) * coeff;
-	hrly[29][5] = (12*x*y*z) * coeff;
-
-	//m=3 : x(x^2 - 3y^2)(9z^2 - r^2)
-	coeff = sqrt(385.0 / 2.0 / ModuleBase::PI) / 16.0;
-	hrly[30][0] = (-20*x*x*x + 12*x*y*y + 48*x*z*z) * coeff;
-	hrly[30][1] = (12*x*x*y + 12*y*y*y - 48*y*z*z) * coeff;
-	hrly[30][2] = (48*x*x*z - 48*y*y*z) * coeff;
-	hrly[30][3] = (4*x*x*x + 36*x*y*y - 48*x*z*z) * coeff;
-	hrly[30][4] = (-96*x*y*z) * coeff;
-	hrly[30][5] = (16*x*x*x - 48*x*y*y) * coeff;
-
-	//m=-3 : y(3x^2 - y^2)(9z^2 - r^2)
-	hrly[31][0] = (-36*x*x*y - 4*y*y*y + 48*y*z*z) * coeff;
-	hrly[31][1] = (-12*x*x*x - 12*x*y*y + 48*x*z*z) * coeff;
-	hrly[31][2] = (96*x*y*z) * coeff;
-	hrly[31][3] = (-12*x*x*y + 20*y*y*y - 48*y*z*z) * coeff;
-	hrly[31][4] = (48*x*x*z - 48*y*y*z) * coeff;
-	hrly[31][5] = (48*x*x*y - 16*y*y*y) * coeff;
-
-	//m=4 : (x^4 - 6x^2*y^2 + y^4) * z
-	coeff = sqrt(385.0 / ModuleBase::PI) / 16.0;
-	hrly[32][0] = (12*x*x*z - 12*y*y*z) * coeff;
-	hrly[32][1] = (-24*x*y*z) * coeff;
-	hrly[32][2] = (4*x*x*x - 12*x*y*y) * coeff;
-	hrly[32][3] = (-12*x*x*z + 12*y*y*z) * coeff;
-	hrly[32][4] = (-12*x*x*y + 4*y*y*y) * coeff;
-	hrly[32][5] = 0.0;
-
-	//m=-4 : xy(x^2 - y^2) * z
-	hrly[33][0] = (6*x*y*z) * coeff;
-	hrly[33][1] = (3*x*x*z - 3*y*y*z) * coeff;
-	hrly[33][2] = (3*x*x*y - y*y*y) * coeff;
-	hrly[33][3] = (-6*x*y*z) * coeff;
-	hrly[33][4] = (x*x*x - 3*x*y*y) * coeff;
-	hrly[33][5] = 0.0;
-
-	//m=5 : x(x^4 - 10x^2*y^2 + 5y^4)
-	coeff = sqrt(77.0 / 2.0 / ModuleBase::PI) / 16.0;
-	hrly[34][0] =  (20.0 * x*x*x - 60.0 * x * y*y) * coeff;
-	hrly[34][1] =  (-60.0 * x*x * y + 20.0 * y*y*y) * coeff;
-	hrly[34][2] =  0.0;
-	hrly[34][3] =  (-20.0 * x*x*x + 60.0 * x * y*y) * coeff;
-	hrly[34][4] =  0.0;
-	hrly[34][5] =  0.0;
-
-	//m=-5 : y(5x^4 - 10x^2*y^2 + y^4)
-	hrly[35][0] =  (60.0 * x*x * y - 20.0 * y*y*y) * coeff;
-	hrly[35][1] =  (20.0 * x*x*x - 60.0 * x * y*y) * coeff;
-	hrly[35][2] =  0.0;
-	hrly[35][3] =  (-60.0 * x*x * y + 20.0 * y*y*y) * coeff;
-	hrly[35][4] =  0.0;
-	hrly[35][5] =  0.0;
-
-	if (Lmax == 5) return;
-
-	/***************************
-			 L = 6
-	***************************/
-	//m=0 : (231z^6 - 315z^4*r^2 + 105z^2*r^4 - 5r^6)
-	coeff = sqrt(13.0 / ModuleBase::PI) / 32.0;
-	hrly[36][0] = (-150*x*x*x*x - 180*x*x*y*y + 1080*x*x*z*z - 30*y*y*y*y + 360*y*y*z*z - 240*z*z*z*z) * coeff;
-	hrly[36][1] = (-120*x*x*x*y - 120*x*y*y*y + 720*x*y*z*z) * coeff;
-	hrly[36][2] = (720*x*x*x*z + 720*x*y*y*z - 960*x*z*z*z) * coeff;
-	hrly[36][3] = (-30*x*x*x*x - 180*x*x*y*y + 360*x*x*z*z - 150*y*y*y*y + 1080*y*y*z*z - 240*z*z*z*z) * coeff;
-	hrly[36][4] = (720*x*x*y*z + 720*y*y*y*z - 960*y*z*z*z) * coeff;
-	hrly[36][5] = (180*x*x*x*x + 360*x*x*y*y - 1440*x*x*z*z + 180*y*y*y*y - 1440*y*y*z*z + 480*z*z*z*z) * coeff;
-
-	//m=1 : x(33z^5 - 30z^3*r^2 + 5z*r^4)
-	coeff = sqrt(273.0 / 2.0 / ModuleBase::PI) / 16.0;
-	hrly[37][0] = (100*x*x*x*z + 60*x*y*y*z - 120*x*z*z*z) * coeff;
-	hrly[37][1] = (60*x*x*y*z + 20*y*y*y*z - 40*y*z*z*z) * coeff;
-	hrly[37][2] = (25*x*x*x*x + 30*x*x*y*y - 180*x*x*z*z + 5*y*y*y*y - 60*y*y*z*z + 40*z*z*z*z) * coeff;
-	hrly[37][3] = (20*x*x*x*z + 60*x*y*y*z - 40*x*z*z*z) * coeff;
-	hrly[37][4] = (20*x*x*x*y + 20*x*y*y*y - 120*x*y*z*z) * coeff;
-	hrly[37][5] = (-120*x*x*x*z - 120*x*y*y*z + 160*x*z*z*z) * coeff;
-
-	//m=-1 : y(33z^5 - 30z^3*r^2 + 5z*r^4)
-	hrly[38][0] = (60*x*x*y*z + 20*y*y*y*z - 40*y*z*z*z) * coeff;
-	hrly[38][1] = (20*x*x*x*z + 60*x*y*y*z - 40*x*z*z*z) * coeff;
-	hrly[38][2] = (20*x*x*x*y + 20*x*y*y*y - 120*x*y*z*z) * coeff;
-	hrly[38][3] = (60*x*x*y*z + 100*y*y*y*z - 120*y*z*z*z) * coeff;
-	hrly[38][4] = (5*x*x*x*x + 30*x*x*y*y - 60*x*x*z*z + 25*y*y*y*y - 180*y*y*z*z + 40*z*z*z*z) * coeff;
-	hrly[38][5] = (-120*x*x*y*z - 120*y*y*y*z + 160*y*z*z*z) * coeff;
-
-	//m=2 : (x^2 - y^2)(33z^4 - 18z^2*r^2 + r^4)
-	coeff = sqrt(1365.0 / ModuleBase::PI) / 32.0;
-	hrly[39][0] = (30*x*x*x*x + 12*x*x*y*y - 192*x*x*z*z - 2*y*y*y*y + 32*z*z*z*z) * coeff;
-	hrly[39][1] = (8*x*x*x*y - 8*x*y*y*y) * coeff;
-	hrly[39][2] = (-128*x*x*x*z + 128*x*z*z*z) * coeff;
-	hrly[39][3] = (2*x*x*x*x - 12*x*x*y*y - 30*y*y*y*y + 192*y*y*z*z - 32*z*z*z*z) * coeff;
-	hrly[39][4] = (128*y*y*y*z - 128*y*z*z*z) * coeff;
-	hrly[39][5] = (-32*x*x*x*x + 192*x*x*z*z + 32*y*y*y*y - 192*y*y*z*z) * coeff;
-
-	//m=-2 : xy(33z^4 - 18z^2*r^2 + r^4)
-	hrly[40][0] = (20*x*x*x*y + 12*x*y*y*y - 96*x*y*z*z) * coeff;
-	hrly[40][1] = (20*x*x*x*x + 36*x*x*y*y - 96*x*x*z*z + 20*y*y*y*y - 96*y*y*z*z + 32*z*z*z*z) * coeff;
-	hrly[40][2] = (-96*x*x*y*z - 32*y*y*y*z + 64*y*z*z*z) * coeff;
-	hrly[40][3] = (12*x*x*x*y + 20*x*y*y*y - 96*x*y*z*z) * coeff;
-	hrly[40][4] = (-32*x*x*x*z - 96*x*y*y*z + 64*x*z*z*z) * coeff;
-	hrly[40][5] = (-32*x*x*x*y - 32*x*y*y*y + 192*x*y*z*z) * coeff;
-
-	//m=3 : x(x^2 - 3y^2)(11z^3 - 3z*r^2)
-	coeff = sqrt(1365.0 / ModuleBase::PI) / 16.0;
-	hrly[41][0] = (-60*x*x*x*z + 36*x*y*y*z + 48*x*z*z*z) * coeff;
-	hrly[41][1] = (36*x*x*y*z + 36*y*y*y*z - 48*y*z*z*z) * coeff;
-	hrly[41][2] = (-30*x*x*x*x + 36*x*x*y*y + 72*x*x*z*z + 18*y*y*y*y - 72*y*y*z*z) * coeff;
-	hrly[41][3] = (12*x*x*x*z + 108*x*y*y*z - 48*x*z*z*z) * coeff;
-	hrly[41][4] = (12*x*x*x*y + 36*x*y*y*y - 144*x*y*z*z) * coeff;
-	hrly[41][5] = (48*x*x*x*z - 144*x*y*y*z) * coeff;
-
-	//m=-3 : y(3x^2 - y^2)(11z^3 - 3z*r^2)
-	hrly[42][0] = (-108*x*x*y*z - 12*y*y*y*z + 48*y*z*z*z) * coeff;
-	hrly[42][1] = (-36*x*x*x*z - 36*x*y*y*z + 48*x*z*z*z) * coeff;
-	hrly[42][2] = (-36*x*x*x*y - 12*x*y*y*y + 144*x*y*z*z) * coeff;
-	hrly[42][3] = (-36*x*x*y*z + 60*y*y*y*z - 48*y*z*z*z) * coeff;
-	hrly[42][4] = (-18*x*x*x*x - 36*x*x*y*y + 72*x*x*z*z + 30*y*y*y*y - 72*y*y*z*z) * coeff;
-	hrly[42][5] = (144*x*x*y*z - 48*y*y*y*z) * coeff;
-
-	//m=4 : (x^4 - 6x^2*y^2 + y^4)(11z^2 - r^2)
-	coeff = sqrt(91.0 / ModuleBase::PI) / 32.0;
-	hrly[43][0] = (-30*x*x*x*x + 60*x*x*y*y + 120*x*x*z*z + 10*y*y*y*y - 120*y*y*z*z) * coeff;
-	hrly[43][1] = (40*x*x*x*y + 40*x*y*y*y - 240*x*y*z*z) * coeff;
-	hrly[43][2] = (80*x*x*x*z - 240*x*y*y*z) * coeff;
-	hrly[43][3] = (10*x*x*x*x + 60*x*x*y*y - 120*x*x*z*z - 30*y*y*y*y + 120*y*y*z*z) * coeff;
-	hrly[43][4] = (-240*x*x*y*z + 80*y*y*y*z) * coeff;
-	hrly[43][5] = (20*x*x*x*x - 120*x*x*y*y + 20*y*y*y*y) * coeff;
-
-	//m=-4 : xy(x^2 - y^2)(11z^2 - r^2)
-	hrly[44][0] = (-20*x*x*x*y + 60*x*y*z*z) * coeff;
-	hrly[44][1] = (-5*x*x*x*x + 30*x*x*z*z + 5*y*y*y*y - 30*y*y*z*z) * coeff;
-	hrly[44][2] = (60*x*x*y*z - 20*y*y*y*z) * coeff;
-	hrly[44][3] = (20*x*y*y*y - 60*x*y*z*z) * coeff;
-	hrly[44][4] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
-	hrly[44][5] = (20*x*x*x*y - 20*x*y*y*y) * coeff;
-
-	//m=5 : x(x^4 - 10x^2*y^2 + 5y^4) * z
-	coeff = sqrt(1001.0 / 2.0 / ModuleBase::PI) / 16.0;
-	hrly[45][0] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
-	hrly[45][1] = (-60*x*x*y*z + 20*y*y*y*z) * coeff;
-	hrly[45][2] = (5*x*x*x*x - 30*x*x*y*y + 5*y*y*y*y) * coeff;
-	hrly[45][3] = (-20*x*x*x*z + 60*x*y*y*z) * coeff;
-	hrly[45][4] = (-20*x*x*x*y + 20*x*y*y*y) * coeff;
-	hrly[45][5] = 0.0;
-
-	//m=-5 : y(5x^4 - 10x^2*y^2 + y^4) * z
-	hrly[46][0] = (60*x*x*y*z - 20*y*y*y*z) * coeff;
-	hrly[46][1] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
-	hrly[46][2] = (20*x*x*x*y - 20*x*y*y*y) * coeff;
-	hrly[46][3] = (-60*x*x*y*z + 20*y*y*y*z) * coeff;
-	hrly[46][4] = (5*x*x*x*x - 30*x*x*y*y + 5*y*y*y*y) * coeff;
-	hrly[46][5] = 0.0;
-
-	//m=6 : (x^6 - 15x^4*y^2 + 15x^2*y^4 - y^6)
-	coeff = sqrt(3003.0 / ModuleBase::PI) / 32.0;
-	hrly[47][0] = (30*x*x*x*x - 180*x*x*y*y + 30*y*y*y*y) * coeff;
-	hrly[47][1] = (-120*x*x*x*y + 120*x*y*y*y) * coeff;
-	hrly[47][2] = 0.0;
-	hrly[47][3] = (-30*x*x*x*x + 180*x*x*y*y - 30*y*y*y*y) * coeff;
-	hrly[47][4] = 0.0;
-	hrly[47][5] = 0.0;
-
-	//m=-6 : xy(3x^4 - 10x^2*y^2 + 3y^4)
-	hrly[48][0] = (60*x*x*x*y - 60*x*y*y*y) * coeff;
-	hrly[48][1] = (15*x*x*x*x - 90*x*x*y*y + 15*y*y*y*y) * coeff;
-	hrly[48][2] = 0.0;
-	hrly[48][3] = (-60*x*x*x*y + 60*x*y*y*y) * coeff;
-	hrly[48][4] = 0.0;
-	hrly[48][5] = 0.0;
-
-	if (Lmax == 6) return;
-
-	/***************************
-			 L > 6
-	***************************/
-	ModuleBase::WARNING_QUIT("hes_rl_sph_harm","l>6 not implemented!");
-
-
-	return;
+    hrly.resize( (Lmax+1)*(Lmax+1), std::vector<double>(6) );
+
+    double radius2 = x*x+y*y+z*z;
+    double coeff = 0.0;
+
+    //begin calculation
+    /***************************
+             L = 0
+    ***************************/
+    hrly[0][0] = hrly[0][1] = hrly[0][2] = 0.0;
+    hrly[0][3] = hrly[0][4] = hrly[0][5] = 0.0;
+    if (Lmax == 0) return;
+
+    /***************************
+             L = 1
+    ***************************/
+    hrly[1][0] = hrly[1][1] = hrly[1][2] = 0.0;
+    hrly[1][3] = hrly[1][4] = hrly[1][5] = 0.0;
+
+    hrly[2][0] = hrly[2][1] = hrly[2][2] = 0.0;
+    hrly[2][3] = hrly[2][4] = hrly[2][5] = 0.0;
+
+    hrly[3][0] = hrly[3][1] = hrly[3][2] = 0.0;
+    hrly[3][3] = hrly[3][4] = hrly[3][5] = 0.0;
+
+    if (Lmax == 1) return;
+
+    /***************************
+             L = 2
+    ***************************/
+    //m=0 : 3z^2-r^2
+    coeff = sqrt(5.0 / ModuleBase::PI) / 4.0;
+    hrly[4][0] = hrly[4][3] = -2.0 * coeff;
+    hrly[4][5] = 4.0 * coeff;
+    hrly[4][1] = hrly[4][2] = hrly[4][4] = 0.0;
+
+    //m=1 : xz
+    coeff = sqrt(15.0 / ModuleBase::PI) / 2.0;
+    hrly[5][2] = coeff;
+    hrly[5][0] = hrly[5][1] = 0.0;
+    hrly[5][3] = hrly[5][4] = hrly[5][5] = 0.0;
+
+    //m=-1 : yz
+    hrly[6][4] = coeff;
+    hrly[6][0] = hrly[6][1] = 0.0;
+    hrly[6][2] = hrly[6][3] = hrly[6][5] = 0.0;
+
+    //m=-2 : xy
+    hrly[8][1] = coeff;
+    hrly[8][0] = hrly[8][2] = 0.0;
+    hrly[8][3] = hrly[8][4] = hrly[8][5] = 0.0;
+
+    //m=2 : (x^2-y^2)
+    coeff = sqrt(15.0 / ModuleBase::PI) / 4.0;
+    hrly[7][0] =  2.0 * coeff;
+    hrly[7][3] = -2.0 * coeff;
+    hrly[7][1] = hrly[7][2] = 0.0;
+    hrly[7][4] = hrly[7][5] = 0.0;
+
+    if (Lmax == 2) return;
+
+    /***************************
+             L = 3
+    ***************************/
+    //m=0 : (5z^3-3zr^2)
+    coeff = sqrt(7.0 / ModuleBase::PI) / 4.0;
+    hrly[9][0] = hrly[9][3] = -6.0 * z * coeff;
+    hrly[9][1] =  0.0;
+    hrly[9][2] = -6.0 * x * coeff;
+    hrly[9][4] = -6.0 * y * coeff;
+    hrly[9][5] = 12.0 * z * coeff;
+
+    //m=1 : x(5z^2-r^2)
+    coeff = sqrt(21.0 / 2.0 / ModuleBase::PI) / 4.0;
+    hrly[10][0] = -6.0 * x * coeff;
+    hrly[10][1] = -2.0 * y * coeff;
+    hrly[10][2] =  8.0 * z * coeff;
+    hrly[10][3] = -2.0 * x * coeff;
+    hrly[10][4] =  0.0;
+    hrly[10][5] =  8.0 * x * coeff;
+
+    //m=-1 : y(5z^2-r^2)
+    hrly[11][0] = -2.0 * y * coeff;
+    hrly[11][1] = -2.0 * x * coeff;
+    hrly[11][2] =  0.0;
+    hrly[11][3] = -6.0 * y * coeff;
+    hrly[11][4] =  8.0 * z * coeff;
+    hrly[11][5] =  8.0 * y * coeff;
+
+    //m=2 : (x^2-y^2)z
+    coeff = sqrt(105.0 / ModuleBase::PI) / 4.0;
+    hrly[12][0] =  2.0 * z * coeff;
+    hrly[12][1] =  0.0;
+    hrly[12][2] =  2.0 * x * coeff;
+    hrly[12][3] = -hrly[12][0];
+    hrly[12][4] = -2.0 * y * coeff;
+    hrly[12][5] =  0.0;
+
+    //m=-2 : xyz
+    coeff = sqrt(105.0 / ModuleBase::PI) / 2.0;
+    hrly[13][0] = 0.0;
+    hrly[13][1] = z * coeff;
+    hrly[13][2] = y * coeff;
+    hrly[13][3] = 0.0;
+    hrly[13][4] = x * coeff;
+    hrly[13][5] = 0.0;
+
+    //m=3 : x(x^2-3y^2)
+    coeff = sqrt(35.0 / 2.0 / ModuleBase::PI) / 4.0;
+    hrly[14][0] =  6.0 * x * coeff;
+    hrly[14][1] = -6.0 * y * coeff;
+    hrly[14][2] = 0.0;
+    hrly[14][3] = -hrly[14][0];
+    hrly[14][4] = 0.0;
+    hrly[14][5] = 0.0;
+
+    //m=-3 : y(3x^2-y^2)
+    hrly[15][0] =  6.0 * y * coeff;
+    hrly[15][1] =  6.0 * x * coeff;
+    hrly[15][2] =  0.0;
+    hrly[15][3] = -hrly[15][0];
+    hrly[15][4] =  0.0;
+    hrly[15][5] =  0.0;
+
+    if (Lmax == 3) return;
+
+    /***************************
+             L = 4
+    ***************************/
+    //m=0 : (35z^4 - 30z^2r^2 + 3r^4)
+    coeff = sqrt(1.0 / ModuleBase::PI) * 3.0 / 16.0;
+    hrly[16][0] =  12.0 * (3.0 * x*x + y*y - 4.0 * z*z) * coeff;
+    hrly[16][1] =  24.0 * x * y * coeff;
+    hrly[16][2] = -96.0 * x * z * coeff;
+    hrly[16][3] =  12.0 * (x*x + 3.0 * y*y - 4.0 * z*z) * coeff;
+    hrly[16][4] = -96.0 * y * z * coeff;
+    hrly[16][5] = -48.0 * (x*x + y*y -2.0 * z*z) * coeff;
+
+    //m=1 : x(7z^3 - 3zr^2)
+    coeff = 3.0 / 4.0 * sqrt(5.0 / 2.0 / ModuleBase::PI);
+    hrly[17][0] = -18.0 * x * z * coeff;
+    hrly[17][1] =  -6.0 * y * z * coeff;
+    hrly[17][2] =  -3.0 * (3.0 * x*x + y*y  - 4.0 * z*z) * coeff;
+    hrly[17][3] =  -6.0 * x * z * coeff;
+    hrly[17][4] =  -6.0 * x * y * coeff;
+    hrly[17][5] =  24.0 * x * z * coeff;
+
+    //m=-1 : y(7z^3 - 3zr^2)
+    hrly[18][0] =  -6.0 * y * z * coeff;
+    hrly[18][1] =  -6.0 * x * z * coeff;
+    hrly[18][2] =  -6.0 * x * y * coeff;
+    hrly[18][3] = -18.0 * y * z * coeff;
+    hrly[18][4] =  -3.0 * (x*x + 3.0 * y*y  - 4.0 * z*z) * coeff;
+    hrly[18][5] =  24.0 * y * z * coeff;
+
+    //m=2 : (x^2 - y^2)(7z^2 - r^2)
+    coeff = 3.0 / 8.0 * sqrt(5.0 / ModuleBase::PI);
+    hrly[19][0] = -12.0 * (x*x - z*z) * coeff;
+    hrly[19][1] =  0.0;
+    hrly[19][2] =  24.0 * x * z * coeff;
+    hrly[19][3] =  12.0 * (y*y - z*z) * coeff;
+    hrly[19][4] = -24.0 * y * z * coeff;
+    hrly[19][5] =  12.0 * (x*x - y*y) * coeff;
+
+    //m=-2 : xy(7z^2 - r^2)
+    coeff = 3.0 / 4.0 * sqrt(5.0 / ModuleBase::PI);
+    hrly[20][0] = -6.0 * x * y * coeff;
+    hrly[20][1] = -3.0 * (x*x + y*y - 2.0 * z*z) * coeff;
+    hrly[20][2] =  2.0 * y * z * coeff;
+    hrly[20][3] =  hrly[20][0];
+    hrly[20][4] = 12.0 * x * z * coeff;
+    hrly[20][5] = 12.0 * x * y * coeff;
+
+    //m=3 : x(x^2-3y^2)z
+    coeff = 3.0 / 4.0 * sqrt(35.0 / 2.0 / ModuleBase::PI);
+    hrly[21][0] =  6.0 * x * z * coeff;
+    hrly[21][1] = -6.0 * y * z * coeff;
+    hrly[21][2] =  3.0 * (x*x - y*y) * coeff;
+    hrly[21][3] = -6.0 * x * z * coeff;
+    hrly[21][4] = -6.0 * x * y * coeff;
+    hrly[21][5] =  0.0;
+
+    //m=-3 : y(3x^2-y^2)z
+    hrly[22][0] =  6.0 * y * z * coeff;
+    hrly[22][1] =  6.0 * x * z * coeff;
+    hrly[22][2] =  6.0 * x * y * coeff;
+    hrly[22][3] = -6.0 * y * z * coeff;
+    hrly[22][4] =  3.0 * (x*x - y*y) * coeff;
+    hrly[22][5] =  0.0;
+
+    //m=4 : x^4 + y^4 - 6 x^2y^2
+    coeff = 3.0 / 16.0 * sqrt(35.0 / ModuleBase::PI);
+    hrly[23][0] =  12.0 * (x*x - y*y) * coeff;
+    hrly[23][1] = -24.0 * x * y * coeff;
+    hrly[23][2] =   0.0;
+    hrly[23][3] =  -hrly[23][0];
+    hrly[23][4] =   0.0;
+    hrly[23][5] =   0.0;
+
+    //m=-4 : xy(x^2 - y^2)
+    coeff = 3.0 / 4.0 * sqrt(35.0 / ModuleBase::PI);
+    hrly[24][0] =  6.0 * x * y * coeff;
+    hrly[24][1] =  3.0 * (x*x - y*y) * coeff;
+    hrly[24][2] =  0.0;
+    hrly[24][3] = -hrly[24][0];
+    hrly[24][4] =  0.0;
+    hrly[24][5] =  0.0;
+
+    if (Lmax == 4) return;
+
+    /***************************
+             L = 5
+    ***************************/
+    //m=0 : (63z^5 - 70z^3*r^2 + 15z*r^4)
+    coeff = sqrt(11.0 / ModuleBase::PI) / 16.0;
+    hrly[25][0] = (180*x*x*z + 60*y*y*z - 80*z*z*z) * coeff;
+    hrly[25][1] = (120*x*y*z) * coeff;
+    hrly[25][2] = (60*x*x*x + 60*x*y*y - 240*x*z*z) * coeff;
+    hrly[25][3] = (60*x*x*z + 180*y*y*z - 80*z*z*z) * coeff;
+    hrly[25][4] = (60*x*x*y + 60*y*y*y - 240*y*z*z) * coeff;
+    hrly[25][5] = (-240*x*x*z - 240*y*y*z + 160*z*z*z) * coeff;
+
+    //m=1 : x(21z^4 - 14z^2*r^2 + r^4)
+    coeff = sqrt(165.0 / 2.0 / ModuleBase::PI) / 16.0;
+    hrly[26][0] = (20*x*x*x + 12*x*y*y - 72*x*z*z) * coeff;
+    hrly[26][1] = (12*x*x*y + 4*y*y*y - 24*y*z*z) * coeff;
+    hrly[26][2] = (-72*x*x*z - 24*y*y*z + 32*z*z*z) * coeff;
+    hrly[26][3] = (4*x*x*x + 12*x*y*y - 24*x*z*z) * coeff;
+    hrly[26][4] = (-48*x*y*z) * coeff;
+    hrly[26][5] = (-24*x*x*x - 24*x*y*y + 96*x*z*z) * coeff;
+
+    //m=-1 : y(21z^4 - 14z^2*r^2 + r^4)
+    hrly[27][0] = (12*x*x*y + 4*y*y*y - 24*y*z*z) * coeff;
+    hrly[27][1] = (4*x*x*x + 12*x*y*y - 24*x*z*z) * coeff;
+    hrly[27][2] = (-48*x*y*z) * coeff;
+    hrly[27][3] = (12*x*x*y + 20*y*y*y - 72*y*z*z) * coeff;
+    hrly[27][4] = (-24*x*x*z - 72*y*y*z + 32*z*z*z) * coeff;
+    hrly[27][5] = (-24*x*x*y - 24*y*y*y + 96*y*z*z) * coeff;
+
+    //m=2 : (x^2 - y^2)(3z^3 - z*r^2)
+    coeff = sqrt(1155.0 / ModuleBase::PI) / 8.0;
+    hrly[28][0] = (-12*x*x*z + 4*z*z*z) * coeff;
+    hrly[28][1] = 0.0;
+    hrly[28][2] = (-4*x*x*x + 12*x*z*z) * coeff;
+    hrly[28][3] = (12*y*y*z - 4*z*z*z) * coeff;
+    hrly[28][4] = (4*y*y*y - 12*y*z*z) * coeff;
+    hrly[28][5] = (12*x*x*z - 12*y*y*z) * coeff;
+
+    //m=-2 : xy(3z^3 - z*r^2)
+    hrly[29][0] = (-6*x*y*z) * coeff;
+    hrly[29][1] = (-3*x*x*z - 3*y*y*z + 2*z*z*z) * coeff;
+    hrly[29][2] = (-3*x*x*y - y*y*y + 6*y*z*z) * coeff;
+    hrly[29][3] = (-6*x*y*z) * coeff;
+    hrly[29][4] = (-x*x*x - 3*x*y*y + 6*x*z*z) * coeff;
+    hrly[29][5] = (12*x*y*z) * coeff;
+
+    //m=3 : x(x^2 - 3y^2)(9z^2 - r^2)
+    coeff = sqrt(385.0 / 2.0 / ModuleBase::PI) / 16.0;
+    hrly[30][0] = (-20*x*x*x + 12*x*y*y + 48*x*z*z) * coeff;
+    hrly[30][1] = (12*x*x*y + 12*y*y*y - 48*y*z*z) * coeff;
+    hrly[30][2] = (48*x*x*z - 48*y*y*z) * coeff;
+    hrly[30][3] = (4*x*x*x + 36*x*y*y - 48*x*z*z) * coeff;
+    hrly[30][4] = (-96*x*y*z) * coeff;
+    hrly[30][5] = (16*x*x*x - 48*x*y*y) * coeff;
+
+    //m=-3 : y(3x^2 - y^2)(9z^2 - r^2)
+    hrly[31][0] = (-36*x*x*y - 4*y*y*y + 48*y*z*z) * coeff;
+    hrly[31][1] = (-12*x*x*x - 12*x*y*y + 48*x*z*z) * coeff;
+    hrly[31][2] = (96*x*y*z) * coeff;
+    hrly[31][3] = (-12*x*x*y + 20*y*y*y - 48*y*z*z) * coeff;
+    hrly[31][4] = (48*x*x*z - 48*y*y*z) * coeff;
+    hrly[31][5] = (48*x*x*y - 16*y*y*y) * coeff;
+
+    //m=4 : (x^4 - 6x^2*y^2 + y^4) * z
+    coeff = sqrt(385.0 / ModuleBase::PI) / 16.0;
+    hrly[32][0] = (12*x*x*z - 12*y*y*z) * coeff;
+    hrly[32][1] = (-24*x*y*z) * coeff;
+    hrly[32][2] = (4*x*x*x - 12*x*y*y) * coeff;
+    hrly[32][3] = (-12*x*x*z + 12*y*y*z) * coeff;
+    hrly[32][4] = (-12*x*x*y + 4*y*y*y) * coeff;
+    hrly[32][5] = 0.0;
+
+    //m=-4 : xy(x^2 - y^2) * z
+    hrly[33][0] = (6*x*y*z) * coeff;
+    hrly[33][1] = (3*x*x*z - 3*y*y*z) * coeff;
+    hrly[33][2] = (3*x*x*y - y*y*y) * coeff;
+    hrly[33][3] = (-6*x*y*z) * coeff;
+    hrly[33][4] = (x*x*x - 3*x*y*y) * coeff;
+    hrly[33][5] = 0.0;
+
+    //m=5 : x(x^4 - 10x^2*y^2 + 5y^4)
+    coeff = sqrt(77.0 / 2.0 / ModuleBase::PI) / 16.0;
+    hrly[34][0] =  (20.0 * x*x*x - 60.0 * x * y*y) * coeff;
+    hrly[34][1] =  (-60.0 * x*x * y + 20.0 * y*y*y) * coeff;
+    hrly[34][2] =  0.0;
+    hrly[34][3] =  (-20.0 * x*x*x + 60.0 * x * y*y) * coeff;
+    hrly[34][4] =  0.0;
+    hrly[34][5] =  0.0;
+
+    //m=-5 : y(5x^4 - 10x^2*y^2 + y^4)
+    hrly[35][0] =  (60.0 * x*x * y - 20.0 * y*y*y) * coeff;
+    hrly[35][1] =  (20.0 * x*x*x - 60.0 * x * y*y) * coeff;
+    hrly[35][2] =  0.0;
+    hrly[35][3] =  (-60.0 * x*x * y + 20.0 * y*y*y) * coeff;
+    hrly[35][4] =  0.0;
+    hrly[35][5] =  0.0;
+
+    if (Lmax == 5) return;
+
+    /***************************
+             L = 6
+    ***************************/
+    //m=0 : (231z^6 - 315z^4*r^2 + 105z^2*r^4 - 5r^6)
+    coeff = sqrt(13.0 / ModuleBase::PI) / 32.0;
+    hrly[36][0] = (-150*x*x*x*x - 180*x*x*y*y + 1080*x*x*z*z - 30*y*y*y*y + 360*y*y*z*z - 240*z*z*z*z) * coeff;
+    hrly[36][1] = (-120*x*x*x*y - 120*x*y*y*y + 720*x*y*z*z) * coeff;
+    hrly[36][2] = (720*x*x*x*z + 720*x*y*y*z - 960*x*z*z*z) * coeff;
+    hrly[36][3] = (-30*x*x*x*x - 180*x*x*y*y + 360*x*x*z*z - 150*y*y*y*y + 1080*y*y*z*z - 240*z*z*z*z) * coeff;
+    hrly[36][4] = (720*x*x*y*z + 720*y*y*y*z - 960*y*z*z*z) * coeff;
+    hrly[36][5] = (180*x*x*x*x + 360*x*x*y*y - 1440*x*x*z*z + 180*y*y*y*y - 1440*y*y*z*z + 480*z*z*z*z) * coeff;
+
+    //m=1 : x(33z^5 - 30z^3*r^2 + 5z*r^4)
+    coeff = sqrt(273.0 / 2.0 / ModuleBase::PI) / 16.0;
+    hrly[37][0] = (100*x*x*x*z + 60*x*y*y*z - 120*x*z*z*z) * coeff;
+    hrly[37][1] = (60*x*x*y*z + 20*y*y*y*z - 40*y*z*z*z) * coeff;
+    hrly[37][2] = (25*x*x*x*x + 30*x*x*y*y - 180*x*x*z*z + 5*y*y*y*y - 60*y*y*z*z + 40*z*z*z*z) * coeff;
+    hrly[37][3] = (20*x*x*x*z + 60*x*y*y*z - 40*x*z*z*z) * coeff;
+    hrly[37][4] = (20*x*x*x*y + 20*x*y*y*y - 120*x*y*z*z) * coeff;
+    hrly[37][5] = (-120*x*x*x*z - 120*x*y*y*z + 160*x*z*z*z) * coeff;
+
+    //m=-1 : y(33z^5 - 30z^3*r^2 + 5z*r^4)
+    hrly[38][0] = (60*x*x*y*z + 20*y*y*y*z - 40*y*z*z*z) * coeff;
+    hrly[38][1] = (20*x*x*x*z + 60*x*y*y*z - 40*x*z*z*z) * coeff;
+    hrly[38][2] = (20*x*x*x*y + 20*x*y*y*y - 120*x*y*z*z) * coeff;
+    hrly[38][3] = (60*x*x*y*z + 100*y*y*y*z - 120*y*z*z*z) * coeff;
+    hrly[38][4] = (5*x*x*x*x + 30*x*x*y*y - 60*x*x*z*z + 25*y*y*y*y - 180*y*y*z*z + 40*z*z*z*z) * coeff;
+    hrly[38][5] = (-120*x*x*y*z - 120*y*y*y*z + 160*y*z*z*z) * coeff;
+
+    //m=2 : (x^2 - y^2)(33z^4 - 18z^2*r^2 + r^4)
+    coeff = sqrt(1365.0 / ModuleBase::PI) / 32.0;
+    hrly[39][0] = (30*x*x*x*x + 12*x*x*y*y - 192*x*x*z*z - 2*y*y*y*y + 32*z*z*z*z) * coeff;
+    hrly[39][1] = (8*x*x*x*y - 8*x*y*y*y) * coeff;
+    hrly[39][2] = (-128*x*x*x*z + 128*x*z*z*z) * coeff;
+    hrly[39][3] = (2*x*x*x*x - 12*x*x*y*y - 30*y*y*y*y + 192*y*y*z*z - 32*z*z*z*z) * coeff;
+    hrly[39][4] = (128*y*y*y*z - 128*y*z*z*z) * coeff;
+    hrly[39][5] = (-32*x*x*x*x + 192*x*x*z*z + 32*y*y*y*y - 192*y*y*z*z) * coeff;
+
+    //m=-2 : xy(33z^4 - 18z^2*r^2 + r^4)
+    hrly[40][0] = (20*x*x*x*y + 12*x*y*y*y - 96*x*y*z*z) * coeff;
+    hrly[40][1] = (20*x*x*x*x + 36*x*x*y*y - 96*x*x*z*z + 20*y*y*y*y - 96*y*y*z*z + 32*z*z*z*z) * coeff;
+    hrly[40][2] = (-96*x*x*y*z - 32*y*y*y*z + 64*y*z*z*z) * coeff;
+    hrly[40][3] = (12*x*x*x*y + 20*x*y*y*y - 96*x*y*z*z) * coeff;
+    hrly[40][4] = (-32*x*x*x*z - 96*x*y*y*z + 64*x*z*z*z) * coeff;
+    hrly[40][5] = (-32*x*x*x*y - 32*x*y*y*y + 192*x*y*z*z) * coeff;
+
+    //m=3 : x(x^2 - 3y^2)(11z^3 - 3z*r^2)
+    coeff = sqrt(1365.0 / ModuleBase::PI) / 16.0;
+    hrly[41][0] = (-60*x*x*x*z + 36*x*y*y*z + 48*x*z*z*z) * coeff;
+    hrly[41][1] = (36*x*x*y*z + 36*y*y*y*z - 48*y*z*z*z) * coeff;
+    hrly[41][2] = (-30*x*x*x*x + 36*x*x*y*y + 72*x*x*z*z + 18*y*y*y*y - 72*y*y*z*z) * coeff;
+    hrly[41][3] = (12*x*x*x*z + 108*x*y*y*z - 48*x*z*z*z) * coeff;
+    hrly[41][4] = (12*x*x*x*y + 36*x*y*y*y - 144*x*y*z*z) * coeff;
+    hrly[41][5] = (48*x*x*x*z - 144*x*y*y*z) * coeff;
+
+    //m=-3 : y(3x^2 - y^2)(11z^3 - 3z*r^2)
+    hrly[42][0] = (-108*x*x*y*z - 12*y*y*y*z + 48*y*z*z*z) * coeff;
+    hrly[42][1] = (-36*x*x*x*z - 36*x*y*y*z + 48*x*z*z*z) * coeff;
+    hrly[42][2] = (-36*x*x*x*y - 12*x*y*y*y + 144*x*y*z*z) * coeff;
+    hrly[42][3] = (-36*x*x*y*z + 60*y*y*y*z - 48*y*z*z*z) * coeff;
+    hrly[42][4] = (-18*x*x*x*x - 36*x*x*y*y + 72*x*x*z*z + 30*y*y*y*y - 72*y*y*z*z) * coeff;
+    hrly[42][5] = (144*x*x*y*z - 48*y*y*y*z) * coeff;
+
+    //m=4 : (x^4 - 6x^2*y^2 + y^4)(11z^2 - r^2)
+    coeff = sqrt(91.0 / ModuleBase::PI) / 32.0;
+    hrly[43][0] = (-30*x*x*x*x + 60*x*x*y*y + 120*x*x*z*z + 10*y*y*y*y - 120*y*y*z*z) * coeff;
+    hrly[43][1] = (40*x*x*x*y + 40*x*y*y*y - 240*x*y*z*z) * coeff;
+    hrly[43][2] = (80*x*x*x*z - 240*x*y*y*z) * coeff;
+    hrly[43][3] = (10*x*x*x*x + 60*x*x*y*y - 120*x*x*z*z - 30*y*y*y*y + 120*y*y*z*z) * coeff;
+    hrly[43][4] = (-240*x*x*y*z + 80*y*y*y*z) * coeff;
+    hrly[43][5] = (20*x*x*x*x - 120*x*x*y*y + 20*y*y*y*y) * coeff;
+
+    //m=-4 : xy(x^2 - y^2)(11z^2 - r^2)
+    hrly[44][0] = (-20*x*x*x*y + 60*x*y*z*z) * coeff;
+    hrly[44][1] = (-5*x*x*x*x + 30*x*x*z*z + 5*y*y*y*y - 30*y*y*z*z) * coeff;
+    hrly[44][2] = (60*x*x*y*z - 20*y*y*y*z) * coeff;
+    hrly[44][3] = (20*x*y*y*y - 60*x*y*z*z) * coeff;
+    hrly[44][4] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
+    hrly[44][5] = (20*x*x*x*y - 20*x*y*y*y) * coeff;
+
+    //m=5 : x(x^4 - 10x^2*y^2 + 5y^4) * z
+    coeff = sqrt(1001.0 / 2.0 / ModuleBase::PI) / 16.0;
+    hrly[45][0] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
+    hrly[45][1] = (-60*x*x*y*z + 20*y*y*y*z) * coeff;
+    hrly[45][2] = (5*x*x*x*x - 30*x*x*y*y + 5*y*y*y*y) * coeff;
+    hrly[45][3] = (-20*x*x*x*z + 60*x*y*y*z) * coeff;
+    hrly[45][4] = (-20*x*x*x*y + 20*x*y*y*y) * coeff;
+    hrly[45][5] = 0.0;
+
+    //m=-5 : y(5x^4 - 10x^2*y^2 + y^4) * z
+    hrly[46][0] = (60*x*x*y*z - 20*y*y*y*z) * coeff;
+    hrly[46][1] = (20*x*x*x*z - 60*x*y*y*z) * coeff;
+    hrly[46][2] = (20*x*x*x*y - 20*x*y*y*y) * coeff;
+    hrly[46][3] = (-60*x*x*y*z + 20*y*y*y*z) * coeff;
+    hrly[46][4] = (5*x*x*x*x - 30*x*x*y*y + 5*y*y*y*y) * coeff;
+    hrly[46][5] = 0.0;
+
+    //m=6 : (x^6 - 15x^4*y^2 + 15x^2*y^4 - y^6)
+    coeff = sqrt(3003.0 / ModuleBase::PI) / 32.0;
+    hrly[47][0] = (30*x*x*x*x - 180*x*x*y*y + 30*y*y*y*y) * coeff;
+    hrly[47][1] = (-120*x*x*x*y + 120*x*y*y*y) * coeff;
+    hrly[47][2] = 0.0;
+    hrly[47][3] = (-30*x*x*x*x + 180*x*x*y*y - 30*y*y*y*y) * coeff;
+    hrly[47][4] = 0.0;
+    hrly[47][5] = 0.0;
+
+    //m=-6 : xy(3x^4 - 10x^2*y^2 + 3y^4)
+    hrly[48][0] = (60*x*x*x*y - 60*x*y*y*y) * coeff;
+    hrly[48][1] = (15*x*x*x*x - 90*x*x*y*y + 15*y*y*y*y) * coeff;
+    hrly[48][2] = 0.0;
+    hrly[48][3] = (-60*x*x*x*y + 60*x*y*y*y) * coeff;
+    hrly[48][4] = 0.0;
+    hrly[48][5] = 0.0;
+
+    if (Lmax == 6) return;
+
+    /***************************
+             L > 6
+    ***************************/
+    ModuleBase::WARNING_QUIT("hes_rl_sph_harm","l>6 not implemented!");
+
+
+    return;
 }
 void Ylm::set_coefficients (){};
 /*
 void Ylm::test1 (void)
 {
-	ModuleBase::Vector3<double> R (20.0, 0.0, 0.0);
-	double xdr = R.x/R.norm();
-	double ydr = R.y/R.norm();
-	double zdr = R.z/R.norm();
-	const int L = 9;
-	const double rl = std::pow( R.norm(), L);
-	std::cout << " rl=" << rl << std::endl;
-	Ylm::set_coefficients();
-
-	int nu = 100;
-
-	// Peize Lin change rlya 2016-08-26
-	std::vector<double> rlya;
-	double rlyb[400];
-	ZEROS( rlyb, 400);
+    ModuleBase::Vector3<double> R (20.0, 0.0, 0.0);
+    double xdr = R.x/R.norm();
+    double ydr = R.y/R.norm();
+    double zdr = R.z/R.norm();
+    const int L = 9;
+    const double rl = std::pow( R.norm(), L);
+    std::cout << " rl=" << rl << std::endl;
+    Ylm::set_coefficients();
+
+    int nu = 100;
+
+    // Peize Lin change rlya 2016-08-26
+    std::vector<double> rlya;
+    double rlyb[400];
+    ZEROS( rlyb, 400);
 
 //	Ylm::sph_harm (9, xdr, ydr, zdr, rlya);
-	Ylm::rl_sph_harm (L, xdr, ydr, zdr, rlya);
+    Ylm::rl_sph_harm (L, xdr, ydr, zdr, rlya);
 //	Ylm::rlylm (10, R.x, R.y, R.z, rlyb);
-	Ylm::get_ylm_real (L+1, R, rlyb);
-
-	for (int i=0; i < nu; i++)
-	{
-	//	std::cout << "\ni= " << i << " rlya = " << rlya[i] << " rlyb = " << rlyb[i] << std::endl;
-		double diff = fabs(rlya[i]-rlyb[i]);
-		if (diff > 1e-8)
-		{
-			std::cout << "Ylm::test1, error is too large!" << std::endl;
-			//WARNING_QUIT ("Ylm::test1","error is too large!");
-			exit(0);
-		}
-	}
-	return;
+    Ylm::get_ylm_real (L+1, R, rlyb);
+
+    for (int i=0; i < nu; i++)
+    {
+    //	std::cout << "\ni= " << i << " rlya = " << rlya[i] << " rlyb = " << rlyb[i] << std::endl;
+        double diff = fabs(rlya[i]-rlyb[i]);
+        if (diff > 1e-8)
+        {
+            std::cout << "Ylm::test1, error is too large!" << std::endl;
+            //WARNING_QUIT ("Ylm::test1","error is too large!");
+            exit(0);
+        }
+    }
+    return;
 }
 */
 /*
 void Ylm::test2 (void)
 {
-	ModuleBase::Vector3<double> R (0.1,-0.2,0.5);
-	Ylm::set_coefficients();
-
-	//int nu = 100;
-
-	std::vector<double> rlya;
-	double rlyb[400];
-
-	std::vector<std::vector<double>> grlya;
-	double grlyb[400][3];
-
-	Ylm::grad_rl_sph_harm (9, R.x, R.y, R.z, rlya, grlya);
-	Ylm::rlylm (10, R.x, R.y, R.z, rlyb, grlyb);
-
-	for (int i = 0; i < 100; i++)
-	{
-		double diffx = fabs(grlya[i][2]-grlyb[i][2]);
-		if (diffx > 1e-8)
-		{
-			std::cout << "Ylm::test2, Large error in Direv X!" << std::endl;
-			//WARNING_QUIT ("Ylm::test2","Large error in Direv X!");
-			exit(0);
-		}
-	}
-	return;
+    ModuleBase::Vector3<double> R (0.1,-0.2,0.5);
+    Ylm::set_coefficients();
+
+    //int nu = 100;
+
+    std::vector<double> rlya;
+    double rlyb[400];
+
+    std::vector<std::vector<double>> grlya;
+    double grlyb[400][3];
+
+    Ylm::grad_rl_sph_harm (9, R.x, R.y, R.z, rlya, grlya);
+    Ylm::rlylm (10, R.x, R.y, R.z, rlyb, grlyb);
+
+    for (int i = 0; i < 100; i++)
+    {
+        double diffx = fabs(grlya[i][2]-grlyb[i][2]);
+        if (diffx > 1e-8)
+        {
+            std::cout << "Ylm::test2, Large error in Direv X!" << std::endl;
+            //WARNING_QUIT ("Ylm::test2","Large error in Direv X!");
+            exit(0);
+        }
+    }
+    return;
 }
 */
 
 void Ylm::rlylm
 (
- 	const int Lmax, //max momentum of l + 1
- 	const double x,
-	const double y,
-	const double z,
-	double rly[],
-	double grly[][3]
+    const int Lmax, //max momentum of l + 1
+    const double x,
+    const double y,
+    const double z,
+    double rly[],
+    double grly[][3]
 )
 {
-	int MaxL = Lmax - 1;
-
-	assert(MaxL >= 0);
-
-	//get xy_dependence
-	assert(MaxL <= 19);
-
-	double Am[20];
-	double Bm[20];
-	double Gx_Am[20];
-	double Gx_Bm[20];
-	double Gy_Am[20];
-	double Gy_Bm[20];
-
-	ZEROS(Am, 20);
-	ZEROS(Bm, 20);
-	ZEROS(Gx_Am, 20);
-	ZEROS(Gy_Am, 20);
-
-	double x2, x3, x4, x5;
-	double y2, y3, y4, y5;
-
-	x2 = x * x;
-	x3 = x2 * x;
-	x4 = x3 * x;
-	x5 = x4 * x;
-
-	y2 = y * y;
-	y3 = y2 * y;
-	y4 = y3 * y;
-	y5 = y4 * y;
-
-	//x-y dependence
-	//Am
-	//Bm
-	for(int im = 0; im < MaxL+1; im++)
-	{
-		if(im == 0)
-		{
-			Am[0] = 1.0;
-			Bm[0] = 0.0;
-
-			Gx_Am[0] = 0.0;
-			Gy_Am[0] = 0.0;
-
-			Gx_Bm[0] = 0.0;
-			Gy_Bm[0] = 0.0;
-		}
-		else if(im == 1)
-		{
-			Am[1] = x;
-			Bm[1] = y;
-
-			Gx_Am[1] = 1.0;
-			Gy_Am[1] = 0.0;
-
-			Gx_Bm[1] = 0.0;
-			Gy_Bm[1] = 1.0;
-		}
-		else if(im == 2)
-		{
-			Am[2] = x2- y2;
-			Bm[2] = 2.0 * x * y;
-
-			Gx_Am[2] = 2.0 * x;
-			Gy_Am[2] = -2.0 * y;
-
-			Gx_Bm[2] = 2.0 * y;
-			Gy_Bm[2] = 2.0 * x;
-		}
-		else if(im == 3)
-		{
-			Am[3] = x3 - 3.0 * x * y2;
-			Bm[3] = 3.0 * x2 * y - y3;
-
-			Gx_Am[3] = 3.0 * (x2 - y2);
-			Gy_Am[3] = -6.0 * x * y;
-
-			Gx_Bm[3] = 6.0 * x * y;
-			Gy_Bm[3] = 3.0 * (x2 - y2);
-		}
-		else if(im == 4)
-		{
-			Am[4] = x4 - 6.0 * x2 * y2 + y4;
-			Bm[4] = 4.0 * (x3 * y - x * y3);
-
-			Gx_Am[4] = 4.0 * x3 - 12.0 * x * y2;
-			Gy_Am[4] = -12.0 * x2 * y + 4.0 * y3;
-
-			Gx_Bm[4] = 12.0 * x2 * y - 4.0 * y3;
-			Gy_Bm[4] = 4.0 * x3 - 12.0 * x * y2;
-		}
-		else if(im == 5)
-		{
-			Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
-			Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
-
-			Gx_Am[5] = 5.0 * x4 - 30.0 * x2 * y2 + 5.0 * y4;
-			Gy_Am[5] = 20.0 * (x * y3 - x3 * y);
-
-			Gx_Bm[5] = 20.0 * (x3 * y - x * y3);
-			Gy_Bm[5] = 5.0 * x4 - 30.0 * x2 * y2 + 5.0 * y4;
-		}
-		else
-		{
-			for(int ip = 0; ip <= im; ip++)
-			{
-				double aux = Fact(im) / Fact(ip) / Fact(im - ip);
-				Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
-				Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
-
-				if(ip > 0)
-				{
-					Gx_Am[im] += aux * ip * pow(x, ip-1) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
-					Gx_Bm[im] += aux * ip * pow(x, ip-1) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
-				}
-
-				if(ip < im)
-				{
-					Gy_Am[im] += aux * pow(x, ip) * (im - ip) * pow(y, im-ip-1) * cos( (im-ip) * ModuleBase::PI / 2.0 );
-					Gy_Bm[im] += aux * pow(x, ip) * (im - ip) * pow(y, im-ip-1) * sin( (im-ip) * ModuleBase::PI / 2.0 );
-				}
-			}
-		}
-	}
-
-	//z dependence
-	double zdep[20][20];
-	double Gx_dep[20][20];
-	double Gy_dep[20][20];
-	double Gz_dep[20][20];
-
-	for(int il = 0; il < 20; il++)
-	{
-		ZEROS(zdep[il], 20);
-		ZEROS(Gx_dep[il], 20);
-		ZEROS(Gy_dep[il], 20);
-		ZEROS(Gz_dep[il], 20);
-	}
-
-	double z2 = z * z;
-	double z3 = z2 * z;
-	double z4 = z3 * z;
-	//double z5 = z4 * z;
-
-	double r = sqrt(x*x + y*y + z*z);
-	double r2 = r * r;
-	double r3 = r2 * r;
-	double r4 = r3 * r;
-
-	for(int il = 0; il < MaxL+1; il++)
-	{
-		if(il == 0)
-		{
-			zdep[0][0] = 1.0;
-		}
-		else if(il == 1)
-		{
-			zdep[1][0] = z;
-			zdep[1][1] = 1.0;
-
-			Gz_dep[1][0] = 1.0;
-		}
-		else if(il == 2)
-		{
-			zdep[2][0] = 0.5 * (3.0 * z2 - r2);
-			Gx_dep[2][0] = -x;
-			Gy_dep[2][0] = -y;
-			Gz_dep[2][0] = 2.0 * z;
-
-			zdep[2][1] = sqrt(3.0) * z;
-			Gz_dep[2][1] = sqrt(3.0);
-
-			zdep[2][2] = sqrt(3.0) * 0.5;
-		}
-		else if(il == 3)
-		{
-			zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
-			Gx_dep[3][0] = -3.0 * x * z;
-			Gy_dep[3][0] = -3.0 * y * z;
-			Gz_dep[3][0] = 1.5 * (3.0 * z2 - r2);
-
-			zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
-			Gx_dep[3][1] = -0.5 * sqrt(6.0) * x;
-			Gy_dep[3][1] = -0.5 * sqrt(6.0) * y;
-			Gz_dep[3][1] = sqrt(6.0) * 2.0 * z;
-
-			zdep[3][2] = 0.5 * sqrt(15.0) * z;
-			Gz_dep[3][2] = 0.5 * sqrt(15.0);
-
-			zdep[3][3] = 0.25 * sqrt(10.0);
-		}
-		else if(il == 4)
-		{
-			zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
-			Gx_dep[4][0] = -7.5 * x * z2 + 1.5 * x * r2;
-			Gy_dep[4][0] = -7.5 * y * z2 + 1.5 * y * r2;
-			Gz_dep[4][0] = 10.0 * z3 - 6.0 * r2 * z;
-
-			zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
-			Gx_dep[4][1] = -1.5 * sqrt(10.0) * x * z;
-			Gy_dep[4][1] = -1.5 * sqrt(10.0) * y * z;
-			Gz_dep[4][1] = 0.75 * sqrt(10.0) * (5.0 * z2 - r2);
-
-			zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
-			Gx_dep[4][2] = -0.5 * sqrt(5.0) * x;
-			Gy_dep[4][2] = -0.5 * sqrt(5.0) * y;
-			Gz_dep[4][2] = 3.0 * sqrt(5.0) * z;
-
-			zdep[4][3] = sqrt(70.0) * 0.25 * z;
-			Gz_dep[4][3] = 0.25 * sqrt(70.0);
-
-			zdep[4][4] = sqrt(35.0) * 0.125;
-		}
-		else if(il == 5)
-		{
-			zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
-			Gx_dep[5][0] = -17.5 * x * z3 + 7.5 * x * z * r2;
-			Gy_dep[5][0] = -17.5 * y * z3 + 7.5 * y * z * r2;
-			Gz_dep[5][0] = 175.0 * 0.125 * z4 + 15.0 * 0.125 * r4 - 150.0 * 0.125 * r2 * z2;
-
-			zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
-			Gx_dep[5][1] = -3.5 * sqrt(15.0) * x * z2 + 0.5 * sqrt(15.0) * x * r2;
-			Gy_dep[5][1] = -3.5 * sqrt(15.0) * y * z2 + 0.5 * sqrt(15.0) * y * r2;
-			Gz_dep[5][1] = 7.0 * sqrt(15.0) * z3 - 3.0 * sqrt(15.0) * r2 * z;
-
-			zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
-			Gx_dep[5][2] = -0.5 * sqrt(105.0) * x * z;
-			Gy_dep[5][2] = -0.5 * sqrt(105.0) * y * z;
-			Gz_dep[5][2] = 0.25 * sqrt(105.0) * (7.0 * z2 - r2);
-
-			zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
-			Gx_dep[5][3] = -0.125 * sqrt(70.0) * x;
-			Gy_dep[5][3] = -0.125 * sqrt(70.0) * y;
-			Gz_dep[5][3] = sqrt(70.0) * z;
-
-			zdep[5][4] = 0.375 * sqrt(35.0) * z;
-			Gz_dep[5][4] = 0.375 * sqrt(35.0);
-
-			zdep[5][5] = 0.1875 * sqrt(14.0);
-		}
-		else
-		{
-			for(int im = 0; im <= il; im++)
-			{
-				int kmax = static_cast<int>( (il - im) / 2 );
-				for(int ik = 0; ik <= kmax; ik++)
-				{
-					int twok = 2 * ik;
-
-					double gamma = 0.0;
-					double aux0, aux1, aux2, aux3;
-
-					aux0 = pow(-1.0, ik) * pow(2.0, -il);
-					aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
-					aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
-					aux3 = Fact(il - twok) / Fact(il - twok - im);
-
-					gamma = aux0 * aux1 * aux2 * aux3;
-
-					assert(il - twok - im >= 0);
-					zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
-
-					if(ik > 0)
-					{
-						Gx_dep[il][im] += (ik * pow(r2, ik-1) * 2.0 * x) * pow(z, il-twok-im) * gamma;
-						Gy_dep[il][im] += (ik * pow(r2, ik-1) * 2.0 * y) * pow(z, il-twok-im) * gamma;
-					}
-
-					if(ik == 0)
-					{
-						if(il > im)
-						{
-							Gz_dep[il][im] += (il-im) * pow(z, il-im-1) * gamma;
-						}
-					}
-					else
-					{
-						if(il - twok - im == 0)
-						{
-							Gz_dep[il][im] += gamma * ik * pow(r2, ik-1) * 2.0 * z;
-						}
-						else
-						{
-							Gz_dep[il][im] += gamma * (ik * pow(r2, ik-1) * 2.0 * z * pow(z, il-twok-im)
-													+ pow(r, twok) * (il-twok-im) * pow(z, il-twok-im-1));
-						}
-					}
-				}
-
-				if(im >= 1)
-				{
-					zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-					Gx_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-					Gy_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-					Gz_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
-
-				}
-			}
-		}
-	}
-
-	//calc
-	int ic = 0;
-	for(int il = 0; il <= MaxL; il++)
-	{
-		double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
-
-		//m=0
-		rly[ic] = Am[0] * zdep[il][0] * fac;
-		grly[ic][0] = (Gx_dep[il][0] * Am[0] + zdep[il][0] * Gx_Am[0]) * fac;
-		grly[ic][1] = (Gy_dep[il][0] * Am[0] + zdep[il][0] * Gy_Am[0]) * fac;
-		grly[ic][2] = Gz_dep[il][0] * Am[0] * fac;
-
-		ic++;
-
-		//m ! = 0
-		for(int im = 1; im <= il; im++)
-		{
-			//m>0
-			rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac;
-			grly[ic][0] = (Gx_dep[il][im] * Am[im] + zdep[il][im] * Gx_Am[im]) * pow(-1.0, im) * fac;
-			grly[ic][1] = (Gy_dep[il][im] * Am[im] + zdep[il][im] * Gy_Am[im]) * pow(-1.0, im) * fac;
-			grly[ic][2] = Gz_dep[il][im] * Am[im] * pow(-1.0, im) * fac;
-
-			ic++;
-
-			//m<0
-			rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac;
-			grly[ic][0] = (Gx_dep[il][im] * Bm[im] + zdep[il][im] * Gx_Bm[im]) * pow(-1.0, im) * fac;
-			grly[ic][1] = (Gy_dep[il][im] * Bm[im] + zdep[il][im] * Gy_Bm[im]) * pow(-1.0, im) * fac;
-			grly[ic][2] = Gz_dep[il][im] * Bm[im] * pow(-1.0, im) * fac;
-
-			ic++;
-		}
-	}
-
-	return;
+    int MaxL = Lmax - 1;
+
+    assert(MaxL >= 0);
+
+    //get xy_dependence
+    assert(MaxL <= 19);
+
+    double Am[20];
+    double Bm[20];
+    double Gx_Am[20];
+    double Gx_Bm[20];
+    double Gy_Am[20];
+    double Gy_Bm[20];
+
+    ZEROS(Am, 20);
+    ZEROS(Bm, 20);
+    ZEROS(Gx_Am, 20);
+    ZEROS(Gy_Am, 20);
+
+    double x2, x3, x4, x5;
+    double y2, y3, y4, y5;
+
+    x2 = x * x;
+    x3 = x2 * x;
+    x4 = x3 * x;
+    x5 = x4 * x;
+
+    y2 = y * y;
+    y3 = y2 * y;
+    y4 = y3 * y;
+    y5 = y4 * y;
+
+    //x-y dependence
+    //Am
+    //Bm
+    for(int im = 0; im < MaxL+1; im++)
+    {
+        if(im == 0)
+        {
+            Am[0] = 1.0;
+            Bm[0] = 0.0;
+
+            Gx_Am[0] = 0.0;
+            Gy_Am[0] = 0.0;
+
+            Gx_Bm[0] = 0.0;
+            Gy_Bm[0] = 0.0;
+        }
+        else if(im == 1)
+        {
+            Am[1] = x;
+            Bm[1] = y;
+
+            Gx_Am[1] = 1.0;
+            Gy_Am[1] = 0.0;
+
+            Gx_Bm[1] = 0.0;
+            Gy_Bm[1] = 1.0;
+        }
+        else if(im == 2)
+        {
+            Am[2] = x2- y2;
+            Bm[2] = 2.0 * x * y;
+
+            Gx_Am[2] = 2.0 * x;
+            Gy_Am[2] = -2.0 * y;
+
+            Gx_Bm[2] = 2.0 * y;
+            Gy_Bm[2] = 2.0 * x;
+        }
+        else if(im == 3)
+        {
+            Am[3] = x3 - 3.0 * x * y2;
+            Bm[3] = 3.0 * x2 * y - y3;
+
+            Gx_Am[3] = 3.0 * (x2 - y2);
+            Gy_Am[3] = -6.0 * x * y;
+
+            Gx_Bm[3] = 6.0 * x * y;
+            Gy_Bm[3] = 3.0 * (x2 - y2);
+        }
+        else if(im == 4)
+        {
+            Am[4] = x4 - 6.0 * x2 * y2 + y4;
+            Bm[4] = 4.0 * (x3 * y - x * y3);
+
+            Gx_Am[4] = 4.0 * x3 - 12.0 * x * y2;
+            Gy_Am[4] = -12.0 * x2 * y + 4.0 * y3;
+
+            Gx_Bm[4] = 12.0 * x2 * y - 4.0 * y3;
+            Gy_Bm[4] = 4.0 * x3 - 12.0 * x * y2;
+        }
+        else if(im == 5)
+        {
+            Am[5] = x5 - 10.0 * x3 * y2 + 5.0 * x * y4;
+            Bm[5] = 5.0 * x4 * y - 10.0 * x2 * y3 + y5;
+
+            Gx_Am[5] = 5.0 * x4 - 30.0 * x2 * y2 + 5.0 * y4;
+            Gy_Am[5] = 20.0 * (x * y3 - x3 * y);
+
+            Gx_Bm[5] = 20.0 * (x3 * y - x * y3);
+            Gy_Bm[5] = 5.0 * x4 - 30.0 * x2 * y2 + 5.0 * y4;
+        }
+        else
+        {
+            for(int ip = 0; ip <= im; ip++)
+            {
+                double aux = Fact(im) / Fact(ip) / Fact(im - ip);
+                Am[im] += aux * pow(x, ip) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
+                Bm[im] += aux * pow(x, ip) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
+
+                if(ip > 0)
+                {
+                    Gx_Am[im] += aux * ip * pow(x, ip-1) * pow(y, im-ip) * cos( (im-ip) * ModuleBase::PI / 2.0 );
+                    Gx_Bm[im] += aux * ip * pow(x, ip-1) * pow(y, im-ip) * sin( (im-ip) * ModuleBase::PI / 2.0 );
+                }
+
+                if(ip < im)
+                {
+                    Gy_Am[im] += aux * pow(x, ip) * (im - ip) * pow(y, im-ip-1) * cos( (im-ip) * ModuleBase::PI / 2.0 );
+                    Gy_Bm[im] += aux * pow(x, ip) * (im - ip) * pow(y, im-ip-1) * sin( (im-ip) * ModuleBase::PI / 2.0 );
+                }
+            }
+        }
+    }
+
+    //z dependence
+    double zdep[20][20];
+    double Gx_dep[20][20];
+    double Gy_dep[20][20];
+    double Gz_dep[20][20];
+
+    for(int il = 0; il < 20; il++)
+    {
+        ZEROS(zdep[il], 20);
+        ZEROS(Gx_dep[il], 20);
+        ZEROS(Gy_dep[il], 20);
+        ZEROS(Gz_dep[il], 20);
+    }
+
+    double z2 = z * z;
+    double z3 = z2 * z;
+    double z4 = z3 * z;
+    //double z5 = z4 * z;
+
+    double r = sqrt(x*x + y*y + z*z);
+    double r2 = r * r;
+    double r3 = r2 * r;
+    double r4 = r3 * r;
+
+    for(int il = 0; il < MaxL+1; il++)
+    {
+        if(il == 0)
+        {
+            zdep[0][0] = 1.0;
+        }
+        else if(il == 1)
+        {
+            zdep[1][0] = z;
+            zdep[1][1] = 1.0;
+
+            Gz_dep[1][0] = 1.0;
+        }
+        else if(il == 2)
+        {
+            zdep[2][0] = 0.5 * (3.0 * z2 - r2);
+            Gx_dep[2][0] = -x;
+            Gy_dep[2][0] = -y;
+            Gz_dep[2][0] = 2.0 * z;
+
+            zdep[2][1] = sqrt(3.0) * z;
+            Gz_dep[2][1] = sqrt(3.0);
+
+            zdep[2][2] = sqrt(3.0) * 0.5;
+        }
+        else if(il == 3)
+        {
+            zdep[3][0] = 2.5 * z3 - 1.5 * z * r2;
+            Gx_dep[3][0] = -3.0 * x * z;
+            Gy_dep[3][0] = -3.0 * y * z;
+            Gz_dep[3][0] = 1.5 * (3.0 * z2 - r2);
+
+            zdep[3][1] = 0.25 * sqrt(6.0) * (5.0 * z2 - r2);
+            Gx_dep[3][1] = -0.5 * sqrt(6.0) * x;
+            Gy_dep[3][1] = -0.5 * sqrt(6.0) * y;
+            Gz_dep[3][1] = sqrt(6.0) * 2.0 * z;
+
+            zdep[3][2] = 0.5 * sqrt(15.0) * z;
+            Gz_dep[3][2] = 0.5 * sqrt(15.0);
+
+            zdep[3][3] = 0.25 * sqrt(10.0);
+        }
+        else if(il == 4)
+        {
+            zdep[4][0] = 0.125 * (35.0 * z4 - 30.0 * r2 * z2 + 3.0 * r4);
+            Gx_dep[4][0] = -7.5 * x * z2 + 1.5 * x * r2;
+            Gy_dep[4][0] = -7.5 * y * z2 + 1.5 * y * r2;
+            Gz_dep[4][0] = 10.0 * z3 - 6.0 * r2 * z;
+
+            zdep[4][1] = sqrt(10.0) * 0.25 * z * (7.0 * z2 - 3.0 * r2);
+            Gx_dep[4][1] = -1.5 * sqrt(10.0) * x * z;
+            Gy_dep[4][1] = -1.5 * sqrt(10.0) * y * z;
+            Gz_dep[4][1] = 0.75 * sqrt(10.0) * (5.0 * z2 - r2);
+
+            zdep[4][2] = sqrt(5.0) * 0.25 * (7.0 * z2 - r2);
+            Gx_dep[4][2] = -0.5 * sqrt(5.0) * x;
+            Gy_dep[4][2] = -0.5 * sqrt(5.0) * y;
+            Gz_dep[4][2] = 3.0 * sqrt(5.0) * z;
+
+            zdep[4][3] = sqrt(70.0) * 0.25 * z;
+            Gz_dep[4][3] = 0.25 * sqrt(70.0);
+
+            zdep[4][4] = sqrt(35.0) * 0.125;
+        }
+        else if(il == 5)
+        {
+            zdep[5][0] = 0.125 * z *( 63.0 * z4 - 70.0 * z2 * r2 + 15.0 * r4);
+            Gx_dep[5][0] = -17.5 * x * z3 + 7.5 * x * z * r2;
+            Gy_dep[5][0] = -17.5 * y * z3 + 7.5 * y * z * r2;
+            Gz_dep[5][0] = 175.0 * 0.125 * z4 + 15.0 * 0.125 * r4 - 150.0 * 0.125 * r2 * z2;
+
+            zdep[5][1] = 0.125 * sqrt(15.0) * (21.0 * z4 - 14.0 * z2 * r2 + r4);
+            Gx_dep[5][1] = -3.5 * sqrt(15.0) * x * z2 + 0.5 * sqrt(15.0) * x * r2;
+            Gy_dep[5][1] = -3.5 * sqrt(15.0) * y * z2 + 0.5 * sqrt(15.0) * y * r2;
+            Gz_dep[5][1] = 7.0 * sqrt(15.0) * z3 - 3.0 * sqrt(15.0) * r2 * z;
+
+            zdep[5][2] = 0.25 * sqrt(105.0) * z * (3.0 * z2 - r2);
+            Gx_dep[5][2] = -0.5 * sqrt(105.0) * x * z;
+            Gy_dep[5][2] = -0.5 * sqrt(105.0) * y * z;
+            Gz_dep[5][2] = 0.25 * sqrt(105.0) * (7.0 * z2 - r2);
+
+            zdep[5][3] = 0.0625 * sqrt(70.0) * (9.0 * z2 - r2);
+            Gx_dep[5][3] = -0.125 * sqrt(70.0) * x;
+            Gy_dep[5][3] = -0.125 * sqrt(70.0) * y;
+            Gz_dep[5][3] = sqrt(70.0) * z;
+
+            zdep[5][4] = 0.375 * sqrt(35.0) * z;
+            Gz_dep[5][4] = 0.375 * sqrt(35.0);
+
+            zdep[5][5] = 0.1875 * sqrt(14.0);
+        }
+        else
+        {
+            for(int im = 0; im <= il; im++)
+            {
+                int kmax = static_cast<int>( (il - im) / 2 );
+                for(int ik = 0; ik <= kmax; ik++)
+                {
+                    int twok = 2 * ik;
+
+                    double gamma = 0.0;
+                    double aux0, aux1, aux2, aux3;
+
+                    aux0 = pow(-1.0, ik) * pow(2.0, -il);
+                    aux1 = Fact(il) / Fact(ik) / Fact(il-ik);
+                    aux2 = Fact(2*il - twok) / Fact(il) / Fact(il - twok);
+                    aux3 = Fact(il - twok) / Fact(il - twok - im);
+
+                    gamma = aux0 * aux1 * aux2 * aux3;
+
+                    assert(il - twok - im >= 0);
+                    zdep[il][im] += pow(r, twok) * pow(z, il-twok-im) * gamma;
+
+                    if(ik > 0)
+                    {
+                        Gx_dep[il][im] += (ik * pow(r2, ik-1) * 2.0 * x) * pow(z, il-twok-im) * gamma;
+                        Gy_dep[il][im] += (ik * pow(r2, ik-1) * 2.0 * y) * pow(z, il-twok-im) * gamma;
+                    }
+
+                    if(ik == 0)
+                    {
+                        if(il > im)
+                        {
+                            Gz_dep[il][im] += (il-im) * pow(z, il-im-1) * gamma;
+                        }
+                    }
+                    else
+                    {
+                        if(il - twok - im == 0)
+                        {
+                            Gz_dep[il][im] += gamma * ik * pow(r2, ik-1) * 2.0 * z;
+                        }
+                        else
+                        {
+                            Gz_dep[il][im] += gamma * (ik * pow(r2, ik-1) * 2.0 * z * pow(z, il-twok-im)
+                                                    + pow(r, twok) * (il-twok-im) * pow(z, il-twok-im-1));
+                        }
+                    }
+                }
+
+                if(im >= 1)
+                {
+                    zdep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+                    Gx_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+                    Gy_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+                    Gz_dep[il][im] *= sqrt(2 * Fact(il - im) / Fact(il + im));
+
+                }
+            }
+        }
+    }
+
+    //calc
+    int ic = 0;
+    for(int il = 0; il <= MaxL; il++)
+    {
+        double fac = sqrt( (2.0 * il + 1.0) / ModuleBase::FOUR_PI );
+
+        //m=0
+        rly[ic] = Am[0] * zdep[il][0] * fac;
+        grly[ic][0] = (Gx_dep[il][0] * Am[0] + zdep[il][0] * Gx_Am[0]) * fac;
+        grly[ic][1] = (Gy_dep[il][0] * Am[0] + zdep[il][0] * Gy_Am[0]) * fac;
+        grly[ic][2] = Gz_dep[il][0] * Am[0] * fac;
+
+        ic++;
+
+        //m ! = 0
+        for(int im = 1; im <= il; im++)
+        {
+            //m>0
+            rly[ic] = Am[im] * zdep[il][im] * pow(-1.0, im) * fac;
+            grly[ic][0] = (Gx_dep[il][im] * Am[im] + zdep[il][im] * Gx_Am[im]) * pow(-1.0, im) * fac;
+            grly[ic][1] = (Gy_dep[il][im] * Am[im] + zdep[il][im] * Gy_Am[im]) * pow(-1.0, im) * fac;
+            grly[ic][2] = Gz_dep[il][im] * Am[im] * pow(-1.0, im) * fac;
+
+            ic++;
+
+            //m<0
+            rly[ic] = Bm[im] * zdep[il][im] * pow(-1.0, im) * fac;
+            grly[ic][0] = (Gx_dep[il][im] * Bm[im] + zdep[il][im] * Gx_Bm[im]) * pow(-1.0, im) * fac;
+            grly[ic][1] = (Gy_dep[il][im] * Bm[im] + zdep[il][im] * Gy_Bm[im]) * pow(-1.0, im) * fac;
+            grly[ic][2] = Gz_dep[il][im] * Bm[im] * pow(-1.0, im) * fac;
+
+            ic++;
+        }
+    }
+
+    return;
 }
 
 /*
 void Ylm::test(void)
 {
-	ModuleBase::Vector3<double> R(0.0, 0.0, 1.0);
-
-	double r,r2,r3,r4,r5,r6,r7;
-	r = R.norm();
-	r2 = r * r;
-	r3 = r2 * r;
-	r4 = r3 * r;
-	r5 = r4 * r;
-	r6 = r5 * r;
-	r7 = r6 * r;
-
-	//Max L = 7;
-	double ylm[64];
-	double dylmdr[64][3];
-
-	double rly[64];
-	double grly[64][3];
+    ModuleBase::Vector3<double> R(0.0, 0.0, 1.0);
+
+    double r,r2,r3,r4,r5,r6,r7;
+    r = R.norm();
+    r2 = r * r;
+    r3 = r2 * r;
+    r4 = r3 * r;
+    r5 = r4 * r;
+    r6 = r5 * r;
+    r7 = r6 * r;
+
+    //Max L = 7;
+    double ylm[64];
+    double dylmdr[64][3];
+
+    double rly[64];
+    double grly[64][3];
 //	std::cout << R.x << " " << R.y << " " << R.z << std::endl;
-	get_ylm_real(8, R, ylm, dylmdr);
-	rlylm(8, R.x, R.y, R.z, rly, grly);
+    get_ylm_real(8, R, ylm, dylmdr);
+    rlylm(8, R.x, R.y, R.z, rly, grly);
 
 //	std::cout << R.x << " " << R.y << " " << R.z << std::endl;
-	for(int i = 0; i < 64; i++)
-	{
-		if(i >= 1 && i <= 3)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r + ylm[i] * R.x / r;
-			dylmdr[i][1] = dylmdr[i][1] * r + ylm[i] * R.y / r;
-			dylmdr[i][2] = dylmdr[i][2] * r + ylm[i] * R.z / r;
-
-			ylm[i] *= r;
-		}
-		if(i >= 4 && i <= 8)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r2 + ylm[i] * R.x * 2.0;
-			dylmdr[i][1] = dylmdr[i][1] * r2 + ylm[i] * R.y * 2.0;
-			dylmdr[i][2] = dylmdr[i][2] * r2 + ylm[i] * R.z * 2.0;
-
-			ylm[i] *= r2;
-		}
-		if(i >= 9 && i <= 15)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r3 + ylm[i] * R.x * 3.0 * r;
-			dylmdr[i][1] = dylmdr[i][1] * r3 + ylm[i] * R.y * 3.0 * r;
-			dylmdr[i][2] = dylmdr[i][2] * r3 + ylm[i] * R.z * 3.0 * r;
-
-			ylm[i] *= pow(R.norm(),3);
-		}
-		if(i >= 16 && i <=24)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r4 + ylm[i] * R.x * 4.0 * r2;
-			dylmdr[i][1] = dylmdr[i][1] * r4 + ylm[i] * R.y * 4.0 * r2;
-			dylmdr[i][2] = dylmdr[i][2] * r4 + ylm[i] * R.z * 4.0 * r2;
-
-			ylm[i] *= pow(R.norm(), 4);
-		}
-		if(i >= 25 &&  i <= 35)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r5 + ylm[i] * R.x * 5.0 * r3;
-			dylmdr[i][1] = dylmdr[i][1] * r5 + ylm[i] * R.y * 5.0 * r3;
-			dylmdr[i][2] = dylmdr[i][2] * r5 + ylm[i] * R.z * 5.0 * r3;
-
-			ylm[i] *= pow(R.norm(), 5);
-		}
-		if(i >= 36 && i <= 48)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r6 + ylm[i] * R.x * 6.0 * r4;
-			dylmdr[i][1] = dylmdr[i][1] * r6 + ylm[i] * R.y * 6.0 * r4;
-			dylmdr[i][2] = dylmdr[i][2] * r6 + ylm[i] * R.z * 6.0 * r4;
-			ylm[i] *= pow(R.norm(), 6);
-		}
-		if(i >= 49 && i <= 63)
-		{
-			dylmdr[i][0] = dylmdr[i][0] * r7 + ylm[i] * R.x * 7.0 * r5;
-			dylmdr[i][1] = dylmdr[i][1] * r7 + ylm[i] * R.y * 7.0 * r5;
-			dylmdr[i][2] = dylmdr[i][2] * r7 + ylm[i] * R.z * 7.0 * r5;
-			ylm[i] *= pow(R.norm(), 7);
-		}
-
-		std::cout << grly[i][0] << std::setw(20) << grly[i][1] << std::setw(20) << grly[i][2] << std::endl;
-	}
-
-	return;
+    for(int i = 0; i < 64; i++)
+    {
+        if(i >= 1 && i <= 3)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r + ylm[i] * R.x / r;
+            dylmdr[i][1] = dylmdr[i][1] * r + ylm[i] * R.y / r;
+            dylmdr[i][2] = dylmdr[i][2] * r + ylm[i] * R.z / r;
+
+            ylm[i] *= r;
+        }
+        if(i >= 4 && i <= 8)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r2 + ylm[i] * R.x * 2.0;
+            dylmdr[i][1] = dylmdr[i][1] * r2 + ylm[i] * R.y * 2.0;
+            dylmdr[i][2] = dylmdr[i][2] * r2 + ylm[i] * R.z * 2.0;
+
+            ylm[i] *= r2;
+        }
+        if(i >= 9 && i <= 15)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r3 + ylm[i] * R.x * 3.0 * r;
+            dylmdr[i][1] = dylmdr[i][1] * r3 + ylm[i] * R.y * 3.0 * r;
+            dylmdr[i][2] = dylmdr[i][2] * r3 + ylm[i] * R.z * 3.0 * r;
+
+            ylm[i] *= pow(R.norm(),3);
+        }
+        if(i >= 16 && i <=24)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r4 + ylm[i] * R.x * 4.0 * r2;
+            dylmdr[i][1] = dylmdr[i][1] * r4 + ylm[i] * R.y * 4.0 * r2;
+            dylmdr[i][2] = dylmdr[i][2] * r4 + ylm[i] * R.z * 4.0 * r2;
+
+            ylm[i] *= pow(R.norm(), 4);
+        }
+        if(i >= 25 &&  i <= 35)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r5 + ylm[i] * R.x * 5.0 * r3;
+            dylmdr[i][1] = dylmdr[i][1] * r5 + ylm[i] * R.y * 5.0 * r3;
+            dylmdr[i][2] = dylmdr[i][2] * r5 + ylm[i] * R.z * 5.0 * r3;
+
+            ylm[i] *= pow(R.norm(), 5);
+        }
+        if(i >= 36 && i <= 48)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r6 + ylm[i] * R.x * 6.0 * r4;
+            dylmdr[i][1] = dylmdr[i][1] * r6 + ylm[i] * R.y * 6.0 * r4;
+            dylmdr[i][2] = dylmdr[i][2] * r6 + ylm[i] * R.z * 6.0 * r4;
+            ylm[i] *= pow(R.norm(), 6);
+        }
+        if(i >= 49 && i <= 63)
+        {
+            dylmdr[i][0] = dylmdr[i][0] * r7 + ylm[i] * R.x * 7.0 * r5;
+            dylmdr[i][1] = dylmdr[i][1] * r7 + ylm[i] * R.y * 7.0 * r5;
+            dylmdr[i][2] = dylmdr[i][2] * r7 + ylm[i] * R.z * 7.0 * r5;
+            ylm[i] *= pow(R.norm(), 7);
+        }
+
+        std::cout << grly[i][0] << std::setw(20) << grly[i][1] << std::setw(20) << grly[i][2] << std::endl;
+    }
+
+    return;
 }
 */
 
 void Ylm::ZEROS(double u[], const int& n)
 {
-	for(int i = 0; i < n; i++)
-	{
-		u[i] = 0.0;
-	}
-	return;
+    for(int i = 0; i < n; i++)
+    {
+        u[i] = 0.0;
+    }
+    return;
 }
 
 
@@ -2029,31 +2029,31 @@ void Ylm::ZEROS(double u[], const int& n)
 //==========================================================
 long double Ylm::Fact(const int n)
 {
-	long double f = 1;
-	for(int i=n; i>1; i--)
-	{
-		f *= i;
-	}
-	return f;
+    long double f = 1;
+    for(int i=n; i>1; i--)
+    {
+        f *= i;
+    }
+    return f;
 }
 
 
 int Ylm::Semi_Fact(const int n)
 {
-	int semif = 1;
-	for(int i=n; i>2; i -= 2)
-	{
-		semif *= i;
-	}
-	return semif;
+    int semif = 1;
+    for(int i=n; i>2; i -= 2)
+    {
+        semif *= i;
+    }
+    return semif;
 }
 
 
 double Ylm::sgn(const double x)
 {
-	if(x < 0.0) return -1.0;
-	if(x > 0.0) return 1.0;
-	return 0.0;
+    if(x < 0.0) return -1.0;
+    if(x > 0.0) return 1.0;
+    return 0.0;
 }
 
 }
diff --git a/source/source_base/ylm.h b/source/source_base/ylm.h
index ff25a56a912..45a0d0baec7 100644
--- a/source/source_base/ylm.h
+++ b/source/source_base/ylm.h
@@ -10,157 +10,157 @@ namespace ModuleBase
 
 class Ylm
 {
-	public:
-	Ylm(){};
-	~Ylm(){};
-
-	static int nlm;
-
-
-	/**
-	 * @brief Get the ylm real object 
-	 * 
-	 * @param Lmax [in] maximum angular quantum number + 1
-	 * @param vec [in] the vector to be calculated	
-	 * @param ylmr [out] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 */
-	static void get_ylm_real( 
-			const int &Lmax , 
-			const ModuleBase::Vector3<double> &vec, 
-			double ylmr[]);
-
-	/**
-	 * @brief Get the ylm real object and the gradient 
-	 * 
-	 * @param Lmax [in] maximum angular quantum number + l
-	 * @param vec [in] the vector to be calculated
-	 * @param ylmr [out] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 * @param dylmdr [out] gradient of Ylm, [dY00/dx, dY00/dy, dY00/dz], [dY10/dx, dY10/dy, dY10/dz], [dY11/dx, dY11/dy, dY11/dz],...
-	 */
-	static void get_ylm_real( 
-			const int &Lmax , 
-			const ModuleBase::Vector3<double> &vec, 
-			double ylmr[],
-			double dylmdr[][3]);
-
-	/**
-	 * @brief Get the ylm real (solid) object (not used anymore)
-	 * 
-	 * @param Lmax [in] maximum angular quantum number + l
-	 * @param x [in] x
-	 * @param y [in] y 
-	 * @param z [in] z
-	 * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 */
-	static void rlylm(
-			const int Lmax, 
-			const double x,
-			const double y,
-			const double z,
-			double rly[]);
-
-	/**
-	 * @brief Get the ylm real (solid) object and the gradient (not used anymore)
-	 * 
-	 * @param Lmax [in] maximum angular quantum number + 1
-	 * @param x [in] x
-	 * @param y [in] y
-	 * @param z [in] z
-	 * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 * @param grly [out] gradient of Ylm, [dY00/dx, dY00/dy, dY00/dz], [dY10/dx, dY10/dy, dY10/dz], [dY11/dx, dY11/dy, dY11/dz],...
-	 */
-	static void rlylm(
-			const int Lmax, 
-			const double x,
-			const double y,
-			const double z,
-			double rly[],
-			double grly[][3]);
-
-	/**
-	 * @brief Get the ylm real object (used in grid integration)
-	 * 
-	 * @param Lmax [in] maximum angular quantum number
-	 * @param xdr [in] x/r
-	 * @param ydr [in] y/r
-	 * @param zdr [in] z/r
-	 * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 */
-	static void sph_harm(
-			const int Lmax,
-			const double xdr,
-			const double ydr,
-			const double zdr,
-			std::vector<double> &rly);
-	
-	/**
-	 * @brief Get the ylm real object (used in getting overlap) 
-	 * 
-	 * @param Lmax [in] maximum angular quantum number
-	 * @param x [in] x/r
-	 * @param y [in] y/r
-	 * @param z [in] z/r
-	 * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 * @author Peize Lin
-	 * @date 2016-08-26
-	 */
-	static void rl_sph_harm(
-			const int Lmax,
-			const double x,
-			const double y,
-			const double z,
-			std::vector<double>& rly);
-	
-	/**
-	 * @brief Get the ylm real object and the gradient (used in getting derivative of overlap)
-	 * 
-	 * @param Lmax [in] maximum angular quantum number
-	 * @param x [in] x/r
-	 * @param y [in] y/r
-	 * @param z [in] z/r
-	 * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
-	 * @param grly [out] gradient of Ylm, stored as a contiguous flat array of
-	 *             size (Lmax+1)^2 * 3 in row-major order:
-	 *             [dY00/dx, dY00/dy, dY00/dz, dY10/dx, dY10/dy, dY10/dz, ...]
-	 */
-	static void grad_rl_sph_harm(
-			const int Lmax,
-			const double x,
-			const double y,
-			const double z,
-			double* rly,
-			double* grly);
-
-	/**
-	 * @brief Get the hessian of r^l Ylm (used in getting derivative of overlap)
-	 * 
-	 * @param Lmax [in] maximum angular quantum number
-	 * @param x [in] x
-	 * @param y [in] y
-	 * @param z [in] z
-	 * @param hrly [out] hessian of Ylm, [dY00/dx2, dY00/dxy, dY00/dxz, dY00/dyy, dY00/dyz, dY00/dzz] , ...
-	 */
-	static void hes_rl_sph_harm(
-			const int Lmax,
-			const double x,
-			const double y,
-			const double z,
-			std::vector<std::vector<double>>& hrly);
-
-	//calculate the coefficient of Ylm, ylmcoef.
-	static void set_coefficients ();
-	
-	//static void test();
-	//static void test1();
-	//static void test2();
-	
-	//set the first n elements of u to be 0.0
-	static void ZEROS(double u[], const int& n);
-
-	private:
-	static long double Fact(const int n);
-	static int Semi_Fact(const int n); 
-	static double sgn(const double x);
+    public:
+    Ylm(){};
+    ~Ylm(){};
+
+    static int nlm;
+
+
+    /**
+     * @brief Get the ylm real object 
+     * 
+     * @param Lmax [in] maximum angular quantum number + 1
+     * @param vec [in] the vector to be calculated	
+     * @param ylmr [out] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     */
+    static void get_ylm_real( 
+            const int &Lmax , 
+            const ModuleBase::Vector3<double> &vec, 
+            double ylmr[]);
+
+    /**
+     * @brief Get the ylm real object and the gradient 
+     * 
+     * @param Lmax [in] maximum angular quantum number + l
+     * @param vec [in] the vector to be calculated
+     * @param ylmr [out] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     * @param dylmdr [out] gradient of Ylm, [dY00/dx, dY00/dy, dY00/dz], [dY10/dx, dY10/dy, dY10/dz], [dY11/dx, dY11/dy, dY11/dz],...
+     */
+    static void get_ylm_real( 
+            const int &Lmax , 
+            const ModuleBase::Vector3<double> &vec, 
+            double ylmr[],
+            double dylmdr[][3]);
+
+    /**
+     * @brief Get the ylm real (solid) object (not used anymore)
+     * 
+     * @param Lmax [in] maximum angular quantum number + l
+     * @param x [in] x
+     * @param y [in] y 
+     * @param z [in] z
+     * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     */
+    static void rlylm(
+            const int Lmax, 
+            const double x,
+            const double y,
+            const double z,
+            double rly[]);
+
+    /**
+     * @brief Get the ylm real (solid) object and the gradient (not used anymore)
+     * 
+     * @param Lmax [in] maximum angular quantum number + 1
+     * @param x [in] x
+     * @param y [in] y
+     * @param z [in] z
+     * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     * @param grly [out] gradient of Ylm, [dY00/dx, dY00/dy, dY00/dz], [dY10/dx, dY10/dy, dY10/dz], [dY11/dx, dY11/dy, dY11/dz],...
+     */
+    static void rlylm(
+            const int Lmax, 
+            const double x,
+            const double y,
+            const double z,
+            double rly[],
+            double grly[][3]);
+
+    /**
+     * @brief Get the ylm real object (used in grid integration)
+     * 
+     * @param Lmax [in] maximum angular quantum number
+     * @param xdr [in] x/r
+     * @param ydr [in] y/r
+     * @param zdr [in] z/r
+     * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     */
+    static void sph_harm(
+            const int Lmax,
+            const double xdr,
+            const double ydr,
+            const double zdr,
+            std::vector<double> &rly);
+    
+    /**
+     * @brief Get the ylm real object (used in getting overlap) 
+     * 
+     * @param Lmax [in] maximum angular quantum number
+     * @param x [in] x/r
+     * @param y [in] y/r
+     * @param z [in] z/r
+     * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     * @author Peize Lin
+     * @date 2016-08-26
+     */
+    static void rl_sph_harm(
+            const int Lmax,
+            const double x,
+            const double y,
+            const double z,
+            std::vector<double>& rly);
+    
+    /**
+     * @brief Get the ylm real object and the gradient (used in getting derivative of overlap)
+     * 
+     * @param Lmax [in] maximum angular quantum number
+     * @param x [in] x/r
+     * @param y [in] y/r
+     * @param z [in] z/r
+     * @param rly [in] calculated Ylm, Y00, Y10, Y11, Y1-1, Y20, Y21, Y2-1, Y22, Y2-2...
+     * @param grly [out] gradient of Ylm, stored as a contiguous flat array of
+     *             size (Lmax+1)^2 * 3 in row-major order:
+     *             [dY00/dx, dY00/dy, dY00/dz, dY10/dx, dY10/dy, dY10/dz, ...]
+     */
+    static void grad_rl_sph_harm(
+            const int Lmax,
+            const double x,
+            const double y,
+            const double z,
+            double* rly,
+            double* grly);
+
+    /**
+     * @brief Get the hessian of r^l Ylm (used in getting derivative of overlap)
+     * 
+     * @param Lmax [in] maximum angular quantum number
+     * @param x [in] x
+     * @param y [in] y
+     * @param z [in] z
+     * @param hrly [out] hessian of Ylm, [dY00/dx2, dY00/dxy, dY00/dxz, dY00/dyy, dY00/dyz, dY00/dzz] , ...
+     */
+    static void hes_rl_sph_harm(
+            const int Lmax,
+            const double x,
+            const double y,
+            const double z,
+            std::vector<std::vector<double>>& hrly);
+
+    //calculate the coefficient of Ylm, ylmcoef.
+    static void set_coefficients ();
+    
+    //static void test();
+    //static void test1();
+    //static void test2();
+    
+    //set the first n elements of u to be 0.0
+    static void ZEROS(double u[], const int& n);
+
+    private:
+    static long double Fact(const int n);
+    static int Semi_Fact(const int n); 
+    static double sgn(const double x);
 };
 
 }
diff --git a/source/source_basis/module_ao/elem_basis_idx_orb.cpp b/source/source_basis/module_ao/elem_basis_idx_orb.cpp
index a05da56f4f8..c3a441cf2a1 100644
--- a/source/source_basis/module_ao/elem_basis_idx_orb.cpp
+++ b/source/source_basis/module_ao/elem_basis_idx_orb.cpp
@@ -9,36 +9,36 @@ namespace ModuleBase
 ModuleBase::Element_Basis_Index::Range
 Element_Basis_Index::construct_range( const LCAO_Orbitals &orb )
 {
-	ModuleBase::Element_Basis_Index::Range range;
-	range.resize( orb.get_ntype() );
-	for( std::size_t T=0; T!=range.size(); ++T )
-	{
-		range[T].resize( orb.Phi[T].getLmax()+1 );
-		for( std::size_t L=0; L!=range[T].size(); ++L )
-		{
-			range[T][L].N = orb.Phi[T].getNchi(L);
-			range[T][L].M = 2*L+1;
-		}
-	}
-	return range;
+    ModuleBase::Element_Basis_Index::Range range;
+    range.resize( orb.get_ntype() );
+    for( std::size_t T=0; T!=range.size(); ++T )
+    {
+        range[T].resize( orb.Phi[T].getLmax()+1 );
+        for( std::size_t L=0; L!=range[T].size(); ++L )
+        {
+            range[T][L].N = orb.Phi[T].getNchi(L);
+            range[T][L].M = 2*L+1;
+        }
+    }
+    return range;
 }
 
 
 ModuleBase::Element_Basis_Index::Range
 Element_Basis_Index::construct_range( const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb )
 {
-	ModuleBase::Element_Basis_Index::Range range;
-	range.resize( orb.size() );
-	for( std::size_t T=0; T!=range.size(); ++T )
-	{
-		range[T].resize( orb[T].size() );
-		for( std::size_t L=0; L!=range[T].size(); ++L )
-		{
-			range[T][L].N = orb[T][L].size();
-			range[T][L].M = 2*L+1;
-		}
-	}
-	return range;
+    ModuleBase::Element_Basis_Index::Range range;
+    range.resize( orb.size() );
+    for( std::size_t T=0; T!=range.size(); ++T )
+    {
+        range[T].resize( orb[T].size() );
+        for( std::size_t L=0; L!=range[T].size(); ++L )
+        {
+            range[T][L].N = orb[T][L].size();
+            range[T][L].M = 2*L+1;
+        }
+    }
+    return range;
 }
 
 }
\ No newline at end of file
diff --git a/source/source_basis/module_ao/elem_basis_idx_orb.h b/source/source_basis/module_ao/elem_basis_idx_orb.h
index 7da100183ea..93468abc898 100644
--- a/source/source_basis/module_ao/elem_basis_idx_orb.h
+++ b/source/source_basis/module_ao/elem_basis_idx_orb.h
@@ -4,17 +4,17 @@
 #include "../../source_base/element_basis_index.h"
 #include <vector>
 
-	class Numerical_Orbital_Lm;
-	class LCAO_Orbitals;
+    class Numerical_Orbital_Lm;
+    class LCAO_Orbitals;
 
 namespace ModuleBase
 {
 
 namespace Element_Basis_Index
 {
-	extern Range construct_range( const LCAO_Orbitals &orb );
+    extern Range construct_range( const LCAO_Orbitals &orb );
 
-	extern Range construct_range( const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb );		// orb[T][L][N]
+    extern Range construct_range( const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb );		// orb[T][L][N]
 }
 
 }
diff --git a/source/source_basis/module_ao/orb_atomic.h b/source/source_basis/module_ao/orb_atomic.h
index 4dea9ef3384..7905f3bdb89 100644
--- a/source/source_basis/module_ao/orb_atomic.h
+++ b/source/source_basis/module_ao/orb_atomic.h
@@ -10,34 +10,34 @@
 class Numerical_Orbital_AtomRelation
 {
 public:
-	//==========================================================
-	// It's about two atoms relations, thread-safe interface
-	//==========================================================
-	double distance; 
-	ModuleBase::Vector3<double> R1;
-	ModuleBase::Vector3<double> R2; //three-dimesion-coordinate of R
-	ModuleBase::Vector3<double> dR; // R1-R2
+    //==========================================================
+    // It's about two atoms relations, thread-safe interface
+    //==========================================================
+    double distance; 
+    ModuleBase::Vector3<double> R1;
+    ModuleBase::Vector3<double> R2; //three-dimesion-coordinate of R
+    ModuleBase::Vector3<double> dR; // R1-R2
 
-	double& get_distance()
-	{ 
-		if(distance < 0.0) ModuleBase::WARNING_QUIT("NUMERICAL_ORBITAL","distance should be above zero!"); 
-		return distance; 
-	}
-	
-	double getX() { return R2.x - R1.x ; }
-	double getY() { return R2.y - R1.y ; }
-	double getZ() { return R2.z - R1.z ; }
-	ModuleBase::Vector3<double>& getR1() { return R1; }
-	ModuleBase::Vector3<double>& getR2() { return R2; }
-	ModuleBase::Vector3<double>& getdR() { return dR; }
+    double& get_distance()
+    { 
+        if(distance < 0.0) ModuleBase::WARNING_QUIT("NUMERICAL_ORBITAL","distance should be above zero!"); 
+        return distance; 
+    }
+    
+    double getX() { return R2.x - R1.x ; }
+    double getY() { return R2.y - R1.y ; }
+    double getZ() { return R2.z - R1.z ; }
+    ModuleBase::Vector3<double>& getR1() { return R1; }
+    ModuleBase::Vector3<double>& getR2() { return R2; }
+    ModuleBase::Vector3<double>& getdR() { return dR; }
 
-	void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
-	{
-		R1 = R1_in;
-		R2 = R2_in;
-		dR = R1-R2;
-		distance = dR.norm();
-	}
+    void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
+    {
+        R1 = R1_in;
+        R2 = R2_in;
+        dR = R1-R2;
+        distance = dR.norm();
+    }
 };
 
 ///
@@ -50,82 +50,82 @@ class Numerical_Orbital_AtomRelation
 ///
 class Numerical_Orbital
 {
-	friend class LCAO_Orbitals;
+    friend class LCAO_Orbitals;
 
 public:
 
-	Numerical_Orbital();
-	~Numerical_Orbital();
+    Numerical_Orbital();
+    ~Numerical_Orbital();
 
-	const int& getLmax() const { return this->lmax; }
-	const double& getRcut () const {return this->rcut; }
-   	const int& getType() const { return this->type; }
-	const int& getTotal_nchi() const { return this->total_nchi; }
-	const int& getNchi(const int l) const { return this->nchi[l]; }
-	const std::string& getLabel() const { return this->label; }
-	
-	const inline Numerical_Orbital_Lm& PhiLN( const int &L, const int &N)const
-	{ 	
-		return this->phiLN[ this->find_chi(L, N) ];
-	}
-	
-	/// about the distance between two atoms.
-	static double& get_distance()
-	{
-		return NOAR.get_distance(); 
-	}
-	
-	static double getX() { return NOAR.getX() ; }
-	static double getY() { return NOAR.getY() ; }
-	static double getZ() { return NOAR.getZ() ; }
-	static ModuleBase::Vector3<double>& getR1() { return NOAR.getR1(); }
-	static ModuleBase::Vector3<double>& getR2() { return NOAR.getR2(); }
-	static ModuleBase::Vector3<double>& getdR() { return NOAR.getdR(); }
+    const int& getLmax() const { return this->lmax; }
+    const double& getRcut () const {return this->rcut; }
+    const int& getType() const { return this->type; }
+    const int& getTotal_nchi() const { return this->total_nchi; }
+    const int& getNchi(const int l) const { return this->nchi[l]; }
+    const std::string& getLabel() const { return this->label; }
+    
+    const inline Numerical_Orbital_Lm& PhiLN( const int &L, const int &N)const
+    { 	
+        return this->phiLN[ this->find_chi(L, N) ];
+    }
+    
+    /// about the distance between two atoms.
+    static double& get_distance()
+    {
+        return NOAR.get_distance(); 
+    }
+    
+    static double getX() { return NOAR.getX() ; }
+    static double getY() { return NOAR.getY() ; }
+    static double getZ() { return NOAR.getZ() ; }
+    static ModuleBase::Vector3<double>& getR1() { return NOAR.getR1(); }
+    static ModuleBase::Vector3<double>& getR2() { return NOAR.getR2(); }
+    static ModuleBase::Vector3<double>& getdR() { return NOAR.getdR(); }
 
-	///
-	/// set information about Numerical Orbital
-	///
-	void set_orbital_info(
-			const int& type_in,
-			const std::string& label_in,
-			const int& lmax_in,
-			const int* nchi_in,
-			const int& total_nchi);
+    ///
+    /// set information about Numerical Orbital
+    ///
+    void set_orbital_info(
+            const int& type_in,
+            const std::string& label_in,
+            const int& lmax_in,
+            const int* nchi_in,
+            const int& total_nchi);
 
-	static void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
-	{
-		NOAR.set_position(R1_in, R2_in);
-	}
+    static void set_position(const ModuleBase::Vector3<double> &R1_in, const ModuleBase::Vector3<double> &R2_in) 
+    {
+        NOAR.set_position(R1_in, R2_in);
+    }
 
-	std::vector<Numerical_Orbital_Lm>& chi() { return this->phiLN; }
-				
+    std::vector<Numerical_Orbital_Lm>& chi() { return this->phiLN; }
+                
 private:
-	
-	//==========================================================
-	// MEMBER FUNCTION :
-	// NAME : label (atom type)
-	// NAME : lmax( max value of L angular momentum) 
-	// NAME : nchi( number of chi for each L)
-	// NAME : total_nchi(total chi for this type of atom, total number of NAOs)
-	// NAME : max_nchi( max chi for certain L)
-	// NAME : find_chi(lmax+1, max_nchi).
-	//===========================================================
-	std::string label;
-	
-	int type;
-	int lmax;
-	std::vector<int> nchi;
-	int total_nchi;
-	int max_nchi;
-	ModuleBase::IntArray find_chi;
-	double rcut;
+    
+    //==========================================================
+    // MEMBER FUNCTION :
+    // NAME : label (atom type)
+    // NAME : lmax( max value of L angular momentum) 
+    // NAME : nchi( number of chi for each L)
+    // NAME : total_nchi(total chi for this type of atom, total number of NAOs)
+    // NAME : max_nchi( max chi for certain L)
+    // NAME : find_chi(lmax+1, max_nchi).
+    //===========================================================
+    std::string label;
+    
+    int type;
+    int lmax;
+    std::vector<int> nchi;
+    int total_nchi;
+    int max_nchi;
+    ModuleBase::IntArray find_chi;
+    double rcut;
 
-	std::vector<Numerical_Orbital_Lm> phiLN;// length: total_nchi (only store radial function )
+    std::vector<Numerical_Orbital_Lm> phiLN;// length: total_nchi (only store radial function )
 
-	//==========================================================
-	// Keep the old interface
-	//==========================================================
-	static Numerical_Orbital_AtomRelation NOAR;
+    //==========================================================
+    // Keep the old interface
+    //==========================================================
+    static Numerical_Orbital_AtomRelation NOAR;
 };
 
 #endif
diff --git a/source/source_basis/module_ao/orb_atomic_lm.cpp b/source/source_basis/module_ao/orb_atomic_lm.cpp
index 1ebd3e043c5..9d5e40a8612 100644
--- a/source/source_basis/module_ao/orb_atomic_lm.cpp
+++ b/source/source_basis/module_ao/orb_atomic_lm.cpp
@@ -14,21 +14,21 @@
 
 Numerical_Orbital_Lm::Numerical_Orbital_Lm()
 {
-	label = "";
-	index_atom_type = 0;
-	angular_momentum_l = 0;
-	index_chi = 0;
+    label = "";
+    index_atom_type = 0;
+    angular_momentum_l = 0;
+    index_chi = 0;
 
-	nr=1;
-	nk=1;
+    nr=1;
+    nk=1;
 
-	rcut=0.0;
-	kcut=0.0;
-	dk=0.0;
+    rcut=0.0;
+    kcut=0.0;
+    dk=0.0;
 
-	nr_uniform = 1;
-	dr_uniform = -1.0;
-	zty = 0.0;	
+    nr_uniform = 1;
+    dr_uniform = -1.0;
+    zty = 0.0;	
 }
 
 Numerical_Orbital_Lm::~Numerical_Orbital_Lm()
@@ -36,140 +36,140 @@ Numerical_Orbital_Lm::~Numerical_Orbital_Lm()
 
 void Numerical_Orbital_Lm::set_orbital_info
 (
- 	const std::string &label_in,
-	const int &index_atom_type_in,
-	const int &angular_momentum_l_in,
-	const int &index_chi_in,
-	const int &nr_in,
-	const double *rab_in,
-	const double *r_radial_in,
-	const Psi_Type &psi_type,				// Peize Lin add 2017-12-12
-	const double *psi_in,
-	const int &nk_in,
-	const double &dk_in,
-	// Peize Lin delete lat0 2016-02-03
-	const double &dr_uniform_in,
-	bool flag_plot,				// Peize Lin add flag_plot 2016-08-31
-	bool flag_sbpool,			// Peize Lin add flag_sbpool 2017-10-02
-	const bool &force_flag // mohan add 2021-05-07
+    const std::string &label_in,
+    const int &index_atom_type_in,
+    const int &angular_momentum_l_in,
+    const int &index_chi_in,
+    const int &nr_in,
+    const double *rab_in,
+    const double *r_radial_in,
+    const Psi_Type &psi_type,				// Peize Lin add 2017-12-12
+    const double *psi_in,
+    const int &nk_in,
+    const double &dk_in,
+    // Peize Lin delete lat0 2016-02-03
+    const double &dr_uniform_in,
+    bool flag_plot,				// Peize Lin add flag_plot 2016-08-31
+    bool flag_sbpool,			// Peize Lin add flag_sbpool 2017-10-02
+    const bool &force_flag // mohan add 2021-05-07
 )
 {
-	copy_parameter(
-		label_in,
-		index_atom_type_in,
-		angular_momentum_l_in,
-		index_chi_in,
-		nr_in,
-		rab_in,
-		r_radial_in,
-		nk_in,
-		dk_in,
-		dr_uniform_in);
-
-	switch(psi_type)
-	{
-		case Psi_Type::Psi:
-			for (int ir = 0; ir < nr; ir++)
-			{
-				this->psi[ir] = psi_in[ir];
-				this->psir[ir] = psi[ir] * r_radial[ir]; //mohan 2010-04-19
-			}
-			break;
-		case Psi_Type::Psif:
-			for( int ik=0; ik!=nk; ++ik )
-			{
-				this->psif[ik] = psi_in[ik];
-				this->psik[ik] = psif[ik] * k_radial[ik];
-				this->psik2[ik] = psik[ik] * k_radial[ik];
-			}
-			break;
-		case Psi_Type::Psik:
-			psif.resize(0);
-			for( int ik=0; ik!=nk; ++ik )
-			{
-				this->psik[ik] = psi_in[ik];
-				this->psik2[ik] = psik[ik] * k_radial[ik];
-			}
-			break;
-		case Psi_Type::Psik2:
-			psif.resize(0);
-			psik.resize(0);
-			for( int ik=0; ik!=nk; ++ik )
-				this->psik2[ik] = psi_in[ik];
-			break;
-		default:
-			throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
-
-	switch(psi_type)
-	{
-		case Psi_Type::Psif:
-		case Psi_Type::Psik:
-		case Psi_Type::Psik2:
-			if( flag_sbpool )
-			{
-			 	this->cal_rradial_sbpool();
-			}
-			else
-			{
-				throw std::domain_error("flag_sbpool false not finished in Numerical_Orbital_Lm::set_orbital_info_k. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
-			}
-			break;
-		default:	break;
-	}
-
-	//liaochen modify on 2010/4/7
-	//we do SBT on regular mesh
-	//so we first generate psi_uniform first
-	//we put uniform in ahead of cal_kradial
-	
-	/*
-	bool uni = true;
-	if (uni)
-	{
-		this->extra_uniform(dr_uniform, force_flag);
-	}
-	else
-	{
-		this->use_uniform(dr_uniform);
-	}
-	*/
-	this->extra_uniform(dr_uniform, force_flag);
-
-	switch(psi_type)
-	{
-		case Psi_Type::Psi:
-			if( flag_sbpool )
-			{
-			 	this->cal_kradial_sbpool();
-			}
-			else
-			{
-				this->cal_kradial();
-			}
-			break;
-		default:	break;
-	}
+    copy_parameter(
+        label_in,
+        index_atom_type_in,
+        angular_momentum_l_in,
+        index_chi_in,
+        nr_in,
+        rab_in,
+        r_radial_in,
+        nk_in,
+        dk_in,
+        dr_uniform_in);
+
+    switch(psi_type)
+    {
+        case Psi_Type::Psi:
+            for (int ir = 0; ir < nr; ir++)
+            {
+                this->psi[ir] = psi_in[ir];
+                this->psir[ir] = psi[ir] * r_radial[ir]; //mohan 2010-04-19
+            }
+            break;
+        case Psi_Type::Psif:
+            for( int ik=0; ik!=nk; ++ik )
+            {
+                this->psif[ik] = psi_in[ik];
+                this->psik[ik] = psif[ik] * k_radial[ik];
+                this->psik2[ik] = psik[ik] * k_radial[ik];
+            }
+            break;
+        case Psi_Type::Psik:
+            psif.resize(0);
+            for( int ik=0; ik!=nk; ++ik )
+            {
+                this->psik[ik] = psi_in[ik];
+                this->psik2[ik] = psik[ik] * k_radial[ik];
+            }
+            break;
+        case Psi_Type::Psik2:
+            psif.resize(0);
+            psik.resize(0);
+            for( int ik=0; ik!=nk; ++ik )
+                this->psik2[ik] = psi_in[ik];
+            break;
+        default:
+            throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
+
+    switch(psi_type)
+    {
+        case Psi_Type::Psif:
+        case Psi_Type::Psik:
+        case Psi_Type::Psik2:
+            if( flag_sbpool )
+            {
+                this->cal_rradial_sbpool();
+            }
+            else
+            {
+                throw std::domain_error("flag_sbpool false not finished in Numerical_Orbital_Lm::set_orbital_info_k. "+std::string(__FILE__)+" line "+std::to_string(__LINE__));
+            }
+            break;
+        default:	break;
+    }
+
+    //liaochen modify on 2010/4/7
+    //we do SBT on regular mesh
+    //so we first generate psi_uniform first
+    //we put uniform in ahead of cal_kradial
+    
+    /*
+    bool uni = true;
+    if (uni)
+    {
+        this->extra_uniform(dr_uniform, force_flag);
+    }
+    else
+    {
+        this->use_uniform(dr_uniform);
+    }
+    */
+    this->extra_uniform(dr_uniform, force_flag);
+
+    switch(psi_type)
+    {
+        case Psi_Type::Psi:
+            if( flag_sbpool )
+            {
+                this->cal_kradial_sbpool();
+            }
+            else
+            {
+                this->cal_kradial();
+            }
+            break;
+        default:	break;
+    }
 
 //	this->norm_test();						// Peize Lin delete 2016-08-31
-	if( flag_plot )
-	{
-		this->plot();			// Peize Lin add flag_plot 2016-08-31
-	}
-	return;
+    if( flag_plot )
+    {
+        this->plot();			// Peize Lin add flag_plot 2016-08-31
+    }
+    return;
 }
 
 void Numerical_Orbital_Lm::copy_parameter(
- 	const std::string &label_in,
-	const int &index_atom_type_in,
-	const int &angular_momentum_l_in,
-	const int &index_chi_in,
-	const int &nr_in,
-	const double *rab_in,
-	const double *r_radial_in,
-	const int &nk_in,
-	const double &dk_in,
-	const double &dr_uniform_in)
+    const std::string &label_in,
+    const int &index_atom_type_in,
+    const int &angular_momentum_l_in,
+    const int &index_chi_in,
+    const int &nr_in,
+    const double *rab_in,
+    const double *r_radial_in,
+    const int &nk_in,
+    const double &dk_in,
+    const double &dr_uniform_in)
 {
     this->label = label_in;
     this->index_atom_type = index_atom_type_in;
@@ -188,216 +188,216 @@ void Numerical_Orbital_Lm::copy_parameter(
     assert(nk%2!=0);
     assert(dk_in>0);
     this->dk = dk_in;
-	this->dr_uniform=dr_uniform_in;
+    this->dr_uniform=dr_uniform_in;
 
-	/***********************************************************
-	be careful! LiaoChen modify on 2010/4/21
-	************************************************************/
+    /***********************************************************
+    be careful! LiaoChen modify on 2010/4/21
+    ************************************************************/
 //	this->dk = ModuleBase::PI / rcut / 2.0;
 //	this->nk = this->nr;
 
-	r_radial.resize(nr);
-	rab.resize(nr);
-	psi.resize(nr);
-	psir.resize(nr);
-	for (int ir = 0; ir < nr; ir++)
-	{
-		this->r_radial[ir] = r_radial_in[ir];
-		this->rab[ir] = rab_in[ir];
-	}
-
-	k_radial.resize(nk);
-	psif.resize(nk);
-	psik.resize(nk);
-	psik2.resize(nk);
-	for (int ik = 0; ik < nk; ik++)
-	{
-		this->k_radial[ik] = ik * this->dk;
-	}
-	this->kcut = (nk-1) * this->dk;
+    r_radial.resize(nr);
+    rab.resize(nr);
+    psi.resize(nr);
+    psir.resize(nr);
+    for (int ir = 0; ir < nr; ir++)
+    {
+        this->r_radial[ir] = r_radial_in[ir];
+        this->rab[ir] = rab_in[ir];
+    }
+
+    k_radial.resize(nk);
+    psif.resize(nk);
+    psik.resize(nk);
+    psik2.resize(nk);
+    for (int ik = 0; ik < nk; ik++)
+    {
+        this->k_radial[ik] = ik * this->dk;
+    }
+    this->kcut = (nk-1) * this->dk;
 }
 
 #include "source_base/mathzone_add1.h"
 void Numerical_Orbital_Lm::extra_uniform(const double &dr_uniform_in, const bool &force_flag)
 {
-	ModuleBase::timer::start("NOrbital_Lm", "extra_uniform");
-	
-	//---------------------------------------------
-	// set the dr, fixed by liaochen.
-	// calculate the number of radial mesh points.
-	//---------------------------------------------
-	assert(dr_uniform>0.0);
-	this->dr_uniform = dr_uniform_in;
-	this->nr_uniform = static_cast<int>(rcut/dr_uniform) + 10;
-	
-	this->psi_uniform.resize(nr_uniform,0);
-
-	// do interpolation here to make grid more dense
+    ModuleBase::timer::start("NOrbital_Lm", "extra_uniform");
+    
+    //---------------------------------------------
+    // set the dr, fixed by liaochen.
+    // calculate the number of radial mesh points.
+    //---------------------------------------------
+    assert(dr_uniform>0.0);
+    this->dr_uniform = dr_uniform_in;
+    this->nr_uniform = static_cast<int>(rcut/dr_uniform) + 10;
+    
+    this->psi_uniform.resize(nr_uniform,0);
+
+    // do interpolation here to make grid more dense
 
 #ifdef _OPENMP
-	#pragma omp parallel for schedule(static)
+    #pragma omp parallel for schedule(static)
 #endif
-	for (int ir = 0; ir < this->nr_uniform; ir++)
-	{
-		const double psi_uniform_tmp  = 
-		ModuleBase::Mathzone_Add1::Uni_RadialF(ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); 
-		this->psi_uniform[ir] = psi_uniform_tmp;
+    for (int ir = 0; ir < this->nr_uniform; ir++)
+    {
+        const double psi_uniform_tmp  = 
+        ModuleBase::Mathzone_Add1::Uni_RadialF(ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); 
+        this->psi_uniform[ir] = psi_uniform_tmp;
 //    	this->psi_uniform[ir] = ModuleBase::Mathzone::Polynomial_Interpolation(this->psi, this->nr, this->rab[0], ir * dr_uniform); 
     }
-	
-	//----------------------------------------------	 
-	// calculate the dpsi_uniform
-	//----------------------------------------------	 
-	this->dpsi_uniform.resize(this->nr_uniform);
-	this->ddpsi_uniform.resize(this->nr_uniform);
-
-	double* y2 = new double[nr];
-
-	//--------------------------------------------------------------------------
-	// old code to calculate the derivate dpsi/dr, 
-	// has problem that the derivatives of orbitals oscillate a lot
-	// around r=0
-	//--------------------------------------------------------------------------
-	//ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, 100000.0, 100000.0, y2);
-	//double yp1=(this->psi[1]-this->psi[0])/this->r_radial[1];
-	//std::cout<<"psi0="<<"  "<<this->psi[0]<<"  "<<"psi1="<<"  "<<this->psi[1]<<"  "<<"r1="<<"  "<<this->r_radial[1]<<std::endl; 
-	//std::cout<<"yp1="<<"  "<<yp1<<std::endl;
-	//ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, yp1, 0.0, y2);
-	
-
-	//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-	// new code developed by pengfei.
-	//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-	// Peize Lin update 2016-08-31
-	switch( this->angular_momentum_l ) // added by pengfei 13-8-8 different l has different  boundary conditions 
-	{
-		case 0: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
-		case 1: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 100000.0, 100000.0, y2); break;
-		case 2: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
-		case 3: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 100000.0, 100000.0, y2); break;
-		case 4: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
-		default: 
-			//GlobalV::ofs_warning << " The angular momentum larger than 4 (g orbitals) may be error about eggbox. " << std::endl;
-			//GlobalV::ofs_warning << " Check file " << __FILE__ << " line " << __LINE__ <<std::endl;
-			//std::cout << " The angular momentum larger than 4 (g orbitals) may be error about eggbox. " << std::endl;
-			//std::cout << " Check file " << __FILE__ << " line " << __LINE__ <<std::endl;
-			ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
-	}
-
-	//ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, 0.0, 0.0, y2);
-	//std::cout<<"angular_momentum_l="<<"  "<<this->angular_momentum_l<<std::endl;
-	//for (int i=0; i<nr; i++)
-	//{
-	//     std::cout<<r_radial[i]<<"  "<<y2[i]<<std::endl;
-	//}
-	//Method 1
-	//	ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (psi_uniform, nr_uniform, dr_uniform, 1, dpsi_uniform);
-	//	ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (psi_uniform, nr_uniform, dr_uniform, 2, ddpsi_uniform);
-
-	double* rad = new double[nr_uniform];
-	for (int ir = 0; ir < nr_uniform; ir++)
-	{
-		rad[ir] = ir*dr_uniform;
-	}
-
-	//	ModuleBase::Mathzone_Add1::SplineD2 (rad, psi_uniform, nr_uniform, 0.0, 0.0, ddpsi_uniform);
-	double* tmp = new double[nr_uniform];
-	ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), y2, 
-			nr, rad, nr_uniform, tmp, ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform));
-
-	// calculate zty
-	// liaochen add 2010-08
-	if( force_flag )	// Peize Lin add if 2017-10-26
-	{
-		ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (
-			ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->psi_uniform), 
-			this->nr_uniform, 
-			dr_uniform, 
-			angular_momentum_l, 
-			tmp);
-
-		this->zty = tmp[0]/ModuleBase::Mathzone_Add1::factorial (angular_momentum_l);
-	}
-
-	delete [] y2;
-	delete [] rad;
-	delete [] tmp;
-	ModuleBase::timer::end("NOrbital_Lm", "extra_uniform");
+    
+    //----------------------------------------------	 
+    // calculate the dpsi_uniform
+    //----------------------------------------------	 
+    this->dpsi_uniform.resize(this->nr_uniform);
+    this->ddpsi_uniform.resize(this->nr_uniform);
+
+    double* y2 = new double[nr];
+
+    //--------------------------------------------------------------------------
+    // old code to calculate the derivate dpsi/dr, 
+    // has problem that the derivatives of orbitals oscillate a lot
+    // around r=0
+    //--------------------------------------------------------------------------
+    //ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, 100000.0, 100000.0, y2);
+    //double yp1=(this->psi[1]-this->psi[0])/this->r_radial[1];
+    //std::cout<<"psi0="<<"  "<<this->psi[0]<<"  "<<"psi1="<<"  "<<this->psi[1]<<"  "<<"r1="<<"  "<<this->r_radial[1]<<std::endl; 
+    //std::cout<<"yp1="<<"  "<<yp1<<std::endl;
+    //ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, yp1, 0.0, y2);
+    
+
+    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+    // new code developed by pengfei.
+    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+    // Peize Lin update 2016-08-31
+    switch( this->angular_momentum_l ) // added by pengfei 13-8-8 different l has different  boundary conditions 
+    {
+        case 0: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
+        case 1: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 100000.0, 100000.0, y2); break;
+        case 2: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
+        case 3: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 100000.0, 100000.0, y2); break;
+        case 4: ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
+        default: 
+            //GlobalV::ofs_warning << " The angular momentum larger than 4 (g orbitals) may be error about eggbox. " << std::endl;
+            //GlobalV::ofs_warning << " Check file " << __FILE__ << " line " << __LINE__ <<std::endl;
+            //std::cout << " The angular momentum larger than 4 (g orbitals) may be error about eggbox. " << std::endl;
+            //std::cout << " Check file " << __FILE__ << " line " << __LINE__ <<std::endl;
+            ModuleBase::Mathzone_Add1::SplineD2 (ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), nr, 0.0, 0.0, y2); break;
+    }
+
+    //ModuleBase::Mathzone_Add1::SplineD2 (r_radial, psi, nr, 0.0, 0.0, y2);
+    //std::cout<<"angular_momentum_l="<<"  "<<this->angular_momentum_l<<std::endl;
+    //for (int i=0; i<nr; i++)
+    //{
+    //     std::cout<<r_radial[i]<<"  "<<y2[i]<<std::endl;
+    //}
+    //Method 1
+    //	ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (psi_uniform, nr_uniform, dr_uniform, 1, dpsi_uniform);
+    //	ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (psi_uniform, nr_uniform, dr_uniform, 2, ddpsi_uniform);
+
+    double* rad = new double[nr_uniform];
+    for (int ir = 0; ir < nr_uniform; ir++)
+    {
+        rad[ir] = ir*dr_uniform;
+    }
+
+    //	ModuleBase::Mathzone_Add1::SplineD2 (rad, psi_uniform, nr_uniform, 0.0, 0.0, ddpsi_uniform);
+    double* tmp = new double[nr_uniform];
+    ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), y2, 
+            nr, rad, nr_uniform, tmp, ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform));
+
+    // calculate zty
+    // liaochen add 2010-08
+    if( force_flag )	// Peize Lin add if 2017-10-26
+    {
+        ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (
+            ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->psi_uniform), 
+            this->nr_uniform, 
+            dr_uniform, 
+            angular_momentum_l, 
+            tmp);
+
+        this->zty = tmp[0]/ModuleBase::Mathzone_Add1::factorial (angular_momentum_l);
+    }
+
+    delete [] y2;
+    delete [] rad;
+    delete [] tmp;
+    ModuleBase::timer::end("NOrbital_Lm", "extra_uniform");
 }
 
 /*
 void Numerical_Orbital_Lm::use_uniform(const double &dr_uniform_in)
 {
-	assert(dr_uniform_in>0.0);
-	this->dr_uniform = dr_uniform_in;
-	// for save: +10, because in real space interpolation,
-	// there may be "one grid point" more than the cutoff.
-	this->nr_uniform = static_cast<int>(rcut/dr_uniform)+10;
-
-	this->psi_uniform.resize(nr_uniform,0);
-
-	std::string orbital_type; 
-	// Peize Lin update 2016-08-31
-	if( 0==this->angular_momentum_l )
-	{
-		orbital_type = 's';
-	}
-	else if( 1==this->angular_momentum_l )
-	{
-		orbital_type = 'p';
-	}
-	else if( 2==this->angular_momentum_l )
-	{
-		orbital_type = 'd';
-	}
-	else if( 3<=this->angular_momentum_l && this->angular_momentum_l<=6 )
-	{
-		orbital_type = 'f'+this->angular_momentum_l-3;
-	}
-	else if( 7<=this->angular_momentum_l && this->angular_momentum_l<=11 )
-	{
-		orbital_type = 'k'+this->angular_momentum_l-7;
-	}
-	else
-	{
-		orbital_type = "L" + ModuleBase::GlobalFunc::TO_STRING(this->angular_momentum_l);
-	}
-		
-	std::cout << "===========================================================" << std::endl;
-	for(int i=0; i<nr_uniform; i++)
-	{
-		this->psi_uniform[i] = 
-			ModuleBase::Mathzone_Add1::Uni_RadialF(ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), this->nr, this->rab[0], i*dr_uniform); 
-	}
-	
-	this->dpsi_uniform.resize(nr_uniform);
-
-	ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (
-		ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi_uniform), 
-		nr_uniform, dr_uniform, 
-		1, 
-		ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform));
+    assert(dr_uniform_in>0.0);
+    this->dr_uniform = dr_uniform_in;
+    // for save: +10, because in real space interpolation,
+    // there may be "one grid point" more than the cutoff.
+    this->nr_uniform = static_cast<int>(rcut/dr_uniform)+10;
+
+    this->psi_uniform.resize(nr_uniform,0);
+
+    std::string orbital_type; 
+    // Peize Lin update 2016-08-31
+    if( 0==this->angular_momentum_l )
+    {
+        orbital_type = 's';
+    }
+    else if( 1==this->angular_momentum_l )
+    {
+        orbital_type = 'p';
+    }
+    else if( 2==this->angular_momentum_l )
+    {
+        orbital_type = 'd';
+    }
+    else if( 3<=this->angular_momentum_l && this->angular_momentum_l<=6 )
+    {
+        orbital_type = 'f'+this->angular_momentum_l-3;
+    }
+    else if( 7<=this->angular_momentum_l && this->angular_momentum_l<=11 )
+    {
+        orbital_type = 'k'+this->angular_momentum_l-7;
+    }
+    else
+    {
+        orbital_type = "L" + ModuleBase::GlobalFunc::TO_STRING(this->angular_momentum_l);
+    }
+        
+    std::cout << "===========================================================" << std::endl;
+    for(int i=0; i<nr_uniform; i++)
+    {
+        this->psi_uniform[i] = 
+            ModuleBase::Mathzone_Add1::Uni_RadialF(ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), this->nr, this->rab[0], i*dr_uniform); 
+    }
+    
+    this->dpsi_uniform.resize(nr_uniform);
+
+    ModuleBase::Mathzone_Add1::Uni_Deriv_Phi (
+        ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi_uniform), 
+        nr_uniform, dr_uniform, 
+        1, 
+        ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform));
 
 #ifdef __NORMAL
 
 #else	
-	if(GlobalV::MY_RANK==0)
-	{
-		std::stringstream ss;
-		ss << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << ".ORBITAL_NOR_uniform.txt";
-
-		std::ofstream ofs(ss.str().c_str());
-
-		for(int i=0; i<nr_uniform; i++)
-		{
-			ofs << std::setw(15) << i*dr_uniform << std::setw(20) << psi_uniform[i] << std::endl;
-		}
-		ofs.close();
-	}
+    if(GlobalV::MY_RANK==0)
+    {
+        std::stringstream ss;
+        ss << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << ".ORBITAL_NOR_uniform.txt";
+
+        std::ofstream ofs(ss.str().c_str());
+
+        for(int i=0; i<nr_uniform; i++)
+        {
+            ofs << std::setw(15) << i*dr_uniform << std::setw(20) << psi_uniform[i] << std::endl;
+        }
+        ofs.close();
+    }
 #endif
 
-	return;
+    return;
 }
 */
 
@@ -405,248 +405,248 @@ void Numerical_Orbital_Lm::use_uniform(const double &dr_uniform_in)
 //use Sbt_new
 void Numerical_Orbital_Lm::cal_kradial(void)
 {
-	assert( this->nr > 0);
-	assert( this->nr_uniform > 0);
-	double *jl = new double[nr];
-	double *integrated_func = new double[nr];
-
-	const double pref = sqrt( 2.0 / ModuleBase::PI );
-	//Sbt method
-	
-	/*
-	double* rad = new double[nr_uniform];
-	for (int ir = 0; ir < nr_uniform; ir++) 
-	{
-		rad[ir] = dr_uniform * ir;
-	}
-	
-	//liaochen add
-	ModuleBase::Mathzone_Add1::Sbt_new (3, angular_momentum_l, 
-							k_radial, dk, nk, 
-							rad, dr_uniform, nr_uniform, 
-							psi_uniform, 0, this->psik);
-	
-	for (int ik = 0; ik < nk; ik++) this->psik[ik] *= (pref*k_radial[ik]);
-	delete [] rad;
-	*/
-	
-	//integration directly
-	for (int ik = 0; ik < nk; ik++)
-	{
-		ModuleBase::Sphbes::Spherical_Bessel(
-				this->nr, 
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->r_radial), 
-				this->k_radial[ik], 
-				this->angular_momentum_l, 
-				jl);
-
-		for (int ir = 0; ir < nr; ir++)
-		{
-			integrated_func[ir] = this->psir[ir] * this->r_radial[ir] * jl[ir];
-		}
-
-		ModuleBase::Integral::Simpson_Integral(
-				this->nr,
-				integrated_func,
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->rab),
-				this->psif[ik]);
-		this->psif[ik] *= pref;
-		this->psik[ik] = this->psif[ik] * k_radial[ik];
-		this->psik2[ik] = this->psik[ik] * k_radial[ik];
-	}
-		
-	delete[] integrated_func;
-	delete[] jl;
+    assert( this->nr > 0);
+    assert( this->nr_uniform > 0);
+    double *jl = new double[nr];
+    double *integrated_func = new double[nr];
+
+    const double pref = sqrt( 2.0 / ModuleBase::PI );
+    //Sbt method
+    
+    /*
+    double* rad = new double[nr_uniform];
+    for (int ir = 0; ir < nr_uniform; ir++) 
+    {
+        rad[ir] = dr_uniform * ir;
+    }
+    
+    //liaochen add
+    ModuleBase::Mathzone_Add1::Sbt_new (3, angular_momentum_l, 
+                            k_radial, dk, nk, 
+                            rad, dr_uniform, nr_uniform, 
+                            psi_uniform, 0, this->psik);
+    
+    for (int ik = 0; ik < nk; ik++) this->psik[ik] *= (pref*k_radial[ik]);
+    delete [] rad;
+    */
+    
+    //integration directly
+    for (int ik = 0; ik < nk; ik++)
+    {
+        ModuleBase::Sphbes::Spherical_Bessel(
+                this->nr, 
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->r_radial), 
+                this->k_radial[ik], 
+                this->angular_momentum_l, 
+                jl);
+
+        for (int ir = 0; ir < nr; ir++)
+        {
+            integrated_func[ir] = this->psir[ir] * this->r_radial[ir] * jl[ir];
+        }
+
+        ModuleBase::Integral::Simpson_Integral(
+                this->nr,
+                integrated_func,
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->rab),
+                this->psif[ik]);
+        this->psif[ik] *= pref;
+        this->psik[ik] = this->psif[ik] * k_radial[ik];
+        this->psik2[ik] = this->psik[ik] * k_radial[ik];
+    }
+        
+    delete[] integrated_func;
+    delete[] jl;
 }
 
 /*
 // Peize Lin add 2017-10-02
 void Numerical_Orbital_Lm::cal_kradial_sbpool(void)
 {
-	assert( this->nr > 0);
-	assert( this->nr_uniform > 0);
-
-	// dr must be all the same for Sph_Bessel_Recursive_Pool and Simpson_Integral
-	const double dr = this->rab[0];
-	for( size_t ir=1; ir<this->nr; ++ir )
-		assert( dr == this->rab[ir] );
-
-	ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
-	for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool )
-		if( this->dk * dr == sb.get_dx() )
-		{
-			pSB = &sb;
-			break;
-		}
-	if(!pSB)
-	{
-		Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
-		pSB = &Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
-	}
-	pSB->set_dx( this->dk * dr );
-	pSB->cal_jlx( this->angular_momentum_l, this->nk, this->nr );
-	const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
-
-	std::vector<double> integrated_func( this->nr );
-	const double pref = sqrt( 2.0 / ModuleBase::PI );
-
-	std::vector<double> psir2(nr);
-	for( size_t ir=0; ir!=nr; ++ir )
-		psir2[ir] = this->psir[ir] * this->r_radial[ir];
-
-	for (int ik = 0; ik < nk; ik++)
-	{
-		const std::vector<double> &jlk = jl[ik];
-		for (int ir = 0; ir < nr; ir++)
-			integrated_func[ir] = psir2[ir] * jlk[ir];
-		ModuleBase::Integral::Simpson_Integral(
-				this->nr,
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(integrated_func),
-				dr,
-				this->psik[ik]);
-		this->psik[ik] *= ( pref * k_radial[ik]);
-	}
+    assert( this->nr > 0);
+    assert( this->nr_uniform > 0);
+
+    // dr must be all the same for Sph_Bessel_Recursive_Pool and Simpson_Integral
+    const double dr = this->rab[0];
+    for( size_t ir=1; ir<this->nr; ++ir )
+        assert( dr == this->rab[ir] );
+
+    ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
+    for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool )
+        if( this->dk * dr == sb.get_dx() )
+        {
+            pSB = &sb;
+            break;
+        }
+    if(!pSB)
+    {
+        Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
+        pSB = &Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
+    }
+    pSB->set_dx( this->dk * dr );
+    pSB->cal_jlx( this->angular_momentum_l, this->nk, this->nr );
+    const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
+
+    std::vector<double> integrated_func( this->nr );
+    const double pref = sqrt( 2.0 / ModuleBase::PI );
+
+    std::vector<double> psir2(nr);
+    for( size_t ir=0; ir!=nr; ++ir )
+        psir2[ir] = this->psir[ir] * this->r_radial[ir];
+
+    for (int ik = 0; ik < nk; ik++)
+    {
+        const std::vector<double> &jlk = jl[ik];
+        for (int ir = 0; ir < nr; ir++)
+            integrated_func[ir] = psir2[ir] * jlk[ir];
+        ModuleBase::Integral::Simpson_Integral(
+                this->nr,
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(integrated_func),
+                dr,
+                this->psik[ik]);
+        this->psik[ik] *= ( pref * k_radial[ik]);
+    }
 }
 */
 
 // Peize Lin add 2017-10-27
 void Numerical_Orbital_Lm::cal_kradial_sbpool(void)
 {
-	assert( this->nr > 0);
-	assert( this->nr_uniform > 0);
-
-	// dr must be all the same for Sph_Bessel_Recursive_Pool
-	const double dr = this->rab[0];
-	
-	for( int ir=1; ir<this->nr; ++ir )
-	{
-		assert( dr == this->rab[ir] );
-	}
-
-	ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
-	for( auto & sb : ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool )
-	{
-		if( this->dk * dr == sb.get_dx() )
-		{
-			pSB = &sb;
-			break;
-		}
-	}
-
-	if(!pSB)
-	{
-		ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
-		pSB = &ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
-	}
-	pSB->set_dx( this->dk * dr );
-	pSB->cal_jlx( this->angular_momentum_l, this->nk, this->nr );
-	const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
-
-	const double pref = sqrt( 2.0 / ModuleBase::PI );
-
-	std::vector<double> r_tmp(nr);
-	for( int ir=0; ir!=nr; ++ir )
-	{
-		r_tmp[ir] = this->psir[ir] * this->r_radial[ir] * this->rab[ir];
-	}
-
-	constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0;
-	r_tmp[0]*=one_three;	
-	r_tmp[nr-1]*=one_three;
-
-	for( int ir=1; ir!=nr-1; ++ir )
-	{
-		r_tmp[ir] *= (ir&1) ? four_three : two_three;
-	}
+    assert( this->nr > 0);
+    assert( this->nr_uniform > 0);
+
+    // dr must be all the same for Sph_Bessel_Recursive_Pool
+    const double dr = this->rab[0];
+    
+    for( int ir=1; ir<this->nr; ++ir )
+    {
+        assert( dr == this->rab[ir] );
+    }
+
+    ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
+    for( auto & sb : ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool )
+    {
+        if( this->dk * dr == sb.get_dx() )
+        {
+            pSB = &sb;
+            break;
+        }
+    }
+
+    if(!pSB)
+    {
+        ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
+        pSB = &ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
+    }
+    pSB->set_dx( this->dk * dr );
+    pSB->cal_jlx( this->angular_momentum_l, this->nk, this->nr );
+    const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
+
+    const double pref = sqrt( 2.0 / ModuleBase::PI );
+
+    std::vector<double> r_tmp(nr);
+    for( int ir=0; ir!=nr; ++ir )
+    {
+        r_tmp[ir] = this->psir[ir] * this->r_radial[ir] * this->rab[ir];
+    }
+
+    constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0;
+    r_tmp[0]*=one_three;	
+    r_tmp[nr-1]*=one_three;
+
+    for( int ir=1; ir!=nr-1; ++ir )
+    {
+        r_tmp[ir] *= (ir&1) ? four_three : two_three;
+    }
 #ifdef _OPENMP
-	#pragma omp parallel for schedule(static)
+    #pragma omp parallel for schedule(static)
 #endif
-	for (int ik = 0; ik < nk; ik++)
-	{
+    for (int ik = 0; ik < nk; ik++)
+    {
 #ifdef __NORMAL
-		double psi_f_tmp = 0.0; 
-		for(int ir=0; ir<nr; ++ir)
-		{
-			psi_f_tmp += r_tmp[ir]*jl[ik][ir];
-		}
-		psi_f_tmp *= pref;
+        double psi_f_tmp = 0.0; 
+        for(int ir=0; ir<nr; ++ir)
+        {
+            psi_f_tmp += r_tmp[ir]*jl[ik][ir];
+        }
+        psi_f_tmp *= pref;
 #else
-		const double psi_f_tmp = 
-		pref * BlasConnector::dot( this->nr, ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_tmp), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(jl[ik]), 1 ) ;
+        const double psi_f_tmp = 
+        pref * BlasConnector::dot( this->nr, ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_tmp), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(jl[ik]), 1 ) ;
 #endif
-		this->psif[ik] = psi_f_tmp;
-		this->psik[ik] = psi_f_tmp * k_radial[ik];
-		this->psik2[ik] = this->psik[ik] * k_radial[ik];
-	}
-	return;
+        this->psif[ik] = psi_f_tmp;
+        this->psik[ik] = psi_f_tmp * k_radial[ik];
+        this->psik2[ik] = this->psik[ik] * k_radial[ik];
+    }
+    return;
 }
 
 // Peize Lin add 2017-12-11
 void Numerical_Orbital_Lm::cal_rradial_sbpool(void)
 {
-	// dr must be all the same for Sph_Bessel_Recursive_Pool
-	const double dr = this->rab[0];
+    // dr must be all the same for Sph_Bessel_Recursive_Pool
+    const double dr = this->rab[0];
 
-	for( int ir=1; ir<this->nr; ++ir )
-	{
-		assert( dr == this->rab[ir] );
-	}
+    for( int ir=1; ir<this->nr; ++ir )
+    {
+        assert( dr == this->rab[ir] );
+    }
 
-	ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
-	for( auto & sb : ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool )
-	{
-		if( dr * dk == sb.get_dx() )
-		{
-			pSB = &sb;
-			break;
-		}
-	}
+    ModuleBase::Sph_Bessel_Recursive::D2* pSB = nullptr;
+    for( auto & sb : ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool )
+    {
+        if( dr * dk == sb.get_dx() )
+        {
+            pSB = &sb;
+            break;
+        }
+    }
 
-	if(!pSB)
-	{
-		ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
-		pSB = &ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
-	}
+    if(!pSB)
+    {
+        ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({});
+        pSB = &ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool.back();
+    }
 
-	pSB->set_dx( dr * dk );
-	pSB->cal_jlx( this->angular_momentum_l, this->nr, this->nk );
+    pSB->set_dx( dr * dk );
+    pSB->cal_jlx( this->angular_momentum_l, this->nr, this->nk );
 
-	const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
+    const std::vector<std::vector<double>> &jl = pSB->get_jlx()[this->angular_momentum_l];
 
-	const double pref = sqrt(2.0/ModuleBase::PI);
+    const double pref = sqrt(2.0/ModuleBase::PI);
 
-	std::vector<double> k_tmp(nk);
+    std::vector<double> k_tmp(nk);
 
-	for( int ik=0; ik!=nk; ++ik )
-	{
-		k_tmp[ik] = this->psik2[ik] * dk;
-	}
+    for( int ik=0; ik!=nk; ++ik )
+    {
+        k_tmp[ik] = this->psik2[ik] * dk;
+    }
 
-	constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0;
+    constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0;
 
-	k_tmp[0]*=one_three;	
-	k_tmp[nk-1]*=one_three;
+    k_tmp[0]*=one_three;	
+    k_tmp[nk-1]*=one_three;
 
-	for( int ik=1; ik!=nk-1; ++ik )
-	{
-		k_tmp[ik] *= (ik&1) ? four_three : two_three;
-	}
+    for( int ik=1; ik!=nk-1; ++ik )
+    {
+        k_tmp[ik] *= (ik&1) ? four_three : two_three;
+    }
 
-	for( int ir = 0; ir!=nr; ++ir )
-	{
+    for( int ir = 0; ir!=nr; ++ir )
+    {
 #ifdef __NORMAL
-		// mohan add 2021-05-08, test needed
-		double kj_dot = 0.0;
-		for( int ik=0; ik<nk; ++ik)
-		{
-			kj_dot += k_tmp[ik]*jl[ir][ik];
-		}
-		this->psi[ir] = pref * kj_dot;
+        // mohan add 2021-05-08, test needed
+        double kj_dot = 0.0;
+        for( int ik=0; ik<nk; ++ik)
+        {
+            kj_dot += k_tmp[ik]*jl[ir][ik];
+        }
+        this->psi[ir] = pref * kj_dot;
 #else
-		this->psi[ir] = pref * BlasConnector::dot( this->nk, ModuleBase::GlobalFunc::VECTOR_TO_PTR(k_tmp), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(jl[ir]), 1 );
+        this->psi[ir] = pref * BlasConnector::dot( this->nk, ModuleBase::GlobalFunc::VECTOR_TO_PTR(k_tmp), 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(jl[ir]), 1 );
 #endif
-		this->psir[ir] = this->psi[ir] * r_radial[ir];
-	}
+        this->psir[ir] = this->psi[ir] * r_radial[ir];
+    }
 }
 
 //===============================================
@@ -657,118 +657,118 @@ void Numerical_Orbital_Lm::cal_rradial_sbpool(void)
 void Numerical_Orbital_Lm::norm_test(void)const
 {
 //	ModuleBase::TITLE(ofs_onscaling, "Numerical_Orbital_Lm", "norm_test");
-	//double asum_r = 0.0;
-	//double asum_k = 0.0;
-
-	// note here psir = psi * r
-	double *f = new double[nr];
-	for(int ir=0; ir<nr; ir++)
-	{
-		f[ir] = this->psir[ir] * this->psir[ir];
-	}
+    //double asum_r = 0.0;
+    //double asum_k = 0.0;
+
+    // note here psir = psi * r
+    double *f = new double[nr];
+    for(int ir=0; ir<nr; ir++)
+    {
+        f[ir] = this->psir[ir] * this->psir[ir];
+    }
 
-	double sumr = 0.0;
-	//double sumk = 0.0;
+    double sumr = 0.0;
+    //double sumk = 0.0;
 
-	ModuleBase::Integral::Simpson_Integral(this->nr, f, ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->rab), sumr);
+    ModuleBase::Integral::Simpson_Integral(this->nr, f, ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->rab), sumr);
 
-	delete[] f;
-	f = new double[nk];
-	for(int ik=0; ik<nk; ik++)
-	{
-		f[ik] = this->psik[ik] * this->psik[ik];
-	}
+    delete[] f;
+    f = new double[nk];
+    for(int ik=0; ik<nk; ik++)
+    {
+        f[ik] = this->psik[ik] * this->psik[ik];
+    }
 
 //	ModuleBase::Integral::Simpson_Integral(this->nk, f, this->k_radial, sumk);
-	
-	//means nothing.
-	//GlobalV::ofs_running << std::setw(12) << sumk << std::endl;
+    
+    //means nothing.
+    //GlobalV::ofs_running << std::setw(12) << sumk << std::endl;
 
-	delete[] f;
-	return;
+    delete[] f;
+    return;
 }
 */
 
 void Numerical_Orbital_Lm::plot(void)const
 {
-	ModuleBase::TITLE("Numerical_Orbital_Lm","plot");
-	
-	std::string orbital_type;
-	// Peize Lin update 2016-08-31
-	if( 0==this->angular_momentum_l )
-	{
-		orbital_type = 's';
-	}
-	else if( 1==this->angular_momentum_l )
-	{
-		orbital_type = 'p';
-	}
-	else if( 2==this->angular_momentum_l )
-	{
-		orbital_type = 'd';
-	}
-	else if( 3<=this->angular_momentum_l && this->angular_momentum_l<=6 )
-	{
-		orbital_type = 'f' + this->angular_momentum_l - 3;
-	}
-	else if( 7<=this->angular_momentum_l && this->angular_momentum_l<=11 )
-	{
-		orbital_type = 'k' + this->angular_momentum_l - 7;
-	}
-	else
-	{
-		orbital_type = "L" + ModuleBase::GlobalFunc::TO_STRING(this->angular_momentum_l);	
-	}
-
-	if(GlobalV::MY_RANK==0)
-	{
-		std::stringstream ssr, ssk, ssru ,ssdru; // 2013-08-10 pengfei
-		ssr << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-"<< orbital_type << index_chi+1 << "-orbital-r.dat";
-
-		ssk << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-k.dat";
-
-		ssru << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-ru.dat";
-
-		ssdru << ModuleBase::get_global_out_dir() << this->label << "/"  // 2013-08-10 pengfei
-			<< this->label << "-" << orbital_type << index_chi+1 << "-orbital-dru.dat";
-
-		std::ofstream ofsr(ssr.str().c_str());
-		std::ofstream ofsk(ssk.str().c_str());
-		std::ofstream ofsru(ssru.str().c_str());
-		std::ofstream ofsdru(ssdru.str().c_str()); // 2013-08-10 pengfei
-
-		if (!ofsk || !ofsr || !ofsru || !ofsdru) // 2013-08-10 pengfei
-		{
-			ModuleBase::WARNING("Numerical_Orbital_Lm : plot", "Can't open files !");
-		}
-
-		for (int i = 0; i < this->nr; i++)
-		{
-			ofsr << this->r_radial[i] << " " << psi[i] << std::endl;
-		}
-
-		for (int i = 0; i < this->nk; i++)
-		{
-			ofsk << this->k_radial[i] << " " << psik[i] << std::endl;
-		}
-
-		for (int i = 0; i < this->nr_uniform; i++)
-		{
-			ofsru << this->dr_uniform * i << " " << psi_uniform[i] << std::endl;
-		}
-
-		for (int i = 0; i < this->nr_uniform; i++)
-		{
-			ofsdru << this->dr_uniform * i << " " << dpsi_uniform[i] << std::endl;// output dphi/dr 2013-08-10  pengfei
-		}
-		ofsr.close();
-		ofsk.close();
-		ofsru.close();
-		ofsdru.close(); // 13-08-10 pengfei
-	}
-
-	return;
+    ModuleBase::TITLE("Numerical_Orbital_Lm","plot");
+    
+    std::string orbital_type;
+    // Peize Lin update 2016-08-31
+    if( 0==this->angular_momentum_l )
+    {
+        orbital_type = 's';
+    }
+    else if( 1==this->angular_momentum_l )
+    {
+        orbital_type = 'p';
+    }
+    else if( 2==this->angular_momentum_l )
+    {
+        orbital_type = 'd';
+    }
+    else if( 3<=this->angular_momentum_l && this->angular_momentum_l<=6 )
+    {
+        orbital_type = 'f' + this->angular_momentum_l - 3;
+    }
+    else if( 7<=this->angular_momentum_l && this->angular_momentum_l<=11 )
+    {
+        orbital_type = 'k' + this->angular_momentum_l - 7;
+    }
+    else
+    {
+        orbital_type = "L" + ModuleBase::GlobalFunc::TO_STRING(this->angular_momentum_l);	
+    }
+
+    if(GlobalV::MY_RANK==0)
+    {
+        std::stringstream ssr, ssk, ssru ,ssdru; // 2013-08-10 pengfei
+        ssr << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-"<< orbital_type << index_chi+1 << "-orbital-r.dat";
+
+        ssk << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << index_chi+1 << "-orbital-k.dat";
+
+        ssru << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << index_chi+1 << "-orbital-ru.dat";
+
+        ssdru << ModuleBase::get_global_out_dir() << this->label << "/"  // 2013-08-10 pengfei
+            << this->label << "-" << orbital_type << index_chi+1 << "-orbital-dru.dat";
+
+        std::ofstream ofsr(ssr.str().c_str());
+        std::ofstream ofsk(ssk.str().c_str());
+        std::ofstream ofsru(ssru.str().c_str());
+        std::ofstream ofsdru(ssdru.str().c_str()); // 2013-08-10 pengfei
+
+        if (!ofsk || !ofsr || !ofsru || !ofsdru) // 2013-08-10 pengfei
+        {
+            ModuleBase::WARNING("Numerical_Orbital_Lm : plot", "Can't open files !");
+        }
+
+        for (int i = 0; i < this->nr; i++)
+        {
+            ofsr << this->r_radial[i] << " " << psi[i] << std::endl;
+        }
+
+        for (int i = 0; i < this->nk; i++)
+        {
+            ofsk << this->k_radial[i] << " " << psik[i] << std::endl;
+        }
+
+        for (int i = 0; i < this->nr_uniform; i++)
+        {
+            ofsru << this->dr_uniform * i << " " << psi_uniform[i] << std::endl;
+        }
+
+        for (int i = 0; i < this->nr_uniform; i++)
+        {
+            ofsdru << this->dr_uniform * i << " " << dpsi_uniform[i] << std::endl;// output dphi/dr 2013-08-10  pengfei
+        }
+        ofsr.close();
+        ofsk.close();
+        ofsru.close();
+        ofsdru.close(); // 13-08-10 pengfei
+    }
+
+    return;
 }
diff --git a/source/source_basis/module_ao/orb_atomic_lm.h b/source/source_basis/module_ao/orb_atomic_lm.h
index e984092f74a..c4bf2b3360d 100644
--- a/source/source_basis/module_ao/orb_atomic_lm.h
+++ b/source/source_basis/module_ao/orb_atomic_lm.h
@@ -19,140 +19,140 @@ using std::vector;
 
 class Numerical_Orbital_Lm
 {
-	friend class Numerical_Orbital;
-	/// the unit test drives cal_kradial(), cal_kradial_sbpool(),
-	/// cal_rradial_sbpool() and plot() directly
-	friend class NumericalOrbitalLmTest;
-
-	public:
-
-	std::vector<double> psi_uniform;// mohan add 2009-5-10
-	std::vector<double> dpsi_uniform; //liaochen add 2010/5/11
-	std::vector<double> ddpsi_uniform; //wenfei add 2022/7/13
-	
-	int nr_uniform;// mohan add 2009-5-10
-	double dr_uniform;// mohan add 2009-5-10
-	double zty; ///< the valus of psi at 0.
-	
-	Numerical_Orbital_Lm();
-	~Numerical_Orbital_Lm();
-
-	// Peize Lin add 2017-12-12
-	enum class Psi_Type{ Psi, Psif, Psik, Psik2 };
-
-	/// EXPLAIN : set information about Numerical_Orbital_Lm
-	void set_orbital_info
-	(
- 		const std::string &label_in,
-	 	const int &index_atom_type_in,
-		const int &angular_momentum_l_in,
-		const int &index_chi_in,
-	    const int &nr_in,
-		const double *rab_in,
-		const double *r_radial_in,
-		const Psi_Type &psi_type,				// Peize Lin add 2017-12-12
-		const double *psi_in,
-		const int &nk_in,
-		const double &dk_in,
-		// Peize Lin delete lat0 2016-02-03
-		const double &dr_uniform,
-		bool flag_plot,						// Peize Lin add flag_plot 2016-08-31
-		bool flag_sbpool,					// Peize Lin add flag_sbpool 2017-10-02
-		const bool &force_flag // mohan add 2021-05-07
-	);
+    friend class Numerical_Orbital;
+    /// the unit test drives cal_kradial(), cal_kradial_sbpool(),
+    /// cal_rradial_sbpool() and plot() directly
+    friend class NumericalOrbitalLmTest;
+
+    public:
+
+    std::vector<double> psi_uniform;// mohan add 2009-5-10
+    std::vector<double> dpsi_uniform; //liaochen add 2010/5/11
+    std::vector<double> ddpsi_uniform; //wenfei add 2022/7/13
+    
+    int nr_uniform;// mohan add 2009-5-10
+    double dr_uniform;// mohan add 2009-5-10
+    double zty; ///< the valus of psi at 0.
+    
+    Numerical_Orbital_Lm();
+    ~Numerical_Orbital_Lm();
+
+    // Peize Lin add 2017-12-12
+    enum class Psi_Type{ Psi, Psif, Psik, Psik2 };
+
+    /// EXPLAIN : set information about Numerical_Orbital_Lm
+    void set_orbital_info
+    (
+        const std::string &label_in,
+        const int &index_atom_type_in,
+        const int &angular_momentum_l_in,
+        const int &index_chi_in,
+        const int &nr_in,
+        const double *rab_in,
+        const double *r_radial_in,
+        const Psi_Type &psi_type,				// Peize Lin add 2017-12-12
+        const double *psi_in,
+        const int &nk_in,
+        const double &dk_in,
+        // Peize Lin delete lat0 2016-02-03
+        const double &dr_uniform,
+        bool flag_plot,						// Peize Lin add flag_plot 2016-08-31
+        bool flag_sbpool,					// Peize Lin add flag_sbpool 2017-10-02
+        const bool &force_flag // mohan add 2021-05-07
+    );
 
 private:
 
-	void copy_parameter(
-		const std::string &label_in,
-		const int &index_atom_type_in,
-		const int &angular_momentum_l_in,
-		const int &index_chi_in,
-		const int &nr_in,
-		const double *rab_in,
-		const double *r_radial_in,
-		const int &nk_in,
-		const double &dk_in,
-		const double &dr_uniform_in);
-
-	void cal_kradial(void);
-	void cal_kradial_sbpool(void);
-	void cal_rradial_sbpool(void);
-	//void norm_test()const;
-	void plot()const;
-	//void use_uniform(const double &dr_uniform_in);
-	void extra_uniform(const double &dr_uniform_in, const bool &force_flag);
-
-	std::string label;
-	int index_atom_type;
-	int angular_momentum_l;
-	int index_chi;
-
-	int nr;
-	int nk;
-
-	double rcut;
-	double kcut;
-	double dk;
-
-	std::vector<double> r_radial; ///<points of r
-	std::vector<double> k_radial;
-
-	std::vector<double> rab;
-
-	std::vector<double> psi;   ///< psi(r)
-	std::vector<double> psir;  ///< psi(r) * r
-	std::vector<double> psif;  ///< psi(k)
-	std::vector<double> psik;  ///< psi(k) * k
-	std::vector<double> psik2; ///< psi(k) * k^2
+    void copy_parameter(
+        const std::string &label_in,
+        const int &index_atom_type_in,
+        const int &angular_momentum_l_in,
+        const int &index_chi_in,
+        const int &nr_in,
+        const double *rab_in,
+        const double *r_radial_in,
+        const int &nk_in,
+        const double &dk_in,
+        const double &dr_uniform_in);
+
+    void cal_kradial(void);
+    void cal_kradial_sbpool(void);
+    void cal_rradial_sbpool(void);
+    //void norm_test()const;
+    void plot()const;
+    //void use_uniform(const double &dr_uniform_in);
+    void extra_uniform(const double &dr_uniform_in, const bool &force_flag);
+
+    std::string label;
+    int index_atom_type;
+    int angular_momentum_l;
+    int index_chi;
+
+    int nr;
+    int nk;
+
+    double rcut;
+    double kcut;
+    double dk;
+
+    std::vector<double> r_radial; ///<points of r
+    std::vector<double> k_radial;
+
+    std::vector<double> rab;
+
+    std::vector<double> psi;   ///< psi(r)
+    std::vector<double> psir;  ///< psi(r) * r
+    std::vector<double> psif;  ///< psi(k)
+    std::vector<double> psik;  ///< psi(k) * k
+    std::vector<double> psik2; ///< psi(k) * k^2
 
 public:
 
-	const std::string& getLabel() const { return label; }
-	const int& getType() const     { return index_atom_type; }
-	const int& getL() const        { return angular_momentum_l; }
-	const int& getChi() const      { return index_chi; }
-
-	const double* getPsiuniform() const  { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi_uniform); }
-	const double* getDpsiuniform() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform); }
-	const int& getNruniform() const { return nr_uniform; }
-	const double& getDruniform() const { return dr_uniform; }
-
-	const int& getNr() const { return nr; }
-	const int& getNk() const { return nk; }
-
-	const double& getRcut() const { return rcut; }
-	const double& getKcut() const { return kcut; }
-	
-	const double* getRadial() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial); }
-	const std::vector<double>& get_r_radial() const  { return r_radial; }
-	const double& getRadial(const int ir) const { return r_radial[ir]; }
-
-	const double* getRab() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab); }
-	const std::vector<double>& get_rab() const { return rab; }
-	const double& getRab(const int ir) const { return rab[ir]; }
-	
-	const double& getDk()const { return dk; }
-	const double* getKpoint() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(k_radial); }
-	const double& getKpoint(const int ik) const { return k_radial[ik]; }
-	const std::vector<double>& get_k_radial() const { return k_radial; }
-
-	const double* getPsi() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi);}
-	const double& getPsi(const int ir) const { return psi[ir];}	
-	const std::vector<double>& get_psi() const { return psi; }
-	const double* getPsi_r() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psir); }
-	const double& getPsi_r(const int ir) const { return psir[ir]; }
-	const std::vector<double>& get_psir() const { return psir; }
-
-	const double* getPsif() const               { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psif); }
-	const double& getPsif(const int ik) const   { return psif[ik]; }
-	const std::vector<double>& get_psif() const      { return psif; }
-	const double* getPsi_k() const              { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik); }
-	const double& getPsi_k(const int ik) const  { return psik[ik]; }
-	const std::vector<double>& get_psi_k() const      { return psik; }
-	const double* getPsi_k2() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2); }
-	const double& getPsi_k2(const int ik) const { return psik2[ik]; }
-	const std::vector<double>& get_psi_k2() const      { return psik2; }
+    const std::string& getLabel() const { return label; }
+    const int& getType() const     { return index_atom_type; }
+    const int& getL() const        { return angular_momentum_l; }
+    const int& getChi() const      { return index_chi; }
+
+    const double* getPsiuniform() const  { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi_uniform); }
+    const double* getDpsiuniform() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform); }
+    const int& getNruniform() const { return nr_uniform; }
+    const double& getDruniform() const { return dr_uniform; }
+
+    const int& getNr() const { return nr; }
+    const int& getNk() const { return nk; }
+
+    const double& getRcut() const { return rcut; }
+    const double& getKcut() const { return kcut; }
+    
+    const double* getRadial() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial); }
+    const std::vector<double>& get_r_radial() const  { return r_radial; }
+    const double& getRadial(const int ir) const { return r_radial[ir]; }
+
+    const double* getRab() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab); }
+    const std::vector<double>& get_rab() const { return rab; }
+    const double& getRab(const int ir) const { return rab[ir]; }
+    
+    const double& getDk()const { return dk; }
+    const double* getKpoint() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(k_radial); }
+    const double& getKpoint(const int ik) const { return k_radial[ik]; }
+    const std::vector<double>& get_k_radial() const { return k_radial; }
+
+    const double* getPsi() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi);}
+    const double& getPsi(const int ir) const { return psi[ir];}	
+    const std::vector<double>& get_psi() const { return psi; }
+    const double* getPsi_r() const { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psir); }
+    const double& getPsi_r(const int ir) const { return psir[ir]; }
+    const std::vector<double>& get_psir() const { return psir; }
+
+    const double* getPsif() const               { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psif); }
+    const double& getPsif(const int ik) const   { return psif[ik]; }
+    const std::vector<double>& get_psif() const      { return psif; }
+    const double* getPsi_k() const              { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik); }
+    const double& getPsi_k(const int ik) const  { return psik[ik]; }
+    const std::vector<double>& get_psi_k() const      { return psik; }
+    const double* getPsi_k2() const             { return ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2); }
+    const double& getPsi_k2(const int ik) const { return psik2[ik]; }
+    const std::vector<double>& get_psi_k2() const      { return psik2; }
 };
 
 #endif
diff --git a/source/source_basis/module_ao/orb_gaunt_table.cpp b/source/source_basis/module_ao/orb_gaunt_table.cpp
index 8caddfc4743..26c3e9329fe 100644
--- a/source/source_basis/module_ao/orb_gaunt_table.cpp
+++ b/source/source_basis/module_ao/orb_gaunt_table.cpp
@@ -20,14 +20,14 @@ void ORB_gaunt_table::init_Gaunt(const int &lmax)
     ModuleBase::TITLE("ORB_gaunt_table", "init_Gaunt");
     ModuleBase::timer::start("ORB_gaunt_table", "init_Gaunt");
     
-	this->Lmax_Gaunt_Coefficients = lmax;
-	const int nlm = (lmax * 2 + 1) * (lmax * 2 + 1);
-	this->Gaunt_Coefficients.create(nlm, nlm, nlm);
+    this->Lmax_Gaunt_Coefficients = lmax;
+    const int nlm = (lmax * 2 + 1) * (lmax * 2 + 1);
+    this->Gaunt_Coefficients.create(nlm, nlm, nlm);
 
-	// Becaful! , L ends at 2*lmax+1
+    // Becaful! , L ends at 2*lmax+1
     for (int L = 0; L < 2*lmax + 1; L++)
     {
-		// m order is ( 0,0,1,-1,0,1,-1,2,-2...)
+        // m order is ( 0,0,1,-1,0,1,-1,2,-2...)
         for (int m = 0; m < 2*L + 1 ; m++)
         {
             const int dim = this->get_lm_index(L,m);
@@ -44,10 +44,10 @@ void ORB_gaunt_table::init_Gaunt(const int &lmax)
                             /////////////////////
                             ///call Calculate::Cal_G
                             ////////////////////
-					
-							Gaunt_Coefficients(dim1, dim2, dim) = 
-								this->Get_Gaunt_SH (L1, m1, L2, m2, L, m);	
-						}// m2
+                    
+                            Gaunt_Coefficients(dim1, dim2, dim) = 
+                                this->Get_Gaunt_SH (L1, m1, L2, m2, L, m);	
+                        }// m2
                     }// L2
                 }// m1
             }// L1
@@ -62,96 +62,96 @@ void ORB_gaunt_table::init_Gaunt(const int &lmax)
 double ORB_gaunt_table::Cal_Gaunt_single
 (
     const int &L1, 
-	const int &m1,
+    const int &m1,
     const int &L2, 
-	const int &m2,
+    const int &m2,
     const int &L, 
-	const int &m,
+    const int &m,
     const double &s1, 
-	const double &e1,
+    const double &e1,
     const double &s2, 
-	const double &e2
+    const double &e2
 )
 {
-	ModuleBase::timer::start("ORB_gaunt_table", "Cal_Gaunt_single");
-	if ((L1 - L2 - L) % 2 != 0)
-	{
-		return 0.0;
-	}
-
-	double result = 0.0;
-	static double absc[16] = { 
-		-0.9894009349916499, -0.9445750230732326, -0.8656312023878318, -0.755404408355003, 
-		-0.6178762444026438, -0.4580167776572274, -0.2816035507792589, -0.09501250983763744, 
-		0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 
-		0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 };
-
-	static double weight[16] = { 
-		0.02715245941175406, 0.06225352393864778, 0.0951585116824929, 0.1246289712555339, 
-		0.1495959888165768, 0.1691565193950026, 0.1826034150449236, 0.1894506104550685, 
-		0.1894506104550685, 0.1826034150449236, 0.1691565193950026, 0.1495959888165768, 
-		0.1246289712555339, 0.0951585116824929, 0.06225352393864778, 0.02715245941175406 };
-
-	for (int i = 0;i < 16;i++)
-	{
-		for (int j = 0;j < 16;j++)
-		{
-			double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2;
-
-			result += weight[i] * weight[j] * sin(theta) *
-			          this->Ylm_Gaunt( this->get_lm_index(L1, m1), 16 * i + j) *
-			          this->Ylm_Gaunt( this->get_lm_index(L2, m2), 16 * i + j) *
-			          this->Ylm_Gaunt( this->get_lm_index(L,  m), 16 * i + j);
-		}
-	}
-
-	result *= ((e1 - s1) / 2) * ((e2 - s2) / 2);
-	ModuleBase::timer::end("ORB_gaunt_table", "Cal_Gaunt_single");
-	return result;
+    ModuleBase::timer::start("ORB_gaunt_table", "Cal_Gaunt_single");
+    if ((L1 - L2 - L) % 2 != 0)
+    {
+        return 0.0;
+    }
+
+    double result = 0.0;
+    static double absc[16] = { 
+        -0.9894009349916499, -0.9445750230732326, -0.8656312023878318, -0.755404408355003, 
+        -0.6178762444026438, -0.4580167776572274, -0.2816035507792589, -0.09501250983763744, 
+        0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 
+        0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 };
+
+    static double weight[16] = { 
+        0.02715245941175406, 0.06225352393864778, 0.0951585116824929, 0.1246289712555339, 
+        0.1495959888165768, 0.1691565193950026, 0.1826034150449236, 0.1894506104550685, 
+        0.1894506104550685, 0.1826034150449236, 0.1691565193950026, 0.1495959888165768, 
+        0.1246289712555339, 0.0951585116824929, 0.06225352393864778, 0.02715245941175406 };
+
+    for (int i = 0;i < 16;i++)
+    {
+        for (int j = 0;j < 16;j++)
+        {
+            double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2;
+
+            result += weight[i] * weight[j] * sin(theta) *
+                      this->Ylm_Gaunt( this->get_lm_index(L1, m1), 16 * i + j) *
+                      this->Ylm_Gaunt( this->get_lm_index(L2, m2), 16 * i + j) *
+                      this->Ylm_Gaunt( this->get_lm_index(L,  m), 16 * i + j);
+        }
+    }
+
+    result *= ((e1 - s1) / 2) * ((e2 - s2) / 2);
+    ModuleBase::timer::end("ORB_gaunt_table", "Cal_Gaunt_single");
+    return result;
 }
 */
 /*
 void ORB_gaunt_table::init_Ylm_Gaunt
 (
- 	const int &lmax,
+    const int &lmax,
     const double &s1, 
-	const double &e1,
+    const double &e1,
     const double &s2, 
-	const double &e2
+    const double &e2
 )
 {
-	ModuleBase::TITLE("ORB_gaunt_table", "init_Ylm_Gaunt");
-	ModuleBase::timer::start("ORB_gaunt_table", "inite_Ylm_Gaunt");
+    ModuleBase::TITLE("ORB_gaunt_table", "init_Ylm_Gaunt");
+    ModuleBase::timer::start("ORB_gaunt_table", "inite_Ylm_Gaunt");
 
-	const int nlm = (2*lmax+1) * (2*lmax+1);
+    const int nlm = (2*lmax+1) * (2*lmax+1);
 
-	static double absc[16] = { 
-		-0.9894009349916499, -0.9445750230732326, -0.8656312023878318, -0.755404408355003, 
-		-0.6178762444026438, -0.4580167776572274, -0.2816035507792589, -0.09501250983763744, 
-		0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 
-		0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 };
+    static double absc[16] = { 
+        -0.9894009349916499, -0.9445750230732326, -0.8656312023878318, -0.755404408355003, 
+        -0.6178762444026438, -0.4580167776572274, -0.2816035507792589, -0.09501250983763744, 
+        0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 
+        0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 };
 
-	//initialization of ylm_map
+    //initialization of ylm_map
 
-	ModuleBase::Vector3<double> g_gaunt[256];
+    ModuleBase::Vector3<double> g_gaunt[256];
 
-	this->Ylm_Gaunt.create(nlm , 256);
+    this->Ylm_Gaunt.create(nlm , 256);
 
-	for (int i = 0; i < 16; i++)
-	{
-		for (int j = 0; j < 16; j++)
-		{
-			const double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2;
-			const double phi = ((s2 + e2) + (e2 - s2) * absc[j]) / 2;
-			ModuleBase::Vector3<double> u(sin(theta) * cos(phi), sin(theta) * sin(phi), cos(theta));
-			g_gaunt[16*i+j] = u;
-		}
-	}
+    for (int i = 0; i < 16; i++)
+    {
+        for (int j = 0; j < 16; j++)
+        {
+            const double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2;
+            const double phi = ((s2 + e2) + (e2 - s2) * absc[j]) / 2;
+            ModuleBase::Vector3<double> u(sin(theta) * cos(phi), sin(theta) * sin(phi), cos(theta));
+            g_gaunt[16*i+j] = u;
+        }
+    }
 
-	ModuleBase::YlmReal::Ylm_Real(nlm, 256, &g_gaunt[0], this->Ylm_Gaunt);
+    ModuleBase::YlmReal::Ylm_Real(nlm, 256, &g_gaunt[0], this->Ylm_Gaunt);
 
-	ModuleBase::timer::start("ORB_gaunt_table", "init_Ylm_Gaunt");
-	return;
+    ModuleBase::timer::start("ORB_gaunt_table", "init_Ylm_Gaunt");
+    return;
 }
 */
 
@@ -159,294 +159,294 @@ void ORB_gaunt_table::init_Ylm_Gaunt
 ///effective pointers
 int ORB_gaunt_table::EP_EL(const int& L)
 {
-	if(L % 2 == 0) return (L+2) * (L+4) * (3*L*L+14*L+24) / 192;
-	else return (L+1) * (L+3) * (L+5) * (3*L+5) / 192;
+    if(L % 2 == 0) return (L+2) * (L+4) * (3*L*L+14*L+24) / 192;
+    else return (L+1) * (L+3) * (L+5) * (3*L+5) / 192;
 }
 
 
 int ORB_gaunt_table::index_func
 (
- 	const int& l1,
-	const int& l2,
-	const int& l3,
-	const int& m3
+    const int& l1,
+    const int& l2,
+    const int& l3,
+    const int& m3
 )
 {
-	const int aux1 = l1*(l1*l1*l1+6*l1*l1+11*l1+6)/24;
-	const int aux2 = l2*(l2*l2+3*l2+2)/6;
-	const int aux3 = l3*(l3+1)/2;
-	
-	return aux1 + aux2 + aux3 + m3;
+    const int aux1 = l1*(l1*l1*l1+6*l1*l1+11*l1+6)/24;
+    const int aux2 = l2*(l2*l2+3*l2+2)/6;
+    const int aux3 = l3*(l3+1)/2;
+    
+    return aux1 + aux2 + aux3 + m3;
 }
 
 
 void ORB_gaunt_table::init_Gaunt_CH(const int& Lmax)
 {
-	ModuleBase::TITLE("ORB_gaunt_table","init_Gaunt_CH");
-	ModuleBase::timer::start("ORB_gaunt_table","init_Gaunt_CH");
-
-	this->Lmax_Gaunt_CH = Lmax;
-	int L = 2*Lmax + 1;
-	int Eff_Np = this->EP_EL(L);
-
-	ModuleBase::Memory::record("ORB::Gaunt_CH", sizeof(double) * Eff_Np * 30);
-	
-	int ic1 = 0;
-	for(int l1 = 0; l1 <= L; l1++)
-	{
-		for(int l2 = 0; l2 <= l1; l2++)
-		{
-			for(int l3 = 0; l3 <= l2; l3++)
-			{
-				for(int m3 = 0; m3 <= l3; m3++)
-				{
-					int idx = index_func(l1, l2, l3, m3);
-					assert(ic1 == idx);
-					
-					int l_sum = l1 + l2 + l3;
-					if((l_sum % 2 == 0) && (l2 + l3 >= l1))
-					{
-						int uplmt_m2 = l1 - m3 > l2 ? l2 : l1 - m3;
-
-						int ic2 = 0;
-						for(int m2 = -l2; m2 <= uplmt_m2; m2++)
-						{
-							//m1 + m2 + m3 == 0
-							int m1 = -m2 - m3;
-							assert(std::abs(m1) <= l1);
-
-							Gaunt_CH[ic1][ic2] = Calc_Gaunt_CH(l1, m1, l2, m2, l3, m3);
-							ic2++;
-						}
-					}
-
-					ic1++;
-				}// m3
-			}// l3
-		}// l2
-	} // l1
-
-	ModuleBase::timer::end("ORB_gaunt_table","init_Gaunt_CH");
-	return;
+    ModuleBase::TITLE("ORB_gaunt_table","init_Gaunt_CH");
+    ModuleBase::timer::start("ORB_gaunt_table","init_Gaunt_CH");
+
+    this->Lmax_Gaunt_CH = Lmax;
+    int L = 2*Lmax + 1;
+    int Eff_Np = this->EP_EL(L);
+
+    ModuleBase::Memory::record("ORB::Gaunt_CH", sizeof(double) * Eff_Np * 30);
+    
+    int ic1 = 0;
+    for(int l1 = 0; l1 <= L; l1++)
+    {
+        for(int l2 = 0; l2 <= l1; l2++)
+        {
+            for(int l3 = 0; l3 <= l2; l3++)
+            {
+                for(int m3 = 0; m3 <= l3; m3++)
+                {
+                    int idx = index_func(l1, l2, l3, m3);
+                    assert(ic1 == idx);
+                    
+                    int l_sum = l1 + l2 + l3;
+                    if((l_sum % 2 == 0) && (l2 + l3 >= l1))
+                    {
+                        int uplmt_m2 = l1 - m3 > l2 ? l2 : l1 - m3;
+
+                        int ic2 = 0;
+                        for(int m2 = -l2; m2 <= uplmt_m2; m2++)
+                        {
+                            //m1 + m2 + m3 == 0
+                            int m1 = -m2 - m3;
+                            assert(std::abs(m1) <= l1);
+
+                            Gaunt_CH[ic1][ic2] = Calc_Gaunt_CH(l1, m1, l2, m2, l3, m3);
+                            ic2++;
+                        }
+                    }
+
+                    ic1++;
+                }// m3
+            }// l3
+        }// l2
+    } // l1
+
+    ModuleBase::timer::end("ORB_gaunt_table","init_Gaunt_CH");
+    return;
 }
 
 
 //using wigner 3j expression
 double ORB_gaunt_table::Calc_Gaunt_CH
 (
- 	const int& l1,
-	const int& m1,
-	const int& l2, 
-	const int& m2,
-	const int& l3,
-	const int& m3
+    const int& l1,
+    const int& m1,
+    const int& l2, 
+    const int& m2,
+    const int& l3,
+    const int& m3
 )
 {
-	ModuleBase::timer::start("ORB_gaunt_table","Calc_Gaunt_CH");
-	
-	double fac = sqrt((2*l1+1) * (2*l2+1) * (2*l3+1) / ModuleBase::FOUR_PI);
+    ModuleBase::timer::start("ORB_gaunt_table","Calc_Gaunt_CH");
+    
+    double fac = sqrt((2*l1+1) * (2*l2+1) * (2*l3+1) / ModuleBase::FOUR_PI);
 
-	int g = (l1+l2+l3)/2;
-	double triangle_f = sqrt( Fact(l1+l2-l3) * Fact(l1-l2+l3) * Fact(-l1+l2+l3) / Fact(2*g+1) );
+    int g = (l1+l2+l3)/2;
+    double triangle_f = sqrt( Fact(l1+l2-l3) * Fact(l1-l2+l3) * Fact(-l1+l2+l3) / Fact(2*g+1) );
 
-	fac *= pow(-1.0, g) * triangle_f * Fact(g) / Fact(g-l1) / Fact(g-l2) / Fact(g-l3);
+    fac *= pow(-1.0, g) * triangle_f * Fact(g) / Fact(g-l1) / Fact(g-l2) / Fact(g-l3);
 
-	double aux1 = sqrt(Fact(l1+m1) * Fact(l1-m1) * Fact(l2+m2) * Fact(l2-m2) * Fact(l3+m3) * Fact(l3-m3));
+    double aux1 = sqrt(Fact(l1+m1) * Fact(l1-m1) * Fact(l2+m2) * Fact(l2-m2) * Fact(l3+m3) * Fact(l3-m3));
 
-	int kmin = 0;
+    int kmin = 0;
     int kmax = 0;
-	
-	kmin = (l2-l3-m1) > (l1-l3+m2) ? (l2-l3-m1) : (l1-l3+m2);
-	kmin = kmin > 0 ? kmin : 0;
-
-	kmax = (l1+l2-l3) > (l1-m1) ? (l1-m1) : (l1+l2-l3);
-	kmax = kmax > (l2+m2) ? (l2+m2) : kmax;
-
-	double aux2 = 0.0;
-	for(int k = kmin; k <= kmax; k++)
-	{
-		aux2 += pow(-1.0, k) / Fact(k) / Fact(l1+l2-l3-k) / Fact(l1-m1-k) / Fact(l2+m2-k)
-					/ Fact(l3-l2+m1+k) / Fact(l3-l1+k-m2);
-	}
-
-	ModuleBase::timer::end("ORB_gaunt_table","Calc_Gaunt_CH");
-	return fac * pow(-1.0, l1-l2-m3) * triangle_f * aux1 * aux2;
+    
+    kmin = (l2-l3-m1) > (l1-l3+m2) ? (l2-l3-m1) : (l1-l3+m2);
+    kmin = kmin > 0 ? kmin : 0;
+
+    kmax = (l1+l2-l3) > (l1-m1) ? (l1-m1) : (l1+l2-l3);
+    kmax = kmax > (l2+m2) ? (l2+m2) : kmax;
+
+    double aux2 = 0.0;
+    for(int k = kmin; k <= kmax; k++)
+    {
+        aux2 += pow(-1.0, k) / Fact(k) / Fact(l1+l2-l3-k) / Fact(l1-m1-k) / Fact(l2+m2-k)
+                    / Fact(l3-l2+m1+k) / Fact(l3-l1+k-m2);
+    }
+
+    ModuleBase::timer::end("ORB_gaunt_table","Calc_Gaunt_CH");
+    return fac * pow(-1.0, l1-l2-m3) * triangle_f * aux1 * aux2;
 }
-	
+    
 
 double ORB_gaunt_table::Get_Gaunt_CH
 (
- 	const int& l1,
-	const int& m1,
-	const int& l2,
-	const int& m2,
-	const int& l3,
-	const int& m3
+    const int& l1,
+    const int& m1,
+    const int& l2,
+    const int& m2,
+    const int& l3,
+    const int& m3
 )
 {
-	assert(l1 >= 0);
-	assert(l2 >= 0);
-	assert(l3 >= 0);
-	
-	int l_sum = l1 + l2 + l3;
-	
-	if(l_sum % 2 == 1) return 0.0;
-	
-	if(std::abs(m1) > l1 || std::abs(m2) > l2 || std::abs(m3) > l3) return 0.0;
-
-	if( (m1 + m2 + m3) != 0) return 0.0;
+    assert(l1 >= 0);
+    assert(l2 >= 0);
+    assert(l3 >= 0);
+    
+    int l_sum = l1 + l2 + l3;
+    
+    if(l_sum % 2 == 1) return 0.0;
+    
+    if(std::abs(m1) > l1 || std::abs(m2) > l2 || std::abs(m3) > l3) return 0.0;
+
+    if( (m1 + m2 + m3) != 0) return 0.0;
 
     int L1 = l1;
-	int M1 = m1;
-	int L2 = l2;
+    int M1 = m1;
+    int L2 = l2;
     int M2 = m2;
-	Swap(L1, M1, L2, M2);
-
-	int L3 = l3;
-	int M3 = m3;
-	Swap(L1, M1, L3, M3);
-
-	Swap(L2, M2, L3, M3);
-
-	if(M3 < 0)
-	{
-		M1 = -M1;
-		M2 = -M2;
-		M3 = -M3;
-	}
-
-	int ic1 = index_func(L1, L2, L3, M3);
-	int ic2 = M2 + L2;
-
-	try
-	{ 
-		return Gaunt_CH.at(ic1).at(ic2); 
-	} // Peize Lin add 2016-08-26
-	catch( std::out_of_range )
-	{ 
-		return 0; 
-	}
+    Swap(L1, M1, L2, M2);
+
+    int L3 = l3;
+    int M3 = m3;
+    Swap(L1, M1, L3, M3);
+
+    Swap(L2, M2, L3, M3);
+
+    if(M3 < 0)
+    {
+        M1 = -M1;
+        M2 = -M2;
+        M3 = -M3;
+    }
+
+    int ic1 = index_func(L1, L2, L3, M3);
+    int ic2 = M2 + L2;
+
+    try
+    { 
+        return Gaunt_CH.at(ic1).at(ic2); 
+    } // Peize Lin add 2016-08-26
+    catch( std::out_of_range )
+    { 
+        return 0; 
+    }
 }
-	
+    
 
 ///Input value, 
 ///m1, m2, m3 are restricted within 0 to 2l+1, 
 ///and should be transformed first.
 double ORB_gaunt_table::Get_Gaunt_SH
 (
- 	const int& l1,
-	const int& mm1,
-	const int& l2,
-	const int& mm2,
-	const int& l3,
-	const int& mm3
+    const int& l1,
+    const int& mm1,
+    const int& l2,
+    const int& mm2,
+    const int& l3,
+    const int& mm3
 )
 {
-	
-	//Tranform M index
-	int m1 = Index_M(mm1);
-	int m2 = Index_M(mm2);
-	int m3 = Index_M(mm3);
-
-	if(m1 >= 0 && m2 >= 0 && m3 >= 0)
-	{
-		if(m1 * m2 * m3 > 0)
-		{
-			if(m1 == m2 + m3) return pow(-1.0, m1) * sqrt(2.0) / 2.0 
-											* Get_Gaunt_CH(l1, -m1, l2, m2, l3, m3);
-			else if(m2 == m1 + m3) return pow(-1.0, m2) * sqrt(2.0) / 2.0
-												* Get_Gaunt_CH(l1, m1, l2, -m2, l3, m3);
-			else if(m3 == m1 + m2) return pow(-1.0, m3) * sqrt(2.0) / 2.0 
-												* Get_Gaunt_CH(l1, m1, l2, m2, l3, -m3);
-			else return 0.0;
-		}
-		else
-		{
-			if(m1 == 0 && m2 == 0 && m3 == 0) return Get_Gaunt_CH(l1, 0, l2, 0, l3, 0);
-			else if( (m1 == 0) && (m2 == m3)) return pow(-1.0, m2) * Get_Gaunt_CH(l1, 0, l2, m2, l3, -m2);
-			else if( (m2 == 0) && (m3 == m1)) return pow(-1.0, m1) * Get_Gaunt_CH(l2, 0, l1, m1, l3, -m1);
-			else if( (m3 == 0) && (m1 == m2)) return pow(-1.0, m2) * Get_Gaunt_CH(l3, 0, l2, m2, l1, -m2);
-			else return 0.0;
-		}
-	}
-	else
-	{
-		if(m1 >= 0 && m2 < 0 && m3 < 0) 
-		{
-			if((m1 == 0) && (m2 == m3)) return pow(-1.0, m2) * Get_Gaunt_CH(l1, 0, l2, m2, l3, -m2);
-			else if(m1 > 0 && (m2 == m1+m3)) 
-				return pow(-1.0, m3) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, -m2, l3, m3);
-			else if(m1 > 0 && (m3 == m1+m2)) 
-				return pow(-1.0, m2) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, m2, l3, -m3);
-			else if(m1 > 0 && ( (m1+m2+m3) == 0)) 
-				return pow(-1.0, m1+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, m2, l3, m3);
-			else return 0.0;
-		}
-		else if(m2 >= 0 && m1 < 0 && m3 < 0)
-		{
-			if((m2 == 0) && (m1 == m3)) return pow(-1.0, m1) * Get_Gaunt_CH(l2, 0, l1, m1, l3, -m1);
-			else if(m2 > 0 && (m1 == (m2 + m3))) 
-				return pow(-1.0, m3) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, -m1, l3, m3);
-			else if(m2 > 0 && (m3 == (m2 + m1))) 
-				return pow(-1.0, m1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, m1, l3, -m3);
-			else if(m2 > 0 && ((m1+m2+m3) == 0)) 
-				return pow(-1.0, m2+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, m1, l3, m3);
-			else return 0.0;
-			
-		}
-		else if(m3 >= 0 && m1 < 0 && m2 < 0)
-		{
-			if((m3 == 0) && (m1 == m2)) return pow(-1.0, m1) * Get_Gaunt_CH(l3, 0, l1, m1, l2, -m1);
-			else if(m3 > 0 && (m1 == m3+m2)) 
-				return pow(-1.0, m2) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, -m1, l2, m2);
-			else if(m3 > 0 && (m2 == m3+m1)) 
-				return pow(-1.0, m1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, m1, l2, -m2);
-			else if(m3 > 0 && ( (m1+m2+m3) == 0)) 
-				return pow(-1.0, m3+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, m1, l2, m2);
-			else return 0.0;
-		}	
-		else return 0.0;
-	}
+    
+    //Tranform M index
+    int m1 = Index_M(mm1);
+    int m2 = Index_M(mm2);
+    int m3 = Index_M(mm3);
+
+    if(m1 >= 0 && m2 >= 0 && m3 >= 0)
+    {
+        if(m1 * m2 * m3 > 0)
+        {
+            if(m1 == m2 + m3) return pow(-1.0, m1) * sqrt(2.0) / 2.0 
+                                            * Get_Gaunt_CH(l1, -m1, l2, m2, l3, m3);
+            else if(m2 == m1 + m3) return pow(-1.0, m2) * sqrt(2.0) / 2.0
+                                                * Get_Gaunt_CH(l1, m1, l2, -m2, l3, m3);
+            else if(m3 == m1 + m2) return pow(-1.0, m3) * sqrt(2.0) / 2.0 
+                                                * Get_Gaunt_CH(l1, m1, l2, m2, l3, -m3);
+            else return 0.0;
+        }
+        else
+        {
+            if(m1 == 0 && m2 == 0 && m3 == 0) return Get_Gaunt_CH(l1, 0, l2, 0, l3, 0);
+            else if( (m1 == 0) && (m2 == m3)) return pow(-1.0, m2) * Get_Gaunt_CH(l1, 0, l2, m2, l3, -m2);
+            else if( (m2 == 0) && (m3 == m1)) return pow(-1.0, m1) * Get_Gaunt_CH(l2, 0, l1, m1, l3, -m1);
+            else if( (m3 == 0) && (m1 == m2)) return pow(-1.0, m2) * Get_Gaunt_CH(l3, 0, l2, m2, l1, -m2);
+            else return 0.0;
+        }
+    }
+    else
+    {
+        if(m1 >= 0 && m2 < 0 && m3 < 0) 
+        {
+            if((m1 == 0) && (m2 == m3)) return pow(-1.0, m2) * Get_Gaunt_CH(l1, 0, l2, m2, l3, -m2);
+            else if(m1 > 0 && (m2 == m1+m3)) 
+                return pow(-1.0, m3) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, -m2, l3, m3);
+            else if(m1 > 0 && (m3 == m1+m2)) 
+                return pow(-1.0, m2) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, m2, l3, -m3);
+            else if(m1 > 0 && ( (m1+m2+m3) == 0)) 
+                return pow(-1.0, m1+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l1, m1, l2, m2, l3, m3);
+            else return 0.0;
+        }
+        else if(m2 >= 0 && m1 < 0 && m3 < 0)
+        {
+            if((m2 == 0) && (m1 == m3)) return pow(-1.0, m1) * Get_Gaunt_CH(l2, 0, l1, m1, l3, -m1);
+            else if(m2 > 0 && (m1 == (m2 + m3))) 
+                return pow(-1.0, m3) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, -m1, l3, m3);
+            else if(m2 > 0 && (m3 == (m2 + m1))) 
+                return pow(-1.0, m1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, m1, l3, -m3);
+            else if(m2 > 0 && ((m1+m2+m3) == 0)) 
+                return pow(-1.0, m2+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l2, m2, l1, m1, l3, m3);
+            else return 0.0;
+            
+        }
+        else if(m3 >= 0 && m1 < 0 && m2 < 0)
+        {
+            if((m3 == 0) && (m1 == m2)) return pow(-1.0, m1) * Get_Gaunt_CH(l3, 0, l1, m1, l2, -m1);
+            else if(m3 > 0 && (m1 == m3+m2)) 
+                return pow(-1.0, m2) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, -m1, l2, m2);
+            else if(m3 > 0 && (m2 == m3+m1)) 
+                return pow(-1.0, m1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, m1, l2, -m2);
+            else if(m3 > 0 && ( (m1+m2+m3) == 0)) 
+                return pow(-1.0, m3+1) * sqrt(2.0) / 2.0 * Get_Gaunt_CH(l3, m3, l1, m1, l2, m2);
+            else return 0.0;
+        }	
+        else return 0.0;
+    }
 
 }
 
 
 double ORB_gaunt_table::Fact(const int& n)
 {
-	double val = 1.0;
-	for(int i = 1; i <= n; i++)
-	{
-		val *= static_cast<double>(i);
-	}
-	return val;
+    double val = 1.0;
+    for(int i = 1; i <= n; i++)
+    {
+        val *= static_cast<double>(i);
+    }
+    return val;
 }
 
 
 void ORB_gaunt_table::Swap(
-	int& l1, 
-	int& m1, 
-	int& l2, 
-	int & m2)
+    int& l1, 
+    int& m1, 
+    int& l2, 
+    int & m2)
 {
-	int tmp1=0, tmp2=0;
-	if(l1 >= l2) return;
-	else
-	{
-		tmp1 = l2;
-		tmp2 = m2;
-		
-		l2 = l1;
-		m2 = m1;
-
-		l1 = tmp1;
-		m1 = tmp2;
-	}
-	return;
+    int tmp1=0, tmp2=0;
+    if(l1 >= l2) return;
+    else
+    {
+        tmp1 = l2;
+        tmp2 = m2;
+        
+        l2 = l1;
+        m2 = m1;
+
+        l1 = tmp1;
+        m1 = tmp2;
+    }
+    return;
 }
 
 
 int ORB_gaunt_table::Index_M(const int& m)
 {
-	if(m % 2 == 0) return (- m / 2);
-	else return ((m+1) / 2);
+    if(m % 2 == 0) return (- m / 2);
+    else return ((m+1) / 2);
 }
diff --git a/source/source_basis/module_ao/orb_gaunt_table.h b/source/source_basis/module_ao/orb_gaunt_table.h
index 0e9aefdb701..a9d9b5c2f7e 100644
--- a/source/source_basis/module_ao/orb_gaunt_table.h
+++ b/source/source_basis/module_ao/orb_gaunt_table.h
@@ -7,126 +7,126 @@
 
 class ORB_gaunt_table
 {
-	public:
-
-	ORB_gaunt_table();
-	~ORB_gaunt_table();
-
-	/**
-	 * Method 2: 
-	 * using WIgner 3j symbols
-	 * \f$ Y(l1,m1), Y(l2,m2), Y(L,M) \f$
-	*/
-	
-	void init_Gaunt_CH(const int& Lmax);
-	double Get_Gaunt_CH(
-							const int& l1,
-							const int& m1,
-							const int& l2,
-							const int& m2,
-							const int& l3,
-							const int& m3	);
-
-	///M defined here are restricted within 0 to 2l+1
-	///
-	///should be transformed first
-	double Get_Gaunt_SH(
-							const int& l1,
-							const int& mm1,
-							const int& l2,
-							const int& mm2,
-							const int& l3,
-							const int& mm3	);
-
-	double Calc_Gaunt_CH(
-							const int& l1,
-							const int& m1,
-							const int& l2,
-							const int& m2,
-							const int& l3,
-							const int& m3	);
-					
-
-	/**
-	 * MEthod 2
-	 *
-	 * Directly Calculate integral of
-	 * \f$ S(l_1,m_1), S(l_2,m_2), S(L,M) \f$
-	 */
-	ModuleBase::realArray Gaunt_Coefficients;
-
-	/// (1) Make Ylm_Gaunt Table.
-	///----------------
+    public:
+
+    ORB_gaunt_table();
+    ~ORB_gaunt_table();
+
+    /**
+     * Method 2: 
+     * using WIgner 3j symbols
+     * \f$ Y(l1,m1), Y(l2,m2), Y(L,M) \f$
+    */
+    
+    void init_Gaunt_CH(const int& Lmax);
+    double Get_Gaunt_CH(
+                            const int& l1,
+                            const int& m1,
+                            const int& l2,
+                            const int& m2,
+                            const int& l3,
+                            const int& m3	);
+
+    ///M defined here are restricted within 0 to 2l+1
+    ///
+    ///should be transformed first
+    double Get_Gaunt_SH(
+                            const int& l1,
+                            const int& mm1,
+                            const int& l2,
+                            const int& mm2,
+                            const int& l3,
+                            const int& mm3	);
+
+    double Calc_Gaunt_CH(
+                            const int& l1,
+                            const int& m1,
+                            const int& l2,
+                            const int& m2,
+                            const int& l3,
+                            const int& m3	);
+                    
+
+    /**
+     * MEthod 2
+     *
+     * Directly Calculate integral of
+     * \f$ S(l_1,m_1), S(l_2,m_2), S(L,M) \f$
+     */
+    ModuleBase::realArray Gaunt_Coefficients;
+
+    /// (1) Make Ylm_Gaunt Table.
+    ///----------------
     /*
-	void init_Ylm_Gaunt(
-		const int &lmax, 
-		const double &s1,
-		const double &e1,
-		const double &s2,
-		const double &e2);
+    void init_Ylm_Gaunt(
+        const int &lmax, 
+        const double &s1,
+        const double &e1,
+        const double &s2,
+        const double &e2);
     */
 
-	/// (2) Use Ylm_Gaunt to calculate Gaunt Coefficinets element
-	///------
+    /// (2) Use Ylm_Gaunt to calculate Gaunt Coefficinets element
+    ///------
     /*
-	double Cal_Gaunt_single(
-	   	const int &l1, 
-		const int &m1, 
-	   	const int &l2, 
-		const int &m2, 
-	   	const int &l, 
-		const int &m, 
-	   	const double &s1, 
-		const double &e1,    
-	   	const double &s2, 
-		const double &e2);
+    double Cal_Gaunt_single(
+        const int &l1, 
+        const int &m1, 
+        const int &l2, 
+        const int &m2, 
+        const int &l, 
+        const int &m, 
+        const double &s1, 
+        const double &e1,    
+        const double &s2, 
+        const double &e2);
     */
 
-	/// (3) Make the whole Gaunt Coefficients table
-	/// ------------------------------------
-	void init_Gaunt(const int &lmax);
-
-	static inline int get_lm_index(const int l, const int m)
-	{
-		return l*l+m;
-	}
-
-	static int Index_M(const int& m);
-
-	int get_Lmax_Gaunt_Coefficients() const { return Lmax_Gaunt_Coefficients; }
-	int get_Lmax_Gaunt_CH()           const { return Lmax_Gaunt_CH; }
-
-	private:
-	
-	// Index Function
-	// Yu's mehtod
-	// Peize Lin delete void ModuleBase::GlobalFunc::ZEROS(); 2016-08-26
-	
-	//int P_EL(const int& L);
-
-	int EP_EL(const int& L);
-
-	int index_func(
-			const int& l1,
-			const int& l2,
-			const int& l3,
-			const int& m3	);
-	
-	double Fact(const int& n);
-
-	void Swap(
-			int& l1,
-			int& m1,
-			int& l2,
-			int& m2	);
-
-	//2*Lmax+1
-	std::map<int,std::map<int,double>> Gaunt_CH;		// Peize Lin update 2016-08-26
-	
-	//direct integral
-	ModuleBase::matrix Ylm_Gaunt;
-
-	int Lmax_Gaunt_Coefficients = -1;
-	int Lmax_Gaunt_CH = -1;
+    /// (3) Make the whole Gaunt Coefficients table
+    /// ------------------------------------
+    void init_Gaunt(const int &lmax);
+
+    static inline int get_lm_index(const int l, const int m)
+    {
+        return l*l+m;
+    }
+
+    static int Index_M(const int& m);
+
+    int get_Lmax_Gaunt_Coefficients() const { return Lmax_Gaunt_Coefficients; }
+    int get_Lmax_Gaunt_CH()           const { return Lmax_Gaunt_CH; }
+
+    private:
+    
+    // Index Function
+    // Yu's mehtod
+    // Peize Lin delete void ModuleBase::GlobalFunc::ZEROS(); 2016-08-26
+    
+    //int P_EL(const int& L);
+
+    int EP_EL(const int& L);
+
+    int index_func(
+            const int& l1,
+            const int& l2,
+            const int& l3,
+            const int& m3	);
+    
+    double Fact(const int& n);
+
+    void Swap(
+            int& l1,
+            int& m1,
+            int& l2,
+            int& m2	);
+
+    //2*Lmax+1
+    std::map<int,std::map<int,double>> Gaunt_CH;		// Peize Lin update 2016-08-26
+    
+    //direct integral
+    ModuleBase::matrix Ylm_Gaunt;
+
+    int Lmax_Gaunt_Coefficients = -1;
+    int Lmax_Gaunt_CH = -1;
 };
 #endif
diff --git a/source/source_basis/module_ao/orb_nonlocal.cpp b/source/source_basis/module_ao/orb_nonlocal.cpp
index 45398deef34..03fcee98624 100644
--- a/source/source_basis/module_ao/orb_nonlocal.cpp
+++ b/source/source_basis/module_ao/orb_nonlocal.cpp
@@ -3,66 +3,66 @@
 
 Numerical_Nonlocal::Numerical_Nonlocal()
 {
-	//make std::pair of new and delete
-	//question remains
-	this->type = 0;
-	this->lmax = 0;
-	this->rcut_max = 0.0;
-	this->Proj = new Numerical_Nonlocal_Lm[1];
-	this->nproj = -1;
-	//zhengdy-soc, for optimize nonlocal part
+    //make std::pair of new and delete
+    //question remains
+    this->type = 0;
+    this->lmax = 0;
+    this->rcut_max = 0.0;
+    this->Proj = new Numerical_Nonlocal_Lm[1];
+    this->nproj = -1;
+    //zhengdy-soc, for optimize nonlocal part
 }
 
 Numerical_Nonlocal::~Numerical_Nonlocal()
 {
-	delete[] Proj;
+    delete[] Proj;
 }
 
 void Numerical_Nonlocal::set_type_info
 (
-	const int& type_in,
-	const std::string& label_in,
-	const std::string& type_ps_in,
-	const int& lmax_in,
-	const int& nproj_in,
-	const Numerical_Nonlocal_Lm* Proj_in
+    const int& type_in,
+    const std::string& label_in,
+    const std::string& type_ps_in,
+    const int& lmax_in,
+    const int& nproj_in,
+    const Numerical_Nonlocal_Lm* Proj_in
 )
 {
-	//ModuleBase::TITLE("Numerical_Nonlocal","set_type_info");
+    //ModuleBase::TITLE("Numerical_Nonlocal","set_type_info");
 
-	this->type = type_in;
-	this->label = label_in;
-	this->type_ps = type_ps_in;
+    this->type = type_in;
+    this->label = label_in;
+    this->type_ps = type_ps_in;
 
-	if (lmax_in < -1 || lmax_in > 20)
-	{
-		ModuleBase::WARNING_QUIT("Numerical_Nonlocal", "bad input of lmax : should be between -1 and 20");
-	}
+    if (lmax_in < -1 || lmax_in > 20)
+    {
+        ModuleBase::WARNING_QUIT("Numerical_Nonlocal", "bad input of lmax : should be between -1 and 20");
+    }
 
-	this->lmax = lmax_in;
+    this->lmax = lmax_in;
 
-	this->nproj = nproj_in;
+    this->nproj = nproj_in;
 
-	assert(nproj >= 0);
+    assert(nproj >= 0);
 
 //----------------------------------------------------------
 // EXPLAIN : non_local pseudopotential projector for each l
 //----------------------------------------------------------
-	//only store radial function
-	delete[] Proj;
-	this->Proj = nullptr;
-	this->Proj = new Numerical_Nonlocal_Lm[this->nproj];
+    //only store radial function
+    delete[] Proj;
+    this->Proj = nullptr;
+    this->Proj = new Numerical_Nonlocal_Lm[this->nproj];
 
-	for (int p1=0; p1<nproj; p1++)
-	{
-		this->Proj[p1] = Proj_in[p1];
-	}
+    for (int p1=0; p1<nproj; p1++)
+    {
+        this->Proj[p1] = Proj_in[p1];
+    }
 
-	this->rcut_max = 0.0;
-	for(int p1=0; p1<nproj; p1++)
-	{
-		this->rcut_max = std::max( this->Proj[p1].getRcut(), rcut_max ); 
-	}
-	return;
+    this->rcut_max = 0.0;
+    for(int p1=0; p1<nproj; p1++)
+    {
+        this->rcut_max = std::max( this->Proj[p1].getRcut(), rcut_max ); 
+    }
+    return;
 }
 
diff --git a/source/source_basis/module_ao/orb_nonlocal.h b/source/source_basis/module_ao/orb_nonlocal.h
index 79f1dbef61a..28ec152fb27 100644
--- a/source/source_basis/module_ao/orb_nonlocal.h
+++ b/source/source_basis/module_ao/orb_nonlocal.h
@@ -21,49 +21,49 @@ class Numerical_Nonlocal
 {
 public:
 
-	Numerical_Nonlocal();
-	~Numerical_Nonlocal();
+    Numerical_Nonlocal();
+    ~Numerical_Nonlocal();
 
-	// This class owns the raw Proj array; copying it would alias the buffer
-	// and cause double free, so copy semantics are explicitly forbidden.
-	Numerical_Nonlocal(const Numerical_Nonlocal&) = delete;
-	Numerical_Nonlocal& operator=(const Numerical_Nonlocal&) = delete;
+    // This class owns the raw Proj array; copying it would alias the buffer
+    // and cause double free, so copy semantics are explicitly forbidden.
+    Numerical_Nonlocal(const Numerical_Nonlocal&) = delete;
+    Numerical_Nonlocal& operator=(const Numerical_Nonlocal&) = delete;
 
-	const int& getLmax() const { return this->lmax; }
+    const int& getLmax() const { return this->lmax; }
 
-   	const int& getType() const { return this->type; }
+    const int& getType() const { return this->type; }
 
-	const std::string& getLabel() const { return this->label; }
+    const std::string& getLabel() const { return this->label; }
 
-	const std::string& getType_ps() const { return this->type_ps; }
+    const std::string& getType_ps() const { return this->type_ps; }
 
 
-	void set_type_info(
-			const int& type_in,
-			const std::string& label_in,
-			const std::string& type_ps_in,
-			const int& lmax_in,
-			const int& nproj_in,
-			const Numerical_Nonlocal_Lm* ps_orbital_in);
+    void set_type_info(
+            const int& type_in,
+            const std::string& label_in,
+            const std::string& type_ps_in,
+            const int& lmax_in,
+            const int& nproj_in,
+            const Numerical_Nonlocal_Lm* ps_orbital_in);
 
-	Numerical_Nonlocal_Lm* Proj = nullptr; ///< length: nproj(only store radial function )
+    Numerical_Nonlocal_Lm* Proj = nullptr; ///< length: nproj(only store radial function )
 
-	const double& get_rcut_max() const { return rcut_max; }
+    const double& get_rcut_max() const { return rcut_max; }
     const int& get_nproj() const { return nproj; }
 
-	private:
-	
-	std::string label=""; /// <element label
+    private:
+    
+    std::string label=""; /// <element label
 
-	int type; ///< element index
+    int type; ///< element index
 
-	int lmax; ///< max value of L angular momentum
+    int lmax; ///< max value of L angular momentum
 
-	double rcut_max=0.0;
+    double rcut_max=0.0;
 
-	std::string type_ps=""; ///<local or nonlocal
+    std::string type_ps=""; ///<local or nonlocal
 
-	int nproj;
+    int nproj;
 
 };
 
diff --git a/source/source_basis/module_ao/orb_nonlocal_lm.cpp b/source/source_basis/module_ao/orb_nonlocal_lm.cpp
index 8522bf69991..a2a4e7a8d9c 100644
--- a/source/source_basis/module_ao/orb_nonlocal_lm.cpp
+++ b/source/source_basis/module_ao/orb_nonlocal_lm.cpp
@@ -16,58 +16,58 @@
 
 Numerical_Nonlocal_Lm::Numerical_Nonlocal_Lm()
 {
-	label = "";
-	index_atom_type = 0;
-	angular_momentum_l = 0;
-	index_proj = 0;
-	
-	nr = 1;
-	nk = 1;
-
-	rcut = 0.0;
-	kcut = 0.0;
-	dk = 0.0;
-
-	nr_uniform = 1;
-	dr_uniform = -1.0;
-	this->renew();
+    label = "";
+    index_atom_type = 0;
+    angular_momentum_l = 0;
+    index_proj = 0;
+    
+    nr = 1;
+    nk = 1;
+
+    rcut = 0.0;
+    kcut = 0.0;
+    dk = 0.0;
+
+    nr_uniform = 1;
+    dr_uniform = -1.0;
+    this->renew();
 }
 
 Numerical_Nonlocal_Lm::~Numerical_Nonlocal_Lm()
 {
-	this->freemem();
+    this->freemem();
 }
 
 void Numerical_Nonlocal_Lm::renew()
 {
-	assert(nr_uniform>0);
-	assert(nr>0);
-	assert(nk>0);
-	this->r_radial = new double[nr];
-	this->rab = new double[nr];
-	this->beta_r = new double[nr];
-	this->beta_uniform = new double[nr_uniform];
-	this->dbeta_uniform = new double[nr_uniform];
-	this->k_radial = new double[nk];
-	this->beta_k = new double[nk];
-	ModuleBase::GlobalFunc::ZEROS(r_radial, nr);
-	ModuleBase::GlobalFunc::ZEROS(rab, nr);
-	ModuleBase::GlobalFunc::ZEROS(beta_r, nr);
-	ModuleBase::GlobalFunc::ZEROS(beta_uniform, nr_uniform);
-	ModuleBase::GlobalFunc::ZEROS(dbeta_uniform, nr_uniform);
-	ModuleBase::GlobalFunc::ZEROS(k_radial, nk);
-	ModuleBase::GlobalFunc::ZEROS(beta_k, nk);
+    assert(nr_uniform>0);
+    assert(nr>0);
+    assert(nk>0);
+    this->r_radial = new double[nr];
+    this->rab = new double[nr];
+    this->beta_r = new double[nr];
+    this->beta_uniform = new double[nr_uniform];
+    this->dbeta_uniform = new double[nr_uniform];
+    this->k_radial = new double[nk];
+    this->beta_k = new double[nk];
+    ModuleBase::GlobalFunc::ZEROS(r_radial, nr);
+    ModuleBase::GlobalFunc::ZEROS(rab, nr);
+    ModuleBase::GlobalFunc::ZEROS(beta_r, nr);
+    ModuleBase::GlobalFunc::ZEROS(beta_uniform, nr_uniform);
+    ModuleBase::GlobalFunc::ZEROS(dbeta_uniform, nr_uniform);
+    ModuleBase::GlobalFunc::ZEROS(k_radial, nk);
+    ModuleBase::GlobalFunc::ZEROS(beta_k, nk);
 }
 
 void Numerical_Nonlocal_Lm::freemem()
 {
-	delete[] this->r_radial;
-	delete[] this->rab;
-	delete[] this->beta_r;
-	delete[] this->beta_uniform;
-	delete[] this->dbeta_uniform;
-	delete[] this->k_radial;
-	delete[] this->beta_k;
+    delete[] this->r_radial;
+    delete[] this->rab;
+    delete[] this->beta_r;
+    delete[] this->beta_uniform;
+    delete[] this->dbeta_uniform;
+    delete[] this->k_radial;
+    delete[] this->beta_k;
 
     r_radial = nullptr;
     rab = nullptr;
@@ -83,49 +83,49 @@ Numerical_Nonlocal_Lm& Numerical_Nonlocal_Lm::operator=
     const Numerical_Nonlocal_Lm & nol
 )
 {
-	this->label = nol.label;
-	this->index_atom_type = nol.index_atom_type;
-	this->angular_momentum_l = nol.angular_momentum_l;
+    this->label = nol.label;
+    this->index_atom_type = nol.index_atom_type;
+    this->angular_momentum_l = nol.angular_momentum_l;
     this->index_proj = nol.index_proj;
 
-	this->nr = nol.nr;
-	this->nk = nol.nk;
+    this->nr = nol.nr;
+    this->nk = nol.nk;
 
-	this->nr_uniform = nol.nr_uniform;
-	this->dr_uniform = nol.dr_uniform;
+    this->nr_uniform = nol.nr_uniform;
+    this->dr_uniform = nol.dr_uniform;
 
-	this->rcut = nol.rcut;
-	this->kcut = nol.kcut;
+    this->rcut = nol.rcut;
+    this->kcut = nol.kcut;
 
-	this->dk = nol.dk;
+    this->dk = nol.dk;
 
-	this->freemem();
-	this->renew();
+    this->freemem();
+    this->renew();
 
-	for (int ir = 0; ir < nol.nr; ir++)
-	{
-		this->r_radial[ir] = nol.r_radial[ir];
-		this->rab[ir] = nol.rab[ir];
-		this->beta_r[ir] = nol.beta_r[ir];
-	}
+    for (int ir = 0; ir < nol.nr; ir++)
+    {
+        this->r_radial[ir] = nol.r_radial[ir];
+        this->rab[ir] = nol.rab[ir];
+        this->beta_r[ir] = nol.beta_r[ir];
+    }
 
-	for (int ir = 0; ir < nr_uniform; ir++)
-	{
-		this->beta_uniform[ir] = nol.beta_uniform[ir];
-		this->dbeta_uniform[ir] = nol.dbeta_uniform[ir];
-	}
+    for (int ir = 0; ir < nr_uniform; ir++)
+    {
+        this->beta_uniform[ir] = nol.beta_uniform[ir];
+        this->dbeta_uniform[ir] = nol.dbeta_uniform[ir];
+    }
 
-	for (int ik = 0; ik < nol.nk; ik++)
-	{
-		this->k_radial[ik] = nol.k_radial[ik];
-		this->beta_k[ik] = nol.beta_k[ik];
-	}
+    for (int ik = 0; ik < nol.nk; ik++)
+    {
+        this->k_radial[ik] = nol.k_radial[ik];
+        this->beta_k[ik] = nol.beta_k[ik];
+    }
 
-	return *this;
+    return *this;
 }
 
 void Numerical_Nonlocal_Lm::set_NL_proj(
- 	const std::string &label_in,
+    const std::string &label_in,
     const int &index_atom_type_in,
     const int &angular_momentum_l_in,
     const int &nr_in,
@@ -134,51 +134,51 @@ void Numerical_Nonlocal_Lm::set_NL_proj(
     const double *beta_r_in,
     const int &nk_in,
     const double &dk_in,
-	const double &dr_uniform_in)
+    const double &dr_uniform_in)
 {
-	this->label = label_in;
-	this->index_atom_type = index_atom_type_in;
-	
-	this->angular_momentum_l = angular_momentum_l_in;
-	assert(angular_momentum_l_in>=-1); // -1 means no angular momentum.
-
-	this->dr_uniform = dr_uniform_in;
-	
-	this->nr = nr_in;
-	assert(nr_in>1 && nr_in <10000);
-	assert(nr%2!=0);
+    this->label = label_in;
+    this->index_atom_type = index_atom_type_in;
+    
+    this->angular_momentum_l = angular_momentum_l_in;
+    assert(angular_momentum_l_in>=-1); // -1 means no angular momentum.
+
+    this->dr_uniform = dr_uniform_in;
+    
+    this->nr = nr_in;
+    assert(nr_in>1 && nr_in <10000);
+    assert(nr%2!=0);
     
-	this->rcut = r_radial_in[nr-1];
+    this->rcut = r_radial_in[nr-1];
     assert(rcut>=0.0);
 
-	this->nk = nk_in;
-	assert(nk%2!=0);
+    this->nk = nk_in;
+    assert(nk%2!=0);
     
-	this->dk = dk_in;
-	assert(dk>0.0);
+    this->dk = dk_in;
+    assert(dk>0.0);
 
     this->freemem();
     this->renew();
-	
-	for (int ir = 0; ir < nr; ir++)
-	{
-		this->r_radial[ir] = r_radial_in[ir];
-		this->rab[ir] = rab_in[ir];
-		this->beta_r[ir] = beta_r_in[ir];
-	}
-
-	for (int ik = 0; ik < nk; ik++)
-	{
-		this->k_radial[ik] = ik * this->dk;
-	}
-	this->kcut = (nk-1) * this->dk;
-
-	// (1) extra the uniform mesh
-	//this->extra_uniform(dr_uniform);
-	// (2) get the beta_k
-	this->get_kradial();
-
-	return;
+    
+    for (int ir = 0; ir < nr; ir++)
+    {
+        this->r_radial[ir] = r_radial_in[ir];
+        this->rab[ir] = rab_in[ir];
+        this->beta_r[ir] = beta_r_in[ir];
+    }
+
+    for (int ik = 0; ik < nk; ik++)
+    {
+        this->k_radial[ik] = ik * this->dk;
+    }
+    this->kcut = (nk-1) * this->dk;
+
+    // (1) extra the uniform mesh
+    //this->extra_uniform(dr_uniform);
+    // (2) get the beta_k
+    this->get_kradial();
+
+    return;
 }
 
 void Numerical_Nonlocal_Lm::get_kradial()
@@ -200,7 +200,7 @@ void Numerical_Nonlocal_Lm::get_kradial()
 
         for (int ir = 0; ir < nr; ir++)
         {
-			// beta_r is beta*r;
+            // beta_r is beta*r;
             integrated_func[ir] = this->beta_r[ir] * this->r_radial[ir] * jl[ir];
         }
 
@@ -220,60 +220,60 @@ void Numerical_Nonlocal_Lm::get_kradial()
 
 void Numerical_Nonlocal_Lm::plot(const int &my_rank)const
 {
-	std::string orbital_type;
-	switch( this->angular_momentum_l )
-	{
-		case 0: orbital_type = "s"; break;
-		case 1: orbital_type = "p"; break;
-		case 2: orbital_type = "d"; break;
-		case 3: orbital_type = "f"; break;
-		case 4: orbital_type = "g"; break;
-		default: ModuleBase::WARNING_QUIT("Numerical_Orbital_Lm::plot","Please check in functoin.");
-	}
+    std::string orbital_type;
+    switch( this->angular_momentum_l )
+    {
+        case 0: orbital_type = "s"; break;
+        case 1: orbital_type = "p"; break;
+        case 2: orbital_type = "d"; break;
+        case 3: orbital_type = "f"; break;
+        case 4: orbital_type = "g"; break;
+        default: ModuleBase::WARNING_QUIT("Numerical_Orbital_Lm::plot","Please check in functoin.");
+    }
 
 #ifdef __NORMAL
 
 #else
-	if(my_rank==0)
-	{
-		std::stringstream ssr, ssk, ssru;
-		ssr << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << "-proj-r.dat";
-
-		ssk << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << "-proj-k.dat";
-
-		ssru << ModuleBase::get_global_out_dir() << this->label << "/"
-			<< this->label << "-" << orbital_type << "-proj-ru.dat";
-
-		std::ofstream ofsr(ssr.str().c_str());
-		std::ofstream ofsk(ssk.str().c_str());
-		std::ofstream ofsru(ssru.str().c_str());
-
-		if (!ofsk || !ofsr || !ofsru)
-		{
-			ModuleBase::WARNING_QUIT("Numerical_Orbital_Lm::plot", "Can't open files!");
-		}
-
-		for (int i = 0; i < this->nr; i++)
-		{
-			ofsr << this->r_radial[i] << " " << this->beta_r[i] << std::endl;
-		}
-
-		for (int i = 0; i < this->nk; i++)
-		{
-			ofsk << this->k_radial[i] << " " << this->beta_k[i] << std::endl;
-		}
-
-		for (int i = 0; i < this->nr_uniform; i++)
-		{
-			ofsru << i * this->dr_uniform << " " << this->beta_uniform[i] << std::endl;
-		}
-		
-		ofsr.close();
-		ofsk.close();
-		ofsru.close();
-	}
+    if(my_rank==0)
+    {
+        std::stringstream ssr, ssk, ssru;
+        ssr << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << "-proj-r.dat";
+
+        ssk << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << "-proj-k.dat";
+
+        ssru << ModuleBase::get_global_out_dir() << this->label << "/"
+            << this->label << "-" << orbital_type << "-proj-ru.dat";
+
+        std::ofstream ofsr(ssr.str().c_str());
+        std::ofstream ofsk(ssk.str().c_str());
+        std::ofstream ofsru(ssru.str().c_str());
+
+        if (!ofsk || !ofsr || !ofsru)
+        {
+            ModuleBase::WARNING_QUIT("Numerical_Orbital_Lm::plot", "Can't open files!");
+        }
+
+        for (int i = 0; i < this->nr; i++)
+        {
+            ofsr << this->r_radial[i] << " " << this->beta_r[i] << std::endl;
+        }
+
+        for (int i = 0; i < this->nk; i++)
+        {
+            ofsk << this->k_radial[i] << " " << this->beta_k[i] << std::endl;
+        }
+
+        for (int i = 0; i < this->nr_uniform; i++)
+        {
+            ofsru << i * this->dr_uniform << " " << this->beta_uniform[i] << std::endl;
+        }
+        
+        ofsr.close();
+        ofsk.close();
+        ofsru.close();
+    }
 #endif
-	return;
+    return;
 }
diff --git a/source/source_basis/module_ao/orb_nonlocal_lm.h b/source/source_basis/module_ao/orb_nonlocal_lm.h
index 4a95d3aaca8..914683022e2 100644
--- a/source/source_basis/module_ao/orb_nonlocal_lm.h
+++ b/source/source_basis/module_ao/orb_nonlocal_lm.h
@@ -19,83 +19,83 @@ class NumericalNonlocalLmTest;
 
 class Numerical_Nonlocal_Lm
 {
-	/// the unit test drives freemem(), renew() and get_kradial() directly, and
-	/// reads label/kcut/index_proj/rab, which have no public accessor
-	friend class NumericalNonlocalLmTest;
+    /// the unit test drives freemem(), renew() and get_kradial() directly, and
+    /// reads label/kcut/index_proj/rab, which have no public accessor
+    friend class NumericalNonlocalLmTest;
 
-	public:
+    public:
 
-	double* beta_uniform = nullptr;
-	double* dbeta_uniform = nullptr;
-	int nr_uniform;
-	double dr_uniform;
+    double* beta_uniform = nullptr;
+    double* dbeta_uniform = nullptr;
+    int nr_uniform;
+    double dr_uniform;
 
-	public:
+    public:
 
-	Numerical_Nonlocal_Lm();
-	~Numerical_Nonlocal_Lm();	
+    Numerical_Nonlocal_Lm();
+    ~Numerical_Nonlocal_Lm();	
 
-	const int& getL() const { return this->angular_momentum_l; }
-	const int& getType() const { return this->index_atom_type; }
-	const double& getRcut() const { return this->rcut; }
+    const int& getL() const { return this->angular_momentum_l; }
+    const int& getType() const { return this->index_atom_type; }
+    const double& getRcut() const { return this->rcut; }
 
     const int& getNr() const { return this->nr; }
-	const double* getRadial() const { return this->r_radial; }
-	const double& getRadial(const int &ir) const { return this->r_radial[ir]; }
-	const double* getBeta_r() const { return this->beta_r; }
-	const double& getBeta_r(const int &ir) const { return this->beta_r[ir]; }
-
-	const double& getDk()const { return this->dk; }
-	const double* getKpoint()const { return this->k_radial; }
-	const double& getKpoint(const int &ik) const { return this->k_radial[ik]; }
-	const double* getBeta_k() const { return this->beta_k; }
-	const double& getBeta_k(const int &ik) const { return this->beta_k[ik]; }
-
-	const int& getNk() const { return nk; }
-	const double& getDruniform() const { return dr_uniform; }
-	
+    const double* getRadial() const { return this->r_radial; }
+    const double& getRadial(const int &ir) const { return this->r_radial[ir]; }
+    const double* getBeta_r() const { return this->beta_r; }
+    const double& getBeta_r(const int &ir) const { return this->beta_r[ir]; }
+
+    const double& getDk()const { return this->dk; }
+    const double* getKpoint()const { return this->k_radial; }
+    const double& getKpoint(const int &ik) const { return this->k_radial[ik]; }
+    const double* getBeta_k() const { return this->beta_k; }
+    const double& getBeta_k(const int &ik) const { return this->beta_k[ik]; }
+
+    const int& getNk() const { return nk; }
+    const double& getDruniform() const { return dr_uniform; }
+    
     // enables deep copy
-	Numerical_Nonlocal_Lm& operator= (const Numerical_Nonlocal_Lm& nol );
-
-	void set_NL_proj(
- 		const std::string &label,
-    	const int &index_atom_type_in,
-    	const int &angular_momentum_l_in,
-    	const int &nr_in,
-    	const double *rab_in,
-    	const double *r_radial_in,
-    	const double *beta_r_in,
-    	const int &nk_in,
-    	const double &dk_in,
-		const double &dr_uniform_in);
-
-	void plot(const int &my_rank)const;
-
-	private:
-
-	void freemem(void);
-	void renew(void);
-	//void extra_uniform(const double &dr_uniform);
-	void get_kradial(void);
-
-	std::string label;
-	int index_atom_type;
-	int angular_momentum_l;
-	int index_proj;
-
-	int nr;
-	int nk;
-
-	double rcut;
-	double kcut;
-	double dk;
-
-	double* r_radial = nullptr; //points of r
-	double* k_radial = nullptr;
-
-	double* rab = nullptr;
-	double* beta_r = nullptr; // |beta(r) * r>
-	double* beta_k = nullptr;
+    Numerical_Nonlocal_Lm& operator= (const Numerical_Nonlocal_Lm& nol );
+
+    void set_NL_proj(
+        const std::string &label,
+        const int &index_atom_type_in,
+        const int &angular_momentum_l_in,
+        const int &nr_in,
+        const double *rab_in,
+        const double *r_radial_in,
+        const double *beta_r_in,
+        const int &nk_in,
+        const double &dk_in,
+        const double &dr_uniform_in);
+
+    void plot(const int &my_rank)const;
+
+    private:
+
+    void freemem(void);
+    void renew(void);
+    //void extra_uniform(const double &dr_uniform);
+    void get_kradial(void);
+
+    std::string label;
+    int index_atom_type;
+    int angular_momentum_l;
+    int index_proj;
+
+    int nr;
+    int nk;
+
+    double rcut;
+    double kcut;
+    double dk;
+
+    double* r_radial = nullptr; //points of r
+    double* k_radial = nullptr;
+
+    double* rab = nullptr;
+    double* beta_r = nullptr; // |beta(r) * r>
+    double* beta_k = nullptr;
 };
 
 #endif
diff --git a/source/source_basis/module_ao/orb_read.h b/source/source_basis/module_ao/orb_read.h
index bc46359f02d..f12772fad2b 100644
--- a/source/source_basis/module_ao/orb_read.h
+++ b/source/source_basis/module_ao/orb_read.h
@@ -16,10 +16,10 @@
 
 class LCAO_Orbitals
 {
-	public:
+    public:
 
-	LCAO_Orbitals();
-	~LCAO_Orbitals();
+    LCAO_Orbitals();
+    ~LCAO_Orbitals();
 
     void init(
         std::ofstream& ofs_in,
@@ -39,98 +39,98 @@ class LCAO_Orbitals
         const int& my_rank
     );
 
-	void Read_Orbitals(
-		std::ofstream &ofs_in, // mohan add 2021-05-07
-		const int &ntype_in,
-		const int &lmax_in,
-		const bool &deepks_setorb, //  mohan add 2021-04-25
-		const int &out_mat_r, // mohan add 2021-04-26
-		const bool &out_element_info,
-		const bool &force_flag, // mohan add 2021-05-07
-		const int &my_rank); // mohan add 2021-04-26
+    void Read_Orbitals(
+        std::ofstream &ofs_in, // mohan add 2021-05-07
+        const int &ntype_in,
+        const int &lmax_in,
+        const bool &deepks_setorb, //  mohan add 2021-04-25
+        const int &out_mat_r, // mohan add 2021-04-26
+        const bool &out_element_info,
+        const bool &force_flag, // mohan add 2021-05-07
+        const int &my_rank); // mohan add 2021-04-26
 
-	void Read_PAO(
-		std::ofstream &ofs_in,
-		const int& it,
-		const bool &out_element_info,
-		const bool &force_flag, // mohan add 2021-05-07
-		const int& my_rank); // mohan add 2021-04-26
+    void Read_PAO(
+        std::ofstream &ofs_in,
+        const int& it,
+        const bool &out_element_info,
+        const bool &force_flag, // mohan add 2021-05-07
+        const int& my_rank); // mohan add 2021-04-26
 
 
 
-	void Read_Descriptor(
-		std::ofstream &ofs_in,
-		const bool &out_element_info,
-		const bool &force_flag, // mohan add 2021-05-07
-		const int &my_rank);	//caoyu add 2020-3-16
+    void Read_Descriptor(
+        std::ofstream &ofs_in,
+        const bool &out_element_info,
+        const bool &force_flag, // mohan add 2021-05-07
+        const int &my_rank);	//caoyu add 2020-3-16
 
 #ifdef __MPI
-	void bcast_files(const int &ntype_in, const int &my_rank);
+    void bcast_files(const int &ntype_in, const int &my_rank);
 #endif
 
-	const double& get_ecutwfc() const {return ecutwfc;}
-	const int& get_kmesh() const{return kmesh;}
-	const double& get_dk() const {return dk;}
-	const double& get_dR() const {return dR;}
-	const double& get_Rmax() const {return Rmax;}
-	const int& get_lmax() const {return lmax;}
-	const int& get_lmax_d() const { return lmax_d; }		///<lmax of descriptor basis
-	const int& get_nchimax() const {return nchimax;}
-	const int& get_nchimax_d() const { return nchimax_d; }	///<nchimax of descriptor basis
-	const int& get_ntype() const {return ntype;}
-	const double& get_dr_uniform() const { return dr_uniform; }
-
-	//caoyu add 2021-05-24
-	const double& get_rcutmax_Phi() const { return rcutmax_Phi; }
+    const double& get_ecutwfc() const {return ecutwfc;}
+    const int& get_kmesh() const{return kmesh;}
+    const double& get_dk() const {return dk;}
+    const double& get_dR() const {return dR;}
+    const double& get_Rmax() const {return Rmax;}
+    const int& get_lmax() const {return lmax;}
+    const int& get_lmax_d() const { return lmax_d; }		///<lmax of descriptor basis
+    const int& get_nchimax() const {return nchimax;}
+    const int& get_nchimax_d() const { return nchimax_d; }	///<nchimax of descriptor basis
+    const int& get_ntype() const {return ntype;}
+    const double& get_dr_uniform() const { return dr_uniform; }
+
+    //caoyu add 2021-05-24
+    const double& get_rcutmax_Phi() const { return rcutmax_Phi; }
 
     std::vector<double> cutoffs() const;
 
-	/// numerical atomic orbitals
-	Numerical_Orbital* Phi = nullptr;
-	
-	
-	//caoyu add 2021-3-10
-	/// descriptor bases, saved as one-type atom orbital
-	Numerical_Orbital* Alpha = nullptr;
-
-	// initialized in input.cpp
-	double ecutwfc;
-	double dk;
-	double dR;
-	double Rmax;
-	
-	double dr_uniform;
-
-	// initalized in UnitCell
-	// assume ntype < 20.
-	bool read_in_flag;
-	std::vector<std::string> orbital_file;
-	std::vector<std::string> nonlocal_file;
-	std::string descriptor_file;	//caoyu add 2020-3-16
+    /// numerical atomic orbitals
+    Numerical_Orbital* Phi = nullptr;
+    
+    
+    //caoyu add 2021-3-10
+    /// descriptor bases, saved as one-type atom orbital
+    Numerical_Orbital* Alpha = nullptr;
+
+    // initialized in input.cpp
+    double ecutwfc;
+    double dk;
+    double dR;
+    double Rmax;
+    
+    double dr_uniform;
+
+    // initalized in UnitCell
+    // assume ntype < 20.
+    bool read_in_flag;
+    std::vector<std::string> orbital_file;
+    std::vector<std::string> nonlocal_file;
+    std::string descriptor_file;	//caoyu add 2020-3-16
 
 private:
 
-	int ntype; // number of elements
-	int kmesh; // number of points on kmesh
+    int ntype; // number of elements
+    int kmesh; // number of points on kmesh
 
-	int lmax;
-	int nchimax;
+    int lmax;
+    int nchimax;
 
-	int lmax_d;	//max l of descriptor orbitals
-	int nchimax_d;	//max number of descriptor orbitals per l
+    int lmax_d;	//max l of descriptor orbitals
+    int nchimax_d;	//max number of descriptor orbitals per l
 
-	double rcutmax_Phi;	//caoyu add 2021-05-24
+    double rcutmax_Phi;	//caoyu add 2021-05-24
 
-	void read_orb_file(
-		std::ofstream &ofs_in,
-		std::ifstream &ifs,
-		const int &it,
-		int &lmax,
-		int &nchimax,
-		Numerical_Orbital* ao,
-		const bool &out_element_info,
-		const bool &force_flag, // mohan add 2021-05-07
-		const int &my_rank);	//caoyu add 2021-04-26
+    void read_orb_file(
+        std::ofstream &ofs_in,
+        std::ifstream &ifs,
+        const int &it,
+        int &lmax,
+        int &nchimax,
+        Numerical_Orbital* ao,
+        const bool &out_element_info,
+        const bool &force_flag, // mohan add 2021-05-07
+        const int &my_rank);	//caoyu add 2021-04-26
 
     friend class TwoCenterBundle; // for the sake of TwoCenterBundle::to_LCAO_Orbitals
 };
diff --git a/source/source_basis/module_ao/parallel_orbitals.h b/source/source_basis/module_ao/parallel_orbitals.h
index aecde685b5a..048c2cd9df5 100644
--- a/source/source_basis/module_ao/parallel_orbitals.h
+++ b/source/source_basis/module_ao/parallel_orbitals.h
@@ -31,8 +31,8 @@ class Parallel_Orbitals : public Parallel_2D
     /// on all adjacent atoms-pairs(2D division)
     ///-------------------------------------
     int nnr=1;
-	std::vector<int> nlocdim;
-	std::vector<int> nlocstart;
+    std::vector<int> nlocdim;
+    std::vector<int> nlocstart;
     
 #ifdef __MPI
     int desc_wfc[9]; //for wfc, nlocal*nbands
diff --git a/source/source_basis/module_nao/two_center_integrator.cpp b/source/source_basis/module_nao/two_center_integrator.cpp
index 436f3885ed8..4c4e61abedd 100644
--- a/source/source_basis/module_nao/two_center_integrator.cpp
+++ b/source/source_basis/module_nao/two_center_integrator.cpp
@@ -29,7 +29,7 @@ void TwoCenterIntegrator::calculate(const int itype1,
                                     const int l2,
                                     const int izeta2,
                                     const int m2,
-	                                const ModuleBase::Vector3<double>& vR, // R = R2 - R1
+                                    const ModuleBase::Vector3<double>& vR, // R = R2 - R1
                                     double* out,
                                     double* grad_out,
                                     double* hess_out) const
@@ -67,8 +67,8 @@ void TwoCenterIntegrator::calculate(const int itype1,
 
     // generate all necessary real (solid) spherical harmonics
     const int lmax = l1 + l2;
-	std::vector<double> Rl_Y((lmax+1) * (lmax+1));
-	std::vector<double> grad_Rl_Y((lmax+1) * (lmax+1) * 3);
+    std::vector<double> Rl_Y((lmax+1) * (lmax+1));
+    std::vector<double> grad_Rl_Y((lmax+1) * (lmax+1) * 3);
     std::vector<std::vector<double>> hess_Rl_Y;
 
     // R^l * Y is necessary anyway
@@ -88,7 +88,7 @@ void TwoCenterIntegrator::calculate(const int itype1,
         // look up S/R^l, (d/dR)(S/R^l), and (d²/dR²)(S/R^l) from the radial table
         table_.lookup(itype1, l1, izeta1, itype2, l2, izeta2, l, R, S_by_Rl, d_S_by_Rl, d2_S_by_Rl);
 
-		for (int m = -l; m <= l; ++m)
+        for (int m = -l; m <= l; ++m)
         {
             double G = RealGauntTable::instance()(l1, l2, l, m1, m2, m);
             int lm_idx = ylm_index(l, m);
@@ -150,7 +150,7 @@ void TwoCenterIntegrator::snap(const int itype1,
                                const int izeta1, 
                                const int m1, 
                                const int itype2,
-	                           const ModuleBase::Vector3<double>& vR,
+                               const ModuleBase::Vector3<double>& vR,
                                const bool deriv,
                                std::vector<std::vector<double>>& out) const
 {
@@ -172,11 +172,11 @@ void TwoCenterIntegrator::snap(const int itype1,
         return;
     }
 
-	for(size_t i = 0; i < out.size(); ++i)
-	{
-		out[i].resize(num_ket);
+    for(size_t i = 0; i < out.size(); ++i)
+    {
+        out[i].resize(num_ket);
         std::fill(out[i].begin(), out[i].end(), 0.0);
-	}
+    }
 
     int index = 0;
     double tmp[3] = {0.0, 0.0, 0.0};
diff --git a/source/source_basis/module_nao/two_center_integrator.h b/source/source_basis/module_nao/two_center_integrator.h
index 285ffe8728c..9955ef22551 100644
--- a/source/source_basis/module_nao/two_center_integrator.h
+++ b/source/source_basis/module_nao/two_center_integrator.h
@@ -97,7 +97,7 @@ class TwoCenterIntegrator
                    const int l2,
                    const int izeta2,
                    const int m2,
-	                 const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
+                     const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
                    double* out = nullptr,
                    double* grad_out = nullptr,
                    double* hess_out = nullptr
@@ -114,7 +114,7 @@ class TwoCenterIntegrator
               const int izeta1, 
               const int m1, 
               const int itype2,
-	          const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
+              const ModuleBase::Vector3<double>& vR, // vR = R2 - R1
               const bool deriv,
               std::vector<std::vector<double>>& out
     ) const;
diff --git a/source/source_basis/module_pw/pw_basis.cpp b/source/source_basis/module_pw/pw_basis.cpp
index 549fec8e5a4..a079a3bdd4c 100644
--- a/source/source_basis/module_pw/pw_basis.cpp
+++ b/source/source_basis/module_pw/pw_basis.cpp
@@ -85,42 +85,42 @@ void PW_Basis::getstartgr()
     }
     
     //---------------------------------------------
-	// sum : starting plane of FFT box.
-	//---------------------------------------------
+    // sum : starting plane of FFT box.
+    //---------------------------------------------
     delete[] this->numg; this->numg = new int[poolnproc];
-	delete[] this->startg; this->startg = new int[poolnproc];
-	delete[] this->startr; this->startr = new int[poolnproc];
-	delete[] this->numr; this->numr = new int[poolnproc];
+    delete[] this->startg; this->startg = new int[poolnproc];
+    delete[] this->startr; this->startr = new int[poolnproc];
+    delete[] this->numr; this->numr = new int[poolnproc];
 
-	// Each processor has a set of full sticks,
-	// 'rank_use' processor send a piece(npps[ip]) of these sticks(nst_per[rank_use])
-	// to all the other processors in this pool
-	for (int ip = 0;ip < poolnproc; ++ip)
+    // Each processor has a set of full sticks,
+    // 'rank_use' processor send a piece(npps[ip]) of these sticks(nst_per[rank_use])
+    // to all the other processors in this pool
+    for (int ip = 0;ip < poolnproc; ++ip)
     {
         this->numg[ip] = this->nst_per[poolrank] * this->numz[ip];
     }
 
 
-	// Each processor in a pool send a piece of each stick(nst_per[ip]) to
-	// other processors in this pool
-	// rank_use processor receive datas in npps[rank_p] planes.
-	for (int ip = 0;ip < poolnproc; ++ip)
+    // Each processor in a pool send a piece of each stick(nst_per[ip]) to
+    // other processors in this pool
+    // rank_use processor receive datas in npps[rank_p] planes.
+    for (int ip = 0;ip < poolnproc; ++ip)
     {
         this->numr[ip] = this->nst_per[ip] * this->numz[poolrank];
     }
 
 
-	// startg record the starting 'numg' position in each processor.
-	this->startg[0] = 0;
-	for (int ip = 1;ip < poolnproc; ++ip)
+    // startg record the starting 'numg' position in each processor.
+    this->startg[0] = 0;
+    for (int ip = 1;ip < poolnproc; ++ip)
     {
         this->startg[ip] = this->startg[ip-1] + this->numg[ip-1];
     }
 
 
-	// startr record the starting 'numr' position
-	this->startr[0] = 0;
-	for (int ip = 1;ip < poolnproc; ++ip)
+    // startr record the starting 'numr' position
+    this->startr[0] = 0;
+    for (int ip = 1;ip < poolnproc; ++ip)
     {
         this->startr[ip] = this->startr[ip-1] + this->numr[ip-1];
     }
diff --git a/source/source_basis/module_pw/pw_basis.h b/source/source_basis/module_pw/pw_basis.h
index 6a1f93c80d3..7a0638496f7 100644
--- a/source/source_basis/module_pw/pw_basis.h
+++ b/source/source_basis/module_pw/pw_basis.h
@@ -124,7 +124,7 @@ class PW_Basis
     //real space
     int nrxx=0; //num. of real space grids
     int *startz=nullptr; //startz[ip]: starting z plane in the ip-th proc. in current POOL_WORLD
-	int *numz=nullptr; //numz[ip]: num. of z planes in the ip-th proc. in current POOL_WORLD
+    int *numz=nullptr; //numz[ip]: num. of z planes in the ip-th proc. in current POOL_WORLD
     int *numg=nullptr; //numg[ip] :  nst_per[poolrank] * numz[ip]
     int *numr=nullptr; //numr[ip] :  numz[poolrank] * nst_per[ip]
     int *startg=nullptr;  // startg[ip] = numg[ip-1] + startg[ip-1]
@@ -136,7 +136,7 @@ class PW_Basis
     ModuleBase::Vector3<double> *gcar=nullptr;   			//G vectors in cartesian corrdinate
     double *gg=nullptr;       	// modulus (G^2) of G vectors [npw]
     //gg[ng]=ig[ng]*GGT*ig[ng]/(lat0*lat0)=g[ng]*g[ng] (/lat0*lat0)
-	// gg_global dimension: [cutgg_num_now] (save memory skill is used)
+    // gg_global dimension: [cutgg_num_now] (save memory skill is used)
     int ig_gge0=-1;    //ig when gg == 0
 
     //distribute plane waves and grids and set up fft
@@ -239,8 +239,8 @@ class PW_Basis
 //                  FFT
 //===============================================
 public:
-	// FFT dimensions for wave functions.
-	int fftnx=0, fftny=0, fftnz=0, fftnxyz=0, fftnxy=0;
+    // FFT dimensions for wave functions.
+    int fftnx=0, fftny=0, fftnz=0, fftnxyz=0, fftnxy=0;
     int nx=0, ny=0, nz=0, nxyz=0, nxy=0; // Gamma_only: fftny = int(ny/2)-1 , others: fftny = ny
     int liy=0, riy=0;// liy: the left edge of the pw ball; riy: the right edge of the pw ball in the y direction
     int lix=0, rix=0;// lix: the left edge of the pw ball; rix: the right edge of the pw ball in the x direction
diff --git a/source/source_basis/module_pw/pw_basis_big.h b/source/source_basis/module_pw/pw_basis_big.h
index 987af787b3f..db989530efc 100644
--- a/source/source_basis/module_pw/pw_basis_big.h
+++ b/source/source_basis/module_pw/pw_basis_big.h
@@ -113,8 +113,8 @@ class PW_Basis_Big : public PW_Basis_Sup
     this->latvec = latvec_in;
     this->omega = std::abs(latvec.Det()) * lat0 * lat0 * lat0;
     this->GT = latvec.Inverse();
-	this->G  = GT.Transpose();
-	this->GGT = G * GT;
+    this->G  = GT.Transpose();
+    this->GGT = G * GT;
 
     //------------------------------------------------------------
     //-------------------------init grids-------------------------
@@ -174,45 +174,45 @@ class PW_Basis_Big : public PW_Basis_Sup
     // Find the minimal FFT box size the factors into the primes (2,3,5,7).
     for (int i = 0; i < 3; i++)
     {
-    	int b = 0;
+        int b = 0;
         int n2 = 0;
         int n3 = 0;
         int n5 = 0;
         //int n7 = 0;
         bool done_factoring = false;
-	
+    
         // increase ibox[i] by 1 until it is totally factorizable by (2,3,5,7) 
         do
         {
-			b = ibox[i];   
+            b = ibox[i];   
 
-			//n2 = n3 = n5 = n7 = 0;
-			n2 = n3 = n5 = 0;
-			done_factoring = false;
+            //n2 = n3 = n5 = n7 = 0;
+            n2 = n3 = n5 = 0;
+            done_factoring = false;
             if ((this->full_pw && this->full_pw_dim == 2) && b % 2 != 0) done_factoring = true; // full_pw_dim = 2 means FFT dimensions should be even.
-			while (!done_factoring)
-			{
-				if (b % 2 == 0 && (!this->full_pw || this->full_pw_dim != 1)) // full_pw_dim = 1 means FFT dimension should be odd.
-				{
-					n2++;
-					b /= 2;
-					continue;
-				}
-				if (b % 3 == 0) 
-				{
-					n3++;
-					b /= 3;
-					continue;
-				}
-				if (b % 5 == 0) 
-				{
-					n5++;
-					b /= 5;
-					continue;
-				}
-				//if (b%7==0) { n7++; b /= 7; continue; }
-				done_factoring = true;
-			}
+            while (!done_factoring)
+            {
+                if (b % 2 == 0 && (!this->full_pw || this->full_pw_dim != 1)) // full_pw_dim = 1 means FFT dimension should be odd.
+                {
+                    n2++;
+                    b /= 2;
+                    continue;
+                }
+                if (b % 3 == 0) 
+                {
+                    n3++;
+                    b /= 3;
+                    continue;
+                }
+                if (b % 5 == 0) 
+                {
+                    n5++;
+                    b /= 5;
+                    continue;
+                }
+                //if (b%7==0) { n7++; b /= 7; continue; }
+                done_factoring = true;
+            }
             ibox[i] += 1;
         }
         while (b != 1);
@@ -279,8 +279,8 @@ class PW_Basis_Big : public PW_Basis_Sup
         this->latvec = latvec_in;
         this->omega = std::abs(latvec.Det()) * lat0 * lat0 * lat0;
         this->GT = latvec.Inverse();
-    	this->G  = GT.Transpose();
-    	this->GGT = G * GT;
+        this->G  = GT.Transpose();
+        this->GGT = G * GT;
         this->nx = nx_in;
         this->ny = ny_in;
         this->nz = nz_in;
diff --git a/source/source_basis/module_pw/pw_basis_k_big.h b/source/source_basis/module_pw/pw_basis_k_big.h
index 128c1d937d2..1b9177675d0 100644
--- a/source/source_basis/module_pw/pw_basis_k_big.h
+++ b/source/source_basis/module_pw/pw_basis_k_big.h
@@ -14,8 +14,8 @@ class PW_Basis_K_Big: public PW_Basis_K
 public:
     
     // combine [bx,by,bz] FFT grids into a big one
-	// typical values are bx=2, by=2, bz=2
-	// nbx=nx/bx, nby=ny/by, nbz=nz/bz, 
+    // typical values are bx=2, by=2, bz=2
+    // nbx=nx/bx, nby=ny/by, nbz=nz/bz, 
     // Note: this class can only use initgrids(lat0_in, latvec_in, PW_Basis_Big::nx, PW_Basis_Big::ny, PW_Basis_Big::nz)!!!
     PW_Basis_K_Big(){
         bx = 1;
diff --git a/source/source_basis/module_pw/pw_init.cpp b/source/source_basis/module_pw/pw_init.cpp
index 08c676d39f3..5240d35b12d 100644
--- a/source/source_basis/module_pw/pw_init.cpp
+++ b/source/source_basis/module_pw/pw_init.cpp
@@ -33,8 +33,8 @@ void PW_Basis:: initgrids(
     this->latvec = latvec_in;
     this->omega = std::abs(latvec.Det()) * lat0 * lat0 * lat0;
     this->GT = latvec.Inverse();
-	this->G  = GT.Transpose();
-	this->GGT = G * GT;
+    this->G  = GT.Transpose();
+    this->GGT = G * GT;
 
     //------------------------------------------------------------
     //-------------------------init grids-------------------------
@@ -92,45 +92,45 @@ void PW_Basis:: initgrids(
     // Find the minimal FFT box size the factors into the primes (2,3,5,7).
     for (int i = 0; i < 3; i++)
     {
-    	int b = 0;
+        int b = 0;
         int n2 = 0;
         int n3 = 0;
         int n5 = 0;
         //int n7 = 0;
         bool done_factoring = false;
-	
+    
         // increase ibox[i] by 1 until it is totally factorizable by (2,3,5,7) 
         do
         {
-			b = ibox[i];          
+            b = ibox[i];          
 
-			//n2 = n3 = n5 = n7 = 0;
-			n2 = n3 = n5 = 0;
-			done_factoring = false;
+            //n2 = n3 = n5 = n7 = 0;
+            n2 = n3 = n5 = 0;
+            done_factoring = false;
             if ((this->full_pw && this->full_pw_dim == 2) && b % 2 != 0) done_factoring = true; // full_pw_dim = 2 means FFT dimensions should be even.
-			while (!done_factoring)
-			{
-				if (b % 2 == 0 && (!this->full_pw || this->full_pw_dim != 1)) // full_pw_dim = 1 means FFT dimension should be odd.
-				{
-					n2++;
-					b /= 2;
-					continue;
-				}
-				if (b % 3 == 0) 
-				{
-					n3++;
-					b /= 3;
-					continue;
-				}
-				if (b % 5 == 0) 
-				{
-					n5++;
-					b /= 5;
-					continue;
-				}
-				//if (b%7==0) { n7++; b /= 7; continue; }
-				done_factoring = true;
-			}
+            while (!done_factoring)
+            {
+                if (b % 2 == 0 && (!this->full_pw || this->full_pw_dim != 1)) // full_pw_dim = 1 means FFT dimension should be odd.
+                {
+                    n2++;
+                    b /= 2;
+                    continue;
+                }
+                if (b % 3 == 0) 
+                {
+                    n3++;
+                    b /= 3;
+                    continue;
+                }
+                if (b % 5 == 0) 
+                {
+                    n5++;
+                    b /= 5;
+                    continue;
+                }
+                //if (b%7==0) { n7++; b /= 7; continue; }
+                done_factoring = true;
+            }
             ibox[i] += 1;
         }
         while (b != 1);
@@ -164,8 +164,8 @@ void PW_Basis:: initgrids(
     this->latvec = latvec_in;
     this->omega = std::abs(latvec.Det()) * lat0 * lat0 * lat0;
     this->GT = latvec.Inverse();
-	this->G  = GT.Transpose();
-	this->GGT = G * GT;
+    this->G  = GT.Transpose();
+    this->GGT = G * GT;
     this->nx = nx_in;
     this->ny = ny_in;
     this->nz = nz_in;
diff --git a/source/source_cell/cal_ux.cpp b/source/source_cell/cal_ux.cpp
index 06d7b0558a7..80201310323 100644
--- a/source/source_cell/cal_ux.cpp
+++ b/source/source_cell/cal_ux.cpp
@@ -22,10 +22,10 @@ void cal_ux(UnitCell& ucell, const int nspin) {
     ucell.magnet.lsign_ = false;
     ModuleBase::GlobalFunc::ZEROS(ucell.magnet.ux_, 3);
 
-	for (int it = 0; it < ucell.ntype; it++) 
-	{
-		for (int ia = 0; ia < ucell.atoms[it].na; ia++) 
-		{
+    for (int it = 0; it < ucell.ntype; it++) 
+    {
+        for (int ia = 0; ia < ucell.atoms[it].na; ia++) 
+        {
             // m_loc_: local magnetization vector for each atom
             amag = pow(ucell.atoms[it].m_loc_[ia].x, 2)
                    + pow(ucell.atoms[it].m_loc_[ia].y, 2)
@@ -33,61 +33,61 @@ void cal_ux(UnitCell& ucell, const int nspin) {
 
             // find the first atom (it,ia) whose magnetism is not zero
             // compute ux
-			if (amag > absolute_mag_thr) 
-			{
-				ucell.magnet.ux_[0] = ucell.atoms[it].m_loc_[ia].x;
-				ucell.magnet.ux_[1] = ucell.atoms[it].m_loc_[ia].y;
-				ucell.magnet.ux_[2] = ucell.atoms[it].m_loc_[ia].z;
+            if (amag > absolute_mag_thr) 
+            {
+                ucell.magnet.ux_[0] = ucell.atoms[it].m_loc_[ia].x;
+                ucell.magnet.ux_[1] = ucell.atoms[it].m_loc_[ia].y;
+                ucell.magnet.ux_[2] = ucell.atoms[it].m_loc_[ia].z;
 
-				starting_it = it;
-				starting_ia = ia;
+                starting_it = it;
+                starting_ia = ia;
 
-				ucell.magnet.lsign_ = true;
-				break;
-			}
-		}
+                ucell.magnet.lsign_ = true;
+                break;
+            }
+        }
 
         // if any atom has magnetism, then break the for iteration
-		if (ucell.magnet.lsign_) 
-		{
-			break;
-		}
-	}
+        if (ucell.magnet.lsign_) 
+        {
+            break;
+        }
+    }
 
     // whether the initial magnetizations is parallel
-	for (int it = starting_it; it < ucell.ntype; it++) 
-	{
-		for (int ia = 0; ia < ucell.atoms[it].na; ia++) 
-		{
-			if (it > starting_it || ia > starting_ia) 
-			{
-				ucell.magnet.lsign_
-					= ucell.magnet.lsign_
-					&& judge_parallel(ucell.magnet.ux_, ucell.atoms[it].m_loc_[ia]);
-			}
-		}
-	}
+    for (int it = starting_it; it < ucell.ntype; it++) 
+    {
+        for (int ia = 0; ia < ucell.atoms[it].na; ia++) 
+        {
+            if (it > starting_it || ia > starting_ia) 
+            {
+                ucell.magnet.lsign_
+                    = ucell.magnet.lsign_
+                    && judge_parallel(ucell.magnet.ux_, ucell.atoms[it].m_loc_[ia]);
+            }
+        }
+    }
 
     // if all of the atoms have the same parallel magnetism direction,
     // then set the direction to a unit vector
-	if (ucell.magnet.lsign_) 
-	{
-		uxmod = pow(ucell.magnet.ux_[0], 2) 
-			+ pow(ucell.magnet.ux_[1], 2)
-			+ pow(ucell.magnet.ux_[2], 2);
+    if (ucell.magnet.lsign_) 
+    {
+        uxmod = pow(ucell.magnet.ux_[0], 2) 
+            + pow(ucell.magnet.ux_[1], 2)
+            + pow(ucell.magnet.ux_[2], 2);
 
-		if (uxmod < absolute_mag_thr) 
-		{
-			ModuleBase::WARNING_QUIT("unitcell::cal_ux", "wrong uxmod");
-		}
+        if (uxmod < absolute_mag_thr) 
+        {
+            ModuleBase::WARNING_QUIT("unitcell::cal_ux", "wrong uxmod");
+        }
 
         // reset the magnetism for each direction
-		for (int i = 0; i < 3; i++) 
-		{
-			ucell.magnet.ux_[i] *= 1 / sqrt(uxmod);
-		}
-	}
-	return;
+        for (int i = 0; i < 3; i++) 
+        {
+            ucell.magnet.ux_[i] *= 1 / sqrt(uxmod);
+        }
+    }
+    return;
 }
 
 bool judge_parallel(double a[3], ModuleBase::Vector3<double> b) {
diff --git a/source/source_cell/cal_wfc.cpp b/source/source_cell/cal_wfc.cpp
index bd9b2022ff4..b6307e5fc9e 100644
--- a/source/source_cell/cal_wfc.cpp
+++ b/source/source_cell/cal_wfc.cpp
@@ -133,38 +133,38 @@ namespace unitcell
     void cal_natomwfc(std::ofstream& log,int& natomwfc,const int ntype,const Atom* atoms,const int nspin) 
 {
     natomwfc = 0;
-	for (int it = 0; it < ntype; it++) 
-	{
-		//============================
-		// Use pseudo-atomic orbitals
-		//============================
-		int tmp = 0;
-		for (int l = 0; l < atoms[it].ncpp.nchi; l++) 
-		{
-			if (atoms[it].ncpp.oc[l] >= 0) 
-			{
-				if (nspin == 4) 
-				{
-					if (atoms[it].ncpp.has_so) 
-					{
-						tmp += 2 * atoms[it].ncpp.lchi[l];
-						if (fabs(atoms[it].ncpp.jchi[l] - atoms[it].ncpp.lchi[l] - 0.5)< 1e-6) 
-						{
-							tmp += 2;
-						}
-					} else 
-					{
-						tmp += 2 * (2 * atoms[it].ncpp.lchi[l] + 1);
-					}
-				} else 
-				{
-					tmp += 2 * atoms[it].ncpp.lchi[l] + 1;
-				}
-			}
-		}
-		natomwfc += tmp * atoms[it].na;
-	}
-	ModuleBase::GlobalFunc::OUT(log, "Number of pseudo atomic orbitals", natomwfc);
-	return;
+    for (int it = 0; it < ntype; it++) 
+    {
+        //============================
+        // Use pseudo-atomic orbitals
+        //============================
+        int tmp = 0;
+        for (int l = 0; l < atoms[it].ncpp.nchi; l++) 
+        {
+            if (atoms[it].ncpp.oc[l] >= 0) 
+            {
+                if (nspin == 4) 
+                {
+                    if (atoms[it].ncpp.has_so) 
+                    {
+                        tmp += 2 * atoms[it].ncpp.lchi[l];
+                        if (fabs(atoms[it].ncpp.jchi[l] - atoms[it].ncpp.lchi[l] - 0.5)< 1e-6) 
+                        {
+                            tmp += 2;
+                        }
+                    } else 
+                    {
+                        tmp += 2 * (2 * atoms[it].ncpp.lchi[l] + 1);
+                    }
+                } else 
+                {
+                    tmp += 2 * atoms[it].ncpp.lchi[l] + 1;
+                }
+            }
+        }
+        natomwfc += tmp * atoms[it].na;
+    }
+    ModuleBase::GlobalFunc::OUT(log, "Number of pseudo atomic orbitals", natomwfc);
+    return;
 }
 }
diff --git a/source/source_cell/module_symmetry/symm_rho.cpp b/source/source_cell/module_symmetry/symm_rho.cpp
index 52f208d03dc..cbada24b38f 100644
--- a/source/source_cell/module_symmetry/symm_rho.cpp
+++ b/source/source_cell/module_symmetry/symm_rho.cpp
@@ -5,109 +5,109 @@ using namespace ModuleSymmetry;
 
 namespace
 {
-	// ------------------------------------------------------------------------
-	// Rotating reciprocal-space FFT-grid vector (with PBC)
-	// The rotated vector is returned via ii, jj, kk.
-	// ------------------------------------------------------------------------
-	//rotate function (different from real space, without scaling gmatrix)
-	static inline void rotate_recip(const ModuleBase::Matrix3& g, const ModuleBase::Vector3<int>& g0, int& ii, int& jj, int& kk,
-		const int& nx, const int& ny, const int& nz)
-	{
-	    ii = int(g.e11 * g0.x + g.e21 * g0.y + g.e31 * g0.z) ;
-	    if (ii < 0)
-	    {
-	        ii += 10 * nx;
-	    }
-	    ii = ii%nx;
-	    jj = int(g.e12 * g0.x + g.e22 * g0.y + g.e32 * g0.z) ;
-	    if (jj < 0)
-	    {
-	        jj += 10 * ny;
-	    }
-	    jj = jj%ny;
-	    kk = int(g.e13 * g0.x + g.e23 * g0.y + g.e33 * g0.z);
-	    if (kk < 0)
-	    {
-	        kk += 10 * nz;
-	    }
-	    kk = kk%nz;
-	    return;
-	}
-
-	// ------------------------------------------------------------------------
-	// Trying to group fft grids first.
-	// It iterates over each FFT-grid point and checks if it is within the
-	// PW-sphere. If it is, put all the FFT-grid points connected by the
-	// rotation operation into one group( the index is stored in int(*table_xyz)).
-	// The code marks the point as processed to avoid redundant calculations
-	// by using int* symflag.
-	// This grouping is purely spatial (depends only on kgmatrix/invmap and the
-	// FFT-grid geometry), so it is shared between rhog_symmetry and rhog_symmetry_nspin4;
-	// the differing spin/phase accumulation happens after this call.
-	// ------------------------------------------------------------------------
-	static void group_fft_grids(const int& nrotk, const ModuleBase::Matrix3* kgmatrix, const std::vector<int>& invmap,
-		int* ixyz2ipw, const int& nx, const int& ny, const int& nz,
-		const int& fftnx, const int& fftny, const int& fftnz, const bool gamma_only_pw,
-		int* symflag, int (*isymflag)[48], int (*table_xyz)[48], int* count_xyz, int& group_index)
-	{
-	    ModuleBase::timer::start("Symmetry","group_fft_grids");
-	    for (int i = 0; i< fftnx; ++i)
-	    {
-	        //tmp variable
-	        ModuleBase::Vector3<int> tmp_gdirect0(0, 0, 0);
-	        tmp_gdirect0.x=(i>int(nx/2)+1)?(i-nx):i;
-	        for (int j = 0; j< fftny; ++j)
-	        {
-	            tmp_gdirect0.y=(j>int(ny/2)+1)?(j-ny):j;
-	            for (int k = 0; k< fftnz; ++k)
-	            {
-	                int ixyz0=(i*fftny+j)*fftnz+k;
-	                if (symflag[ixyz0] == -1)
-	                {
-	                    int ipw0=ixyz2ipw[ixyz0];
-	                    //if a fft-grid is not in pw-sphere, just do not consider it.
-	                    if (ipw0 == -1) {
-	                        continue;
-	                    }
-	                    tmp_gdirect0.z=(k>int(nz/2)+1)?(k-nz):k;
-	                    int rot_count=0;
-	                    for (int isym = 0; isym < nrotk; ++isym)
-	                    {
-	                        if (invmap[isym] < 0 || invmap[isym] > nrotk) { continue; }
-	                        //tmp variables
-	                        int ii, jj, kk=0;
-	                        rotate_recip(kgmatrix[invmap[isym]], tmp_gdirect0, ii, jj, kk, nx, ny, nz);
-	                        if(ii>=fftnx || jj>=fftny || kk>= fftnz)
-	                        {
-	                            if(!gamma_only_pw)
-	                            {
-	                                std::cout << " ROTATE OUT OF FFT-GRID IN RHOG_SYMMETRY !" << std::endl;
-			                        ModuleBase::QUIT();
-	                            }
-	                            // for gamma_only_pw, just do not consider this rotation.
-	                            continue;
-	                        }
-	                        int ixyz=(ii*fftny+jj)*fftnz+kk;
-	                        //fft-grid index to (ip, ig)
-	                        int ipw=ixyz2ipw[ixyz];
-	                        if(ipw==-1) //not in pw-sphere
-	                        {
-	                            continue;   //else, just skip it
-	                        }
-	                        symflag[ixyz] = group_index;
-	                        isymflag[group_index][rot_count] = invmap[isym];
-	                        table_xyz[group_index][rot_count] = ixyz;
-	                        ++rot_count;
-	                        assert(rot_count <= nrotk);
-	                        count_xyz[group_index] = rot_count;
-	                    }
-	                group_index++;
-	                }
-	            }
-	        }
-	    }
-	    ModuleBase::timer::end("Symmetry","group_fft_grids");
-	}
+    // ------------------------------------------------------------------------
+    // Rotating reciprocal-space FFT-grid vector (with PBC)
+    // The rotated vector is returned via ii, jj, kk.
+    // ------------------------------------------------------------------------
+    //rotate function (different from real space, without scaling gmatrix)
+    static inline void rotate_recip(const ModuleBase::Matrix3& g, const ModuleBase::Vector3<int>& g0, int& ii, int& jj, int& kk,
+        const int& nx, const int& ny, const int& nz)
+    {
+        ii = int(g.e11 * g0.x + g.e21 * g0.y + g.e31 * g0.z) ;
+        if (ii < 0)
+        {
+            ii += 10 * nx;
+        }
+        ii = ii%nx;
+        jj = int(g.e12 * g0.x + g.e22 * g0.y + g.e32 * g0.z) ;
+        if (jj < 0)
+        {
+            jj += 10 * ny;
+        }
+        jj = jj%ny;
+        kk = int(g.e13 * g0.x + g.e23 * g0.y + g.e33 * g0.z);
+        if (kk < 0)
+        {
+            kk += 10 * nz;
+        }
+        kk = kk%nz;
+        return;
+    }
+
+    // ------------------------------------------------------------------------
+    // Trying to group fft grids first.
+    // It iterates over each FFT-grid point and checks if it is within the
+    // PW-sphere. If it is, put all the FFT-grid points connected by the
+    // rotation operation into one group( the index is stored in int(*table_xyz)).
+    // The code marks the point as processed to avoid redundant calculations
+    // by using int* symflag.
+    // This grouping is purely spatial (depends only on kgmatrix/invmap and the
+    // FFT-grid geometry), so it is shared between rhog_symmetry and rhog_symmetry_nspin4;
+    // the differing spin/phase accumulation happens after this call.
+    // ------------------------------------------------------------------------
+    static void group_fft_grids(const int& nrotk, const ModuleBase::Matrix3* kgmatrix, const std::vector<int>& invmap,
+        int* ixyz2ipw, const int& nx, const int& ny, const int& nz,
+        const int& fftnx, const int& fftny, const int& fftnz, const bool gamma_only_pw,
+        int* symflag, int (*isymflag)[48], int (*table_xyz)[48], int* count_xyz, int& group_index)
+    {
+        ModuleBase::timer::start("Symmetry","group_fft_grids");
+        for (int i = 0; i< fftnx; ++i)
+        {
+            //tmp variable
+            ModuleBase::Vector3<int> tmp_gdirect0(0, 0, 0);
+            tmp_gdirect0.x=(i>int(nx/2)+1)?(i-nx):i;
+            for (int j = 0; j< fftny; ++j)
+            {
+                tmp_gdirect0.y=(j>int(ny/2)+1)?(j-ny):j;
+                for (int k = 0; k< fftnz; ++k)
+                {
+                    int ixyz0=(i*fftny+j)*fftnz+k;
+                    if (symflag[ixyz0] == -1)
+                    {
+                        int ipw0=ixyz2ipw[ixyz0];
+                        //if a fft-grid is not in pw-sphere, just do not consider it.
+                        if (ipw0 == -1) {
+                            continue;
+                        }
+                        tmp_gdirect0.z=(k>int(nz/2)+1)?(k-nz):k;
+                        int rot_count=0;
+                        for (int isym = 0; isym < nrotk; ++isym)
+                        {
+                            if (invmap[isym] < 0 || invmap[isym] > nrotk) { continue; }
+                            //tmp variables
+                            int ii, jj, kk=0;
+                            rotate_recip(kgmatrix[invmap[isym]], tmp_gdirect0, ii, jj, kk, nx, ny, nz);
+                            if(ii>=fftnx || jj>=fftny || kk>= fftnz)
+                            {
+                                if(!gamma_only_pw)
+                                {
+                                    std::cout << " ROTATE OUT OF FFT-GRID IN RHOG_SYMMETRY !" << std::endl;
+                                    ModuleBase::QUIT();
+                                }
+                                // for gamma_only_pw, just do not consider this rotation.
+                                continue;
+                            }
+                            int ixyz=(ii*fftny+jj)*fftnz+kk;
+                            //fft-grid index to (ip, ig)
+                            int ipw=ixyz2ipw[ixyz];
+                            if(ipw==-1) //not in pw-sphere
+                            {
+                                continue;   //else, just skip it
+                            }
+                            symflag[ixyz] = group_index;
+                            isymflag[group_index][rot_count] = invmap[isym];
+                            table_xyz[group_index][rot_count] = ixyz;
+                            ++rot_count;
+                            assert(rot_count <= nrotk);
+                            count_xyz[group_index] = rot_count;
+                        }
+                    group_index++;
+                    }
+                }
+            }
+        }
+        ModuleBase::timer::end("Symmetry","group_fft_grids");
+    }
 } // namespace
 
 void Symmetry::rho_symmetry( double *rho,
@@ -336,41 +336,41 @@ void Symmetry::rhog_symmetry_nspin4(std::complex<double>* rhogtot_x, std::comple
     const double* trs_inv, const ModuleBase::Matrix3* kgmatrix_in,
     const ModuleBase::Vector3<double>* gtrans_in, const int nop)
 {
-	// Operation set: default = the nrotk unitary members; 
-	// the nspin=4 magnetic caller passes the full Shubnikov list from density_sym_ops(). 
-	// `trs_inv` is the time-reversal sign of each operation: Theta reverses the magnetization, 
-	// so an antiunitary element contributes m -> -W(g) m. 
-	const ModuleBase::Matrix3* kgmatrix_use = (kgmatrix_in != nullptr) ? kgmatrix_in : this->kgmatrix;
-	const ModuleBase::Vector3<double>* gtrans_use = (gtrans_in != nullptr) ? gtrans_in : this->gtrans;
-	const int nrot_use = (nop > 0) ? nop : this->nrotk;
-	std::vector<double> trs_inv_default;
-	if (trs_inv == nullptr) { trs_inv_default.assign(nrot_use, 1.0); }
-	const double* trs_invp = (trs_inv != nullptr) ? trs_inv : trs_inv_default.data();
-	ModuleBase::timer::start("Symmetry","rhog_symmetry_nspin4");
-	// The grouping of FFT grid points into symmetry-connected orbits is purely spatial and
-	// therefore identical to rhog_symmetry. Only the accumulation/write-back is changed:
-	// the three spin components are mixed by W(g) (rotated to the orbit-representative frame
-	// with W(g)^T on the way in, and back with W(g) on the way out), exactly as the scalar
-	// version uses the phase factor gphase.
+    // Operation set: default = the nrotk unitary members; 
+    // the nspin=4 magnetic caller passes the full Shubnikov list from density_sym_ops(). 
+    // `trs_inv` is the time-reversal sign of each operation: Theta reverses the magnetization, 
+    // so an antiunitary element contributes m -> -W(g) m. 
+    const ModuleBase::Matrix3* kgmatrix_use = (kgmatrix_in != nullptr) ? kgmatrix_in : this->kgmatrix;
+    const ModuleBase::Vector3<double>* gtrans_use = (gtrans_in != nullptr) ? gtrans_in : this->gtrans;
+    const int nrot_use = (nop > 0) ? nop : this->nrotk;
+    std::vector<double> trs_inv_default;
+    if (trs_inv == nullptr) { trs_inv_default.assign(nrot_use, 1.0); }
+    const double* trs_invp = (trs_inv != nullptr) ? trs_inv : trs_inv_default.data();
+    ModuleBase::timer::start("Symmetry","rhog_symmetry_nspin4");
+    // The grouping of FFT grid points into symmetry-connected orbits is purely spatial and
+    // therefore identical to rhog_symmetry. Only the accumulation/write-back is changed:
+    // the three spin components are mixed by W(g) (rotated to the orbit-representative frame
+    // with W(g)^T on the way in, and back with W(g) on the way out), exactly as the scalar
+    // version uses the phase factor gphase.
 
     const int nxyz = fftnx*fftny*fftnz;
     assert(nxyz>0);
 
-	int* symflag = new int[nxyz];
-	int(*isymflag)[48] = new int[nxyz][48];
-	int(*table_xyz)[48] = new int[nxyz][48];
-	int* count_xyz = new int[nxyz];
+    int* symflag = new int[nxyz];
+    int(*isymflag)[48] = new int[nxyz][48];
+    int(*table_xyz)[48] = new int[nxyz][48];
+    int* count_xyz = new int[nxyz];
 
-	for (int i = 0; i < nxyz; i++)
-	{
-		symflag[i] = -1;
-	}
-	int group_index = 0;
+    for (int i = 0; i < nxyz; i++)
+    {
+        symflag[i] = -1;
+    }
+    int group_index = 0;
 
-	assert(nrot_use >0 );
-	assert(nrot_use <=48 );
+    assert(nrot_use >0 );
+    assert(nrot_use <=48 );
 
-	//map the gmatrix to inv
+    //map the gmatrix to inv
     std::vector<int>invmap(nrot_use, -1);
     this->gmatrix_invmap(kgmatrix_use, nrot_use, invmap.data());
 
@@ -383,110 +383,110 @@ void Symmetry::rhog_symmetry_nspin4(std::complex<double>* rhogtot_x, std::comple
 #ifdef _OPENMP
 #pragma omp parallel for schedule(static)
 #endif
-	for (int g_index = 0; g_index < group_index; g_index++)
-	{
-		int *ipw_record = new int[nrot_use];
-		int *ixyz_record = new int[nrot_use];
-		int *sym_record = new int[nrot_use];
-		std::complex<double>* gphase_record = new std::complex<double> [nrot_use];
-		// orbit-representative-frame spin vector accumulated over the symmetry operations
-		std::complex<double> sum_x(0, 0), sum_y(0, 0), sum_z(0, 0);
-		int rot_count=0;
-
-		for (int c_index = 0; c_index < count_xyz[g_index]; ++c_index)
-		{
-			int ixyz0 = table_xyz[g_index][c_index];
-			int ipw0 = ixyz2ipw[ixyz0];
-
-			if (symflag[ixyz0] == g_index)
-			{
-				int k = ixyz0%fftnz;
-				int j = ((ixyz0-k)/fftnz)%fftny;
-				int i = ((ixyz0-k)/fftnz-j)/fftny;
-
-				ModuleBase::Vector3<double> tmp_gdirect_double(0.0, 0.0, 0.0);
-				tmp_gdirect_double.x=static_cast<double>((i>int(nx/2)+1)?(i-nx):i);
-				tmp_gdirect_double.y=static_cast<double>((j>int(ny/2)+1)?(j-ny):j);
-				tmp_gdirect_double.z=static_cast<double>((k>int(nz/2)+1)?(k-nz):k);
-
-				tmp_gdirect_double = tmp_gdirect_double * ModuleBase::TWO_PI;
-
-				double cos_arg = 0.0, sin_arg = 0.0;
-				double arg_gtrans = tmp_gdirect_double * gtrans_use[isymflag[g_index][c_index]];
-
-				std::complex<double> phase_gtrans (ModuleBase::libm::cos(arg_gtrans),
-						ModuleBase::libm::sin(arg_gtrans));
-
-				for (int ipt = 0;ipt < ((ModuleSymmetry::Symmetry::pricell_loop) ? this->ncell : 1);++ipt)
-				{
-					double arg = tmp_gdirect_double * ptrans[ipt];
-					double tmp_cos = 0.0, tmp_sin = 0.0;
-					ModuleBase::libm::sincos(arg, &tmp_sin, &tmp_cos);
-					cos_arg += tmp_cos;
-					sin_arg += tmp_sin;
-				}
-
-				cos_arg/=static_cast<double>(ncell);
-				sin_arg/=static_cast<double>(ncell);
-
-				if (equal(cos_arg, 0.0) && equal(sin_arg, 0.0))
-				{
-					continue;
-				}
-
-				std::complex<double> gphase(cos_arg, sin_arg);
-				gphase = phase_gtrans * gphase;
-
-				if (equal(gphase.real(), 1.0) && equal(gphase.imag(), 0))
-				{
-					gphase = std::complex<double>(1.0, 0.0);
-				}
-
-				// pull this orbit member back to the representative frame: multiply by gphase
-				// (removes the translation/phase, as in the scalar version) then by W(g)^T.
-				const int isym = isymflag[g_index][c_index];
-				const ModuleBase::Matrix3& W = wspin[isym];
-				const std::complex<double> vx = rhogtot_x[ipw0] * gphase;
-				const std::complex<double> vy = rhogtot_y[ipw0] * gphase;
-				const std::complex<double> vz = rhogtot_z[ipw0] * gphase;
-				const double trs_sign = trs_invp[isym];
-				sum_x += trs_sign * (W.e11 * vx + W.e21 * vy + W.e31 * vz); // trs_inv * (W^T v)_x
-				sum_y += trs_sign * (W.e12 * vx + W.e22 * vy + W.e32 * vz); // trs_inv * (W^T v)_y
-				sum_z += trs_sign * (W.e13 * vx + W.e23 * vy + W.e33 * vz); // trs_inv * (W^T v)_z
-
-				gphase_record[rot_count]=gphase;
-				ipw_record[rot_count]=ipw0;
-				ixyz_record[rot_count]=ixyz0;
-				sym_record[rot_count]=isym;
-				++rot_count;
-			}//end if section
-		}//end c_index loop
-		if (rot_count!=0)
-		{
-			sum_x/= rot_count;
-			sum_y/= rot_count;
-			sum_z/= rot_count;
-		}
-		for (int ir = 0; ir < rot_count; ++ir)
-		{
-			// push the representative-frame value back out to this member: W(g) * S / gphase.
-			const ModuleBase::Matrix3& W = wspin[sym_record[ir]];
-			const std::complex<double> inv_gphase = 1.0 / gphase_record[ir];
-			const double trs_sign = trs_invp[sym_record[ir]];
-			rhogtot_x[ipw_record[ir]] = trs_sign * (W.e11 * sum_x + W.e12 * sum_y + W.e13 * sum_z) * inv_gphase;
-			rhogtot_y[ipw_record[ir]] = trs_sign * (W.e21 * sum_x + W.e22 * sum_y + W.e23 * sum_z) * inv_gphase;
-			rhogtot_z[ipw_record[ir]] = trs_sign * (W.e31 * sum_x + W.e32 * sum_y + W.e33 * sum_z) * inv_gphase;
-		}
-
-		delete[] ipw_record;
-		delete[] ixyz_record;
-		delete[] sym_record;
-		delete[] gphase_record;
-	}//end g_index loop
-
-	delete[] symflag;
-	delete[] isymflag;
-	delete[] table_xyz;
-	delete[] count_xyz;
-	ModuleBase::timer::end("Symmetry","rhog_symmetry_nspin4");
+    for (int g_index = 0; g_index < group_index; g_index++)
+    {
+        int *ipw_record = new int[nrot_use];
+        int *ixyz_record = new int[nrot_use];
+        int *sym_record = new int[nrot_use];
+        std::complex<double>* gphase_record = new std::complex<double> [nrot_use];
+        // orbit-representative-frame spin vector accumulated over the symmetry operations
+        std::complex<double> sum_x(0, 0), sum_y(0, 0), sum_z(0, 0);
+        int rot_count=0;
+
+        for (int c_index = 0; c_index < count_xyz[g_index]; ++c_index)
+        {
+            int ixyz0 = table_xyz[g_index][c_index];
+            int ipw0 = ixyz2ipw[ixyz0];
+
+            if (symflag[ixyz0] == g_index)
+            {
+                int k = ixyz0%fftnz;
+                int j = ((ixyz0-k)/fftnz)%fftny;
+                int i = ((ixyz0-k)/fftnz-j)/fftny;
+
+                ModuleBase::Vector3<double> tmp_gdirect_double(0.0, 0.0, 0.0);
+                tmp_gdirect_double.x=static_cast<double>((i>int(nx/2)+1)?(i-nx):i);
+                tmp_gdirect_double.y=static_cast<double>((j>int(ny/2)+1)?(j-ny):j);
+                tmp_gdirect_double.z=static_cast<double>((k>int(nz/2)+1)?(k-nz):k);
+
+                tmp_gdirect_double = tmp_gdirect_double * ModuleBase::TWO_PI;
+
+                double cos_arg = 0.0, sin_arg = 0.0;
+                double arg_gtrans = tmp_gdirect_double * gtrans_use[isymflag[g_index][c_index]];
+
+                std::complex<double> phase_gtrans (ModuleBase::libm::cos(arg_gtrans),
+                        ModuleBase::libm::sin(arg_gtrans));
+
+                for (int ipt = 0;ipt < ((ModuleSymmetry::Symmetry::pricell_loop) ? this->ncell : 1);++ipt)
+                {
+                    double arg = tmp_gdirect_double * ptrans[ipt];
+                    double tmp_cos = 0.0, tmp_sin = 0.0;
+                    ModuleBase::libm::sincos(arg, &tmp_sin, &tmp_cos);
+                    cos_arg += tmp_cos;
+                    sin_arg += tmp_sin;
+                }
+
+                cos_arg/=static_cast<double>(ncell);
+                sin_arg/=static_cast<double>(ncell);
+
+                if (equal(cos_arg, 0.0) && equal(sin_arg, 0.0))
+                {
+                    continue;
+                }
+
+                std::complex<double> gphase(cos_arg, sin_arg);
+                gphase = phase_gtrans * gphase;
+
+                if (equal(gphase.real(), 1.0) && equal(gphase.imag(), 0))
+                {
+                    gphase = std::complex<double>(1.0, 0.0);
+                }
+
+                // pull this orbit member back to the representative frame: multiply by gphase
+                // (removes the translation/phase, as in the scalar version) then by W(g)^T.
+                const int isym = isymflag[g_index][c_index];
+                const ModuleBase::Matrix3& W = wspin[isym];
+                const std::complex<double> vx = rhogtot_x[ipw0] * gphase;
+                const std::complex<double> vy = rhogtot_y[ipw0] * gphase;
+                const std::complex<double> vz = rhogtot_z[ipw0] * gphase;
+                const double trs_sign = trs_invp[isym];
+                sum_x += trs_sign * (W.e11 * vx + W.e21 * vy + W.e31 * vz); // trs_inv * (W^T v)_x
+                sum_y += trs_sign * (W.e12 * vx + W.e22 * vy + W.e32 * vz); // trs_inv * (W^T v)_y
+                sum_z += trs_sign * (W.e13 * vx + W.e23 * vy + W.e33 * vz); // trs_inv * (W^T v)_z
+
+                gphase_record[rot_count]=gphase;
+                ipw_record[rot_count]=ipw0;
+                ixyz_record[rot_count]=ixyz0;
+                sym_record[rot_count]=isym;
+                ++rot_count;
+            }//end if section
+        }//end c_index loop
+        if (rot_count!=0)
+        {
+            sum_x/= rot_count;
+            sum_y/= rot_count;
+            sum_z/= rot_count;
+        }
+        for (int ir = 0; ir < rot_count; ++ir)
+        {
+            // push the representative-frame value back out to this member: W(g) * S / gphase.
+            const ModuleBase::Matrix3& W = wspin[sym_record[ir]];
+            const std::complex<double> inv_gphase = 1.0 / gphase_record[ir];
+            const double trs_sign = trs_invp[sym_record[ir]];
+            rhogtot_x[ipw_record[ir]] = trs_sign * (W.e11 * sum_x + W.e12 * sum_y + W.e13 * sum_z) * inv_gphase;
+            rhogtot_y[ipw_record[ir]] = trs_sign * (W.e21 * sum_x + W.e22 * sum_y + W.e23 * sum_z) * inv_gphase;
+            rhogtot_z[ipw_record[ir]] = trs_sign * (W.e31 * sum_x + W.e32 * sum_y + W.e33 * sum_z) * inv_gphase;
+        }
+
+        delete[] ipw_record;
+        delete[] ixyz_record;
+        delete[] sym_record;
+        delete[] gphase_record;
+    }//end g_index loop
+
+    delete[] symflag;
+    delete[] isymflag;
+    delete[] table_xyz;
+    delete[] count_xyz;
+    ModuleBase::timer::end("Symmetry","rhog_symmetry_nspin4");
 }
diff --git a/source/source_cell/read_pp_ucell.cpp b/source/source_cell/read_pp_ucell.cpp
index b5f2fb61d93..633fc918f50 100644
--- a/source/source_cell/read_pp_ucell.cpp
+++ b/source/source_cell/read_pp_ucell.cpp
@@ -55,26 +55,26 @@ AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
     const std::string dft_functional_ = dft_functional;
     read_cell_pseudopots(pseudo_dir_, ofs, ucell, global_out_dir_, dft_functional_, lspinorb, pseudo_rcut, soc_lambda);
 
-	if (GlobalV::MY_RANK == 0) 
-	{
-		for (int it = 0; it < ucell.ntype; it++) 
-		{
-			Atom* atom = &ucell.atoms[it];
-			if (!(atom->label_orb.empty())) 
-			{
+    if (GlobalV::MY_RANK == 0) 
+    {
+        for (int it = 0; it < ucell.ntype; it++) 
+        {
+            Atom* atom = &ucell.atoms[it];
+            if (!(atom->label_orb.empty())) 
+            {
                 unitcell::compare_atom_labels(atom->label_orb, atom->ncpp.psd);
             }
         }
 
-		if (out_element_info_) 
-		{
-			for (int i = 0; i < ucell.ntype; i++) 
-			{
-				ModuleBase::Global_File::make_dir_atom(ucell.atoms[i].label, global_out_dir_);
+        if (out_element_info_) 
+        {
+            for (int i = 0; i < ucell.ntype; i++) 
+            {
+                ModuleBase::Global_File::make_dir_atom(ucell.atoms[i].label, global_out_dir_);
             }
-			for (int it = 0; it < ucell.ntype; it++) 
-			{
-				Atom* atom = &ucell.atoms[it];
+            for (int it = 0; it < ucell.ntype; it++) 
+            {
+                Atom* atom = &ucell.atoms[it];
                 std::stringstream ss;
                 ss << global_out_dir_ << atom->label << "/"
                    << atom->label << ".NONLOCAL";
@@ -181,20 +181,20 @@ AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
               basis_type, esolver_type, init_wfc, nbands);
 
     // Check whether the number of valence is minimum
-	if (GlobalV::MY_RANK == 0) 
-	{
-		int abtype = 0;
-		for (int it = 0; it < ucell.ntype; it++) 
-		{
-			if (ModuleBase::MinZval.find(ucell.atoms[it].ncpp.psd)
-					!= ModuleBase::MinZval.end()) 
-			{
-				if (ucell.atoms[it].ncpp.zv
-						> ModuleBase::MinZval.at(ucell.atoms[it].ncpp.psd)) 
-				{
+    if (GlobalV::MY_RANK == 0) 
+    {
+        int abtype = 0;
+        for (int it = 0; it < ucell.ntype; it++) 
+        {
+            if (ModuleBase::MinZval.find(ucell.atoms[it].ncpp.psd)
+                    != ModuleBase::MinZval.end()) 
+            {
+                if (ucell.atoms[it].ncpp.zv
+                        > ModuleBase::MinZval.at(ucell.atoms[it].ncpp.psd)) 
+                {
                     abtype += 1;
-					if (abtype == 1) 
-					{
+                    if (abtype == 1) 
+                    {
                         std::cout << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
                                      "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"
                                      "%%%%%%%%%%%%%%%%%%%%%%%%%%"
@@ -219,9 +219,9 @@ AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
                 }
             }
         }
-		if (abtype > 0) 
-		{
-			std::cout << " Pseudopotentials with additional electrons can "
+        if (abtype > 0) 
+        {
+            std::cout << " Pseudopotentials with additional electrons can "
                          "yield (more) accurate outcomes, but may be "
                          "less efficient."
                       << std::endl;
@@ -347,7 +347,7 @@ void read_cell_pseudopots(const std::string& pp_dir, std::ofstream& log, UnitCel
 
         if (GlobalV::MY_RANK == 0)
         {
-		    upf.complete_default(ucell.atoms[i].ncpp, pseudo_rcut_);
+            upf.complete_default(ucell.atoms[i].ncpp, pseudo_rcut_);
 
             log << std::endl;
             ModuleBase::GlobalFunc::OUT(log, "Pseudopotential file", ucell.pseudo_fn[i]);
diff --git a/source/source_cell/unitcell.cpp b/source/source_cell/unitcell.cpp
index 710f1db31cd..cc4db426946 100644
--- a/source/source_cell/unitcell.cpp
+++ b/source/source_cell/unitcell.cpp
@@ -94,7 +94,7 @@ std::map<int, std::map<int, int>> UnitCell::get_lnchi_Counts() const {
 // Calculate various lattice related quantities for given latvec
 //==============================================================
 void UnitCell::setup_cell(const std::string& fn, std::ofstream& log, const double symmetry_prec, 
-		const int dfthalf_type, const std::string& pseudo_dir, const int nspin,
+        const int dfthalf_type, const std::string& pseudo_dir, const int nspin,
     const std::string& basis_type, const std::string& orbital_dir, const std::string& init_wfc,
     const double onsite_radius, const bool deepks_setorb, const bool rpa,
     const bool fixed_atoms, const bool noncolin, const std::string& calculation, 
diff --git a/source/source_cell/unitcell.h b/source/source_cell/unitcell.h
index d9b034f707a..89c1f098e9a 100644
--- a/source/source_cell/unitcell.h
+++ b/source/source_cell/unitcell.h
@@ -26,11 +26,11 @@ class UnitCell : public BaseCell {
                const std::string& fixed_axes_in);
 
     void setup_cell(const std::string& fn, std::ofstream& log, const double symmetry_prec, 
-		    const int dfthalf_type, const std::string& pseudo_dir, const int nspin,
+            const int dfthalf_type, const std::string& pseudo_dir, const int nspin,
                     const std::string& basis_type, const std::string& orbital_dir, const std::string& init_wfc,
                     const double onsite_radius, const bool deepks_setorb, const bool rpa,
                     const bool fixed_atoms, const bool noncolin, const std::string& calculation, 
-		    const std::string& esolver_type, const int symmetry);
+            const std::string& esolver_type, const int symmetry);
 
     void set_iat2itia();
 
diff --git a/source/source_estate/elecstate_pw_cal_tau.cpp b/source/source_estate/elecstate_pw_cal_tau.cpp
index 22f7fb76ecf..af0176c519e 100644
--- a/source/source_estate/elecstate_pw_cal_tau.cpp
+++ b/source/source_estate/elecstate_pw_cal_tau.cpp
@@ -9,9 +9,9 @@ void ElecStatePW<T, Device>::cal_tau(const psi::Psi<T, Device>& psi)
 {
     ModuleBase::TITLE("ElecStatePW", "cal_tau");
     for(int is=0; is<PARAM.inp.nspin; is++)
-	{
+    {
         setmem_var_op()(this->kin_r[is], 0,  this->charge->nrxx);
-	}
+    }
 
     for (int ik = 0; ik < psi.get_nk(); ++ik)
     {
diff --git a/source/source_estate/module_pot/pot_cosikr.cpp b/source/source_estate/module_pot/pot_cosikr.cpp
index 66a5ef7849c..9baa91f30b9 100644
--- a/source/source_estate/module_pot/pot_cosikr.cpp
+++ b/source/source_estate/module_pot/pot_cosikr.cpp
@@ -11,43 +11,43 @@ namespace elecstate
 {
 
 Pot_Cosikr::Pot_Cosikr(
-		const ModulePW::PW_Basis* rho_basis_in,
-		const ModuleBase::Vector3<double> &kvec_d_in,
-		const std::vector<double> &phase_in,
-		const std::vector<double> &amplitude_in)
-	:kvec_d(kvec_d_in),
-	 phase(phase_in),
-	 amplitude(amplitude_in)
+        const ModulePW::PW_Basis* rho_basis_in,
+        const ModuleBase::Vector3<double> &kvec_d_in,
+        const std::vector<double> &phase_in,
+        const std::vector<double> &amplitude_in)
+    :kvec_d(kvec_d_in),
+     phase(phase_in),
+     amplitude(amplitude_in)
 {
-	this->rho_basis_ = rho_basis_in;
-	this->dynamic_mode = true;
-	this->fixed_mode = false;
+    this->rho_basis_ = rho_basis_in;
+    this->dynamic_mode = true;
+    this->fixed_mode = false;
 }
 
 
 void Pot_Cosikr::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix &v_eff)
 {
-	ModuleBase::TITLE("Pot_Cosikr", "cal_v_eff");
-	ModuleBase::timer::start("Pot_Cosikr", "cal_veff");
-	assert(v_eff.nr == this->phase.size());
-	assert(v_eff.nr == this->amplitude.size());
-	int ir = 0;
-	for (int ix = 0; ix < this->rho_basis_->nx; ++ix)
-	{
-		const double phase_x = this->kvec_d.x * ix / this->rho_basis_->nx;
-		for (int iy = 0; iy < this->rho_basis_->ny; ++iy)
-		{
-			const double phase_xy = phase_x + this->kvec_d.y * iy / this->rho_basis_->ny;
-			for (int iz = this->rho_basis_->startz_current; iz < this->rho_basis_->startz_current + this->rho_basis_->nplane; ++iz)
-			{
-				const double phase_xyz = phase_xy + this->kvec_d.z * iz / this->rho_basis_->nz;
-				for(int is=0; is<v_eff.nr; ++is)
-					v_eff(is,ir) += this->amplitude[is] * std::cos((phase_xyz + this->phase[is]) * ModuleBase::TWO_PI);
-				++ir;
-			}
-		}
-	}
-	ModuleBase::timer::end("Pot_Cosikr", "cal_veff");
+    ModuleBase::TITLE("Pot_Cosikr", "cal_v_eff");
+    ModuleBase::timer::start("Pot_Cosikr", "cal_veff");
+    assert(v_eff.nr == this->phase.size());
+    assert(v_eff.nr == this->amplitude.size());
+    int ir = 0;
+    for (int ix = 0; ix < this->rho_basis_->nx; ++ix)
+    {
+        const double phase_x = this->kvec_d.x * ix / this->rho_basis_->nx;
+        for (int iy = 0; iy < this->rho_basis_->ny; ++iy)
+        {
+            const double phase_xy = phase_x + this->kvec_d.y * iy / this->rho_basis_->ny;
+            for (int iz = this->rho_basis_->startz_current; iz < this->rho_basis_->startz_current + this->rho_basis_->nplane; ++iz)
+            {
+                const double phase_xyz = phase_xy + this->kvec_d.z * iz / this->rho_basis_->nz;
+                for(int is=0; is<v_eff.nr; ++is)
+                    v_eff(is,ir) += this->amplitude[is] * std::cos((phase_xyz + this->phase[is]) * ModuleBase::TWO_PI);
+                ++ir;
+            }
+        }
+    }
+    ModuleBase::timer::end("Pot_Cosikr", "cal_veff");
 }
 
 }
\ No newline at end of file
diff --git a/source/source_estate/module_pot/pot_cosikr.h b/source/source_estate/module_pot/pot_cosikr.h
index 1cdbd72c35e..0465a443c7d 100644
--- a/source/source_estate/module_pot/pot_cosikr.h
+++ b/source/source_estate/module_pot/pot_cosikr.h
@@ -17,18 +17,18 @@ namespace elecstate
 class Pot_Cosikr : public PotBase
 {
   public:
-	Pot_Cosikr(
-		const ModulePW::PW_Basis* rho_basis_in,
-		const ModuleBase::Vector3<double> &kvec_d_in,
-		const std::vector<double> &phase_in,
-		const std::vector<double> &amplitude_in);
+    Pot_Cosikr(
+        const ModulePW::PW_Basis* rho_basis_in,
+        const ModuleBase::Vector3<double> &kvec_d_in,
+        const std::vector<double> &phase_in,
+        const std::vector<double> &amplitude_in);
 
-	void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix &v_eff) override;
+    void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix &v_eff) override;
 
   private:
-	const ModuleBase::Vector3<double> kvec_d;
-	const std::vector<double> phase;
-	const std::vector<double> amplitude;
+    const ModuleBase::Vector3<double> kvec_d;
+    const std::vector<double> phase;
+    const std::vector<double> amplitude;
 };
 
 }
diff --git a/source/source_estate/update_pot.cpp b/source/source_estate/update_pot.cpp
index 743b9d3f3bc..08fea3c3b89 100644
--- a/source/source_estate/update_pot.cpp
+++ b/source/source_estate/update_pot.cpp
@@ -2,8 +2,8 @@
 #include "source_cell/cal_ux.h"
 
 void elecstate::update_pot(UnitCell& ucell, // unitcell 
-		elecstate::ElecState* &pelec, // pointer of electrons
-		const Charge &chr,
+        elecstate::ElecState* &pelec, // pointer of electrons
+        const Charge &chr,
         const bool conv_esolver
          ) // charge density
 {
diff --git a/source/source_estate/update_pot.h b/source/source_estate/update_pot.h
index cce4c42428f..4b907bda8d0 100644
--- a/source/source_estate/update_pot.h
+++ b/source/source_estate/update_pot.h
@@ -8,8 +8,8 @@ namespace elecstate
 {
 
 void update_pot(UnitCell& ucell, // unitcell 
-		elecstate::ElecState* &pelec, // pointer of electrons
-		const Charge &chr,
+        elecstate::ElecState* &pelec, // pointer of electrons
+        const Charge &chr,
         const bool conv_esolver); // charge density
 }
 
diff --git a/source/source_hamilt/hamilt.h b/source/source_hamilt/hamilt.h
index 3d554c0fe6b..0ba249553c3 100644
--- a/source/source_hamilt/hamilt.h
+++ b/source/source_hamilt/hamilt.h
@@ -31,13 +31,13 @@ class Hamilt : public HamiltBase
     void* get_ops() override { return static_cast<void*>(ops); }
 
     /// core function: for solving eigenvalues of Hamiltonian with iterative method
-	virtual void hPsi(
-			const T* psi_in, 
-			T* hpsi, 
-			const size_t size) const
-	{
-		return;
-	}
+    virtual void hPsi(
+            const T* psi_in, 
+            T* hpsi, 
+            const size_t size) const
+    {
+        return;
+    }
 
     virtual void sPsi(const T* psi_in, // psi
                       T* spsi,         // spsi
@@ -49,14 +49,14 @@ class Hamilt : public HamiltBase
         syncmem_op()(spsi, psi_in, static_cast<size_t>(nbands * nrow));
     }
 
-	/// core function: return H(k) and S(k) matrixs for direct solving eigenvalues.
-	virtual void matrix(
-			MatrixBlock<std::complex<double>> &hk_in, 
-			MatrixBlock<std::complex<double>> &sk_in){return;}
+    /// core function: return H(k) and S(k) matrixs for direct solving eigenvalues.
+    virtual void matrix(
+            MatrixBlock<std::complex<double>> &hk_in, 
+            MatrixBlock<std::complex<double>> &sk_in){return;}
 
-	virtual void matrix(
-			MatrixBlock<double> &hk_in, 
-			MatrixBlock<double> &sk_in){return;}
+    virtual void matrix(
+            MatrixBlock<double> &hk_in, 
+            MatrixBlock<double> &sk_in){return;}
 
     virtual std::vector<T> matrix() { return std::vector<T>(); }
 
diff --git a/source/source_hamilt/module_ewald/h_ewald_pw.cpp b/source/source_hamilt/module_ewald/h_ewald_pw.cpp
index 459b77b2185..2511fe65170 100644
--- a/source/source_hamilt/module_ewald/h_ewald_pw.cpp
+++ b/source/source_hamilt/module_ewald/h_ewald_pw.cpp
@@ -79,7 +79,7 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
         ModuleBase::GlobalFunc::OUT(output_stream,"Total ionic charge",charge);
     }
 
-	// (2) calculate the converged value: alpha
+    // (2) calculate the converged value: alpha
     H_Ewald_pw::alpha = 2.90;
     do
     {
@@ -112,17 +112,17 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
         ewaldg = 0.0;
     }
 
-	// in plane wave basis, only use k=0 point is not 
-	// called "gamma_only", only if the wave functions
-	// are stored as double type, the gamma_only = true. 
-	// I don't know why "gamma_only" in plane wave 
-	// makes the fact below is 2, that's a little complicated
-	// to understand. I think that may because only half
-	// the G vectors are used. Unfortunately implement the 
-	// function hasn't in my plan list yet.
-	//
-	// but that's not the term "gamma_only" I want to use in LCAO,  
-	fact = 1.0;
+    // in plane wave basis, only use k=0 point is not 
+    // called "gamma_only", only if the wave functions
+    // are stored as double type, the gamma_only = true. 
+    // I don't know why "gamma_only" in plane wave 
+    // makes the fact below is 2, that's a little complicated
+    // to understand. I think that may because only half
+    // the G vectors are used. Unfortunately implement the 
+    // function hasn't in my plan list yet.
+    //
+    // but that's not the term "gamma_only" I want to use in LCAO,  
+    fact = 1.0;
 
     //output_stream << "\n pwb.gstart = " << pwb.gstart << std::endl;
     const int ig0 = rho_basis->ig_gge0;
@@ -148,14 +148,14 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
 //	std::cout << "\n ewaldg = " << ewaldg;
 
     //  Here add the other constant term
-	if (rho_basis->ig_gge0 >= 0)
-	{
-    	for (int it = 0; it < cell.ntype;it++)
-    	{
+    if (rho_basis->ig_gge0 >= 0)
+    {
+        for (int it = 0; it < cell.ntype;it++)
+        {
             {
                 ewaldg = ewaldg - cell.atoms[it].na * cell.atoms[it].ncpp.zv * cell.atoms[it].ncpp.zv * sqrt(8.0 / ModuleBase::TWO_PI * alpha);
             }
-		}
+        }
     }//mohan modify 2007-11-7, 2010-07-26
 
     // R-space sum here (only done for the processor that contains G=0)
@@ -201,7 +201,7 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
     {
         it1 = cell.iat2it[na1];
         ia1 = cell.iat2ia[na1];
-	
+    
         for(int na2=0; na2<cell.nat; na2++)
         {
             it2 = cell.iat2it[na2];
@@ -283,7 +283,7 @@ double H_Ewald_pw::compute_ewald(const UnitCell& cell,
 
     ewalds = 0.50 * ModuleBase::e2 * (ewaldg + ewaldr);
 
-	// mohan fix bug 2010-07-26
+    // mohan fix bug 2010-07-26
     Parallel_Reduce::reduce_pool(ewalds);
 
     if (test_energy>1)
@@ -425,35 +425,35 @@ void H_Ewald_pw::rgen(
         ModuleBase::heapsort(nrm, r2, irr);
     }
 
-	// mohan fix bug 2011-06-07
-	for(int i=0; i<nrm; i++)
-	{
-		back:
-		const int index = irr[i];
-		// large index before 'i' should be eliminated.
-		// according to change elements again and again.
-		if( index < i )
-		{
-			double swap_x = r[index].x;	
-			double swap_y = r[index].y;	
-			double swap_z = r[index].z;
-			
-			r[index].x = r[ irr[index] ].x;	
-			r[index].y = r[ irr[index] ].y;			
-			r[index].z = r[ irr[index] ].z;			
-				
-			r[ irr[index] ].x = swap_x;
-			r[ irr[index] ].y = swap_y;
-			r[ irr[index] ].z = swap_z;
-
-
-			const int iswap = irr[i];
-			irr[i] = irr[index];
-			irr[index] = iswap;
-
-			goto back;
-		}	
-	}
+    // mohan fix bug 2011-06-07
+    for(int i=0; i<nrm; i++)
+    {
+        back:
+        const int index = irr[i];
+        // large index before 'i' should be eliminated.
+        // according to change elements again and again.
+        if( index < i )
+        {
+            double swap_x = r[index].x;	
+            double swap_y = r[index].y;	
+            double swap_z = r[index].z;
+            
+            r[index].x = r[ irr[index] ].x;	
+            r[index].y = r[ irr[index] ].y;			
+            r[index].z = r[ irr[index] ].z;			
+                
+            r[ irr[index] ].x = swap_x;
+            r[ irr[index] ].y = swap_y;
+            r[ irr[index] ].z = swap_z;
+
+
+            const int iswap = irr[i];
+            irr[i] = irr[index];
+            irr[index] = iswap;
+
+            goto back;
+        }	
+    }
 
     return;
 } //end subroutine rgen
diff --git a/source/source_hamilt/module_ewald/h_ewald_pw.h b/source/source_hamilt/module_ewald/h_ewald_pw.h
index 2b942c4f5e2..64f8de415b7 100644
--- a/source/source_hamilt/module_ewald/h_ewald_pw.h
+++ b/source/source_hamilt/module_ewald/h_ewald_pw.h
@@ -35,8 +35,8 @@ class H_Ewald_pw
         int test_energy
     );
 
-	// the coefficient of ewald method
-	static double alpha;
+    // the coefficient of ewald method
+    static double alpha;
     static int mxr;
 
 };
diff --git a/source/source_hamilt/module_gint/gint_info.cpp b/source/source_hamilt/module_gint/gint_info.cpp
index e0940230e1a..98e26208289 100644
--- a/source/source_hamilt/module_gint/gint_info.cpp
+++ b/source/source_hamilt/module_gint/gint_info.cpp
@@ -92,8 +92,8 @@ void GintInfo::init_atoms_(int ntype, const Atom* atoms, const Numerical_Orbital
         {
             Vec3d fraction;
             fraction.x = atom.taud[j].x * unitcell_info_->get_nbx();
-			fraction.y = atom.taud[j].y * unitcell_info_->get_nby();
-			fraction.z = atom.taud[j].z * unitcell_info_->get_nbz();
+            fraction.y = atom.taud[j].y * unitcell_info_->get_nby();
+            fraction.z = atom.taud[j].z * unitcell_info_->get_nbz();
             const Vec3i atom_bgrid_idx(static_cast<int>(fraction.x),
                                        static_cast<int>(fraction.y),
                                        static_cast<int>(fraction.z));
diff --git a/source/source_hamilt/module_gint/phi_operator.hpp b/source/source_hamilt/module_gint/phi_operator.hpp
index 071a775d8ee..427bdf71141 100644
--- a/source/source_hamilt/module_gint/phi_operator.hpp
+++ b/source/source_hamilt/module_gint/phi_operator.hpp
@@ -196,9 +196,9 @@ void PhiOperator::phi_mul_phi(
             constexpr Tin alpha=1, beta=1;
             BlasConnector::gemm(
                 'T', 'N', n_i, n_j, len,
-		        alpha, phi_i + start_idx * cols_ + atoms_startidx_[i], cols_,
+                alpha, phi_i + start_idx * cols_ + atoms_startidx_[i], cols_,
                        phi_j + start_idx * cols_ + atoms_startidx_[j], cols_,
-		        beta, tmp_hr.data(), n_j,
+                beta, tmp_hr.data(), n_j,
                 base_device::AbacusDevice_t::CpuDevice);
 
             result->add_array_ts(tmp_hr.data());
diff --git a/source/source_hamilt/module_hcontainer/output_hcontainer.h b/source/source_hamilt/module_hcontainer/output_hcontainer.h
index f8ba6b85273..2c895ccd9d6 100644
--- a/source/source_hamilt/module_hcontainer/output_hcontainer.h
+++ b/source/source_hamilt/module_hcontainer/output_hcontainer.h
@@ -14,9 +14,9 @@ class Output_HContainer
 {
   public:
     Output_HContainer(hamilt::HContainer<T>* hcontainer, 
-		      std::ostream& ofs, 
-		      double sparse_threshold = -1, 
-		      int precision = -1);
+              std::ostream& ofs, 
+              double sparse_threshold = -1, 
+              int precision = -1);
 
     // write the matrices of all R vectors to the output stream
     void write(bool write_empty = false);
diff --git a/source/source_hamilt/module_surchem/h_corr_pw.cpp b/source/source_hamilt/module_surchem/h_corr_pw.cpp
index fa175aa36e2..9cdb503fa42 100644
--- a/source/source_hamilt/module_surchem/h_corr_pw.cpp
+++ b/source/source_hamilt/module_surchem/h_corr_pw.cpp
@@ -21,18 +21,18 @@ void surchem::v_correction(const UnitCell& cell,
     assert(rho_basis->nrxx>0);
    
     double* porter = new double[rho_basis->nrxx];
-	for (int i = 0; i < rho_basis->nrxx; i++)
-	{
-		porter[i] = 0.0;
-	}
+    for (int i = 0; i < rho_basis->nrxx; i++)
+    {
+        porter[i] = 0.0;
+    }
     const int nspin0 = (nspin == 2) ? 2 : 1;
-	for (int is = 0; is < nspin0; is++)
-	{
-		for (int ir = 0; ir < rho_basis->nrxx; ir++)
-		{
-			porter[ir] += rho[is][ir];
-		}
-	}
+    for (int is = 0; is < nspin0; is++)
+    {
+        for (int ir = 0; ir < rho_basis->nrxx; ir++)
+        {
+            porter[ir] += rho[is][ir];
+        }
+    }
 
     std::complex<double>* porter_g = new std::complex<double>[rho_basis->npw];
     ModuleBase::GlobalFunc::ZEROS(porter_g, rho_basis->npw);
diff --git a/source/source_hamilt/module_surchem/sol_force.cpp b/source/source_hamilt/module_surchem/sol_force.cpp
index 48f36309ad2..bd133594899 100644
--- a/source/source_hamilt/module_surchem/sol_force.cpp
+++ b/source/source_hamilt/module_surchem/sol_force.cpp
@@ -83,9 +83,9 @@ void surchem::force_cor_two(const UnitCell& cell,
     ModuleBase::GlobalFunc::ZEROS(Vcav_g, rho_basis->npw);
     ModuleBase::GlobalFunc::ZEROS(Vel_g, rho_basis->npw);
     for(int is=0; is<nspin; is++)
-	{
-		for (int ir=0; ir<rho_basis->nrxx; ir++)
-		{
+    {
+        for (int ir=0; ir<rho_basis->nrxx; ir++)
+        {
             Vcav_sum[ir] += this->Vcav(is, ir);
         }
     }
@@ -159,7 +159,7 @@ void surchem::cal_force_sol(const UnitCell& cell,
     ModuleBase::timer::start("surchem", "cal_force_sol");
 
     int nat = cell.nat;
-	ModuleBase::matrix force1(nat, 3);
+    ModuleBase::matrix force1(nat, 3);
     ModuleBase::matrix force2(nat, 3);
     
     force_cor_one(cell, rho_basis, vloc, force1);
@@ -167,15 +167,15 @@ void surchem::cal_force_sol(const UnitCell& cell,
     
     int iat = 0;
     for (int it = 0;it < cell.ntype;it++)
-	{
-		for (int ia = 0;ia < cell.atoms[it].na;ia++)
-		{
+    {
+        for (int ia = 0;ia < cell.atoms[it].na;ia++)
+        {
             for(int ipol = 0; ipol < 3; ipol++)
             {
                 forcesol(iat, ipol) = 0.5*force1(iat, ipol) + force2 (iat, ipol);
             }
-				
-		    ++iat;
+                
+            ++iat;
         }
     }
     
diff --git a/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu b/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
index 6ee81727c4e..687f5d4f795 100644
--- a/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
+++ b/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
@@ -13,7 +13,7 @@ __global__ void xc_functional_grad_wfc(
     const int pol,
     const int npw,
     const int npwx,
-	const T tpiba,
+    const T tpiba,
     const T* gcar,
     const T* kvec_c,
     const thrust::complex<T>* rhog,
@@ -21,12 +21,12 @@ __global__ void xc_functional_grad_wfc(
 {
     int idx = threadIdx.x + blockIdx.x * blockDim.x;
     if (idx >= npw) { return; }
-	// the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
-	// double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
+    // the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
+    // double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
     T kplusg = (gcar[(ik * npwx + idx) * 3 + pol] +
                    kvec_c[ik * 3 + pol]) * tpiba;
-	// calculate the charge density gradient in reciprocal space.
-	porter[idx] = thrust::complex<T>(0.0, kplusg) * rhog[idx];
+    // calculate the charge density gradient in reciprocal space.
+    porter[idx] = thrust::complex<T>(0.0, kplusg) * rhog[idx];
 }
 
 template <typename T>
@@ -47,7 +47,7 @@ void xc_functional_grad_wfc_op<T, Device>::operator()(
     const int& pol,
     const int& npw,
     const int& npwx,
-	const Real& tpiba,
+    const Real& tpiba,
     const Real * gcar,
     const Real * kvec_c,
     const T * rhog,
diff --git a/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu b/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
index 0e739276622..bce87f57d1b 100644
--- a/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
+++ b/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
@@ -14,7 +14,7 @@ __global__ void xc_functional_grad_wfc(
     const int pol,
     const int npw,
     const int npwx,
-	const T tpiba,
+    const T tpiba,
     const T* gcar,
     const T* kvec_c,
     const thrust::complex<T>* rhog,
@@ -22,12 +22,12 @@ __global__ void xc_functional_grad_wfc(
 {
     int idx = threadIdx.x + blockIdx.x * blockDim.x;
     if (idx >= npw) { return; }
-	// the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
-	// double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
+    // the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
+    // double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
     T kplusg = (gcar[(ik * npwx + idx) * 3 + pol] +
                    kvec_c[ik * 3 + pol]) * tpiba;
-	// calculate the charge density gradient in reciprocal space.
-	porter[idx] = thrust::complex<T>(0.0, kplusg) * rhog[idx];
+    // calculate the charge density gradient in reciprocal space.
+    porter[idx] = thrust::complex<T>(0.0, kplusg) * rhog[idx];
 }
 
 template <typename T>
@@ -48,7 +48,7 @@ void xc_functional_grad_wfc_op<T, Device>::operator()(
     const int& pol,
     const int& npw,
     const int& npwx,
-	const Real& tpiba,
+    const Real& tpiba,
     const Real * gcar,
     const Real * kvec_c,
     const T * rhog,
diff --git a/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp b/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp
index 6095f45109f..ec67012675d 100644
--- a/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp
+++ b/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp
@@ -8,7 +8,7 @@ void xc_functional_grad_wfc_op<T, Device>::operator()(
     const int& pol,
     const int& npw,
     const int& npwx,
-	const Real& tpiba,
+    const Real& tpiba,
     const Real * gcar,
     const Real * kvec_c,
     const T * rhog,
@@ -18,14 +18,14 @@ void xc_functional_grad_wfc_op<T, Device>::operator()(
 #pragma omp parallel for schedule(static, 1024)
 #endif
     for(int ig = 0; ig < npw; ig++) {
-		// the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
-		// double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
+        // the formula is : rho(r)^prime = \int iG * rho(G)e^{iGr} dG
+        // double kplusg = wfc_basis->getgpluskcar(ik,ig)[ipol] * tpiba;
         Real kplusg = (gcar[(ik * npwx + ig) * 3 + pol] +
                        kvec_c[ik * 3 + pol]) * tpiba;
                        
-		// calculate the charge density gradient in reciprocal space.
-		porter[ig] = T(0.0, kplusg) * rhog[ig];
-	}
+        // calculate the charge density gradient in reciprocal space.
+        porter[ig] = T(0.0, kplusg) * rhog[ig];
+    }
 }
 
 template <typename T, typename Device>
@@ -40,7 +40,7 @@ void xc_functional_grad_wfc_op<T, Device>::operator()(
 #endif
     for (int ir = 0; ir < nrxx; ++ir) {
         grad[ipol * nrxx + ir] = porter[ir];
-	}
+    }
 }
 
 template struct xc_functional_grad_wfc_op<std::complex<float>, base_device::DEVICE_CPU>;
diff --git a/source/source_hamilt/module_xc/libxc_mgga_wrap.cpp b/source/source_hamilt/module_xc/libxc_mgga_wrap.cpp
index 6ebbd28d235..3fd7f34b53c 100644
--- a/source/source_hamilt/module_xc/libxc_mgga_wrap.cpp
+++ b/source/source_hamilt/module_xc/libxc_mgga_wrap.cpp
@@ -140,7 +140,7 @@ void XC_Functional_Libxc::tau_xc_spin(
             std::array<double, 3> v2xc = {0.0, 0.0, 0.0};
             // call Libxc function: xc_mgga_exc_vxc
             xc_mgga_exc_vxc(&func, 1, rho.data(), grho.data(), lapl.data(), tau.data(), &s, 
-			    v1xc.data(), v2xc.data(), vlapl_out.data(), v3xc.data());
+                v1xc.data(), v2xc.data(), vlapl_out.data(), v3xc.data());
 
 #ifdef __EXX
             if (func.info->number == XC_MGGA_X_SCAN && XC_Functional::get_func_type() == 5)
diff --git a/source/source_hamilt/module_xc/xc_gga_corr.cpp b/source/source_hamilt/module_xc/xc_gga_corr.cpp
index b22f31ef64a..c34f0e11be0 100644
--- a/source/source_hamilt/module_xc/xc_gga_corr.cpp
+++ b/source/source_hamilt/module_xc/xc_gga_corr.cpp
@@ -237,9 +237,9 @@ void XC_Functional::perdew86_spin(
 
     //SdG: in the original paper 1.745*0.11=0.19195 is used
     double dd = pow((2.0) , third) * sqrt(pow(((1.0 + zeta) * 0.50) , (5.0 / 3.0)) 
-		     + pow(((1.0 - zeta) * 0.50) , (5.0 / 3.0)));
+             + pow(((1.0 - zeta) * 0.50) , (5.0 / 3.0)));
     double ddd = pow((2.0) , (- 4.0 / 3.0)) * 5.0 * (pow(((1.0 + zeta) * 0.50) , (2.0 / 3.0)) 
-		    - pow(((1.0 - zeta) * 0.50) , (2.0 / 3.0))) / (3.0 * dd);
+            - pow(((1.0 - zeta) * 0.50) , (2.0 / 3.0))) / (3.0 * dd);
     double ephi = exp(- phi);
     sc = grho / rho43 * cn * ephi / dd;
     v1cup = sc * ((1.0 + phi) * dcn / cn - ((4.0 / 3.0) -
@@ -401,9 +401,9 @@ void XC_Functional::pbec_spin(
     double dh0up = be[iflag] * t * t * fz3 / s1 * (- 7.0 / 3.0 * xy - qy * (af * bfup / be[iflag] - 7.0 / 3.0));
     double dh0dw = be[iflag] * t * t * fz3 / s1 * (- 7.0 / 3.0 * xy - qy * (af * bfdw / be[iflag] - 7.0 / 3.0));
     double dh0zup = (3.0 * h0 / fz - be[iflag] * t * t * fz2 
-		    / s1 * (2.0 * xy - qy * (3.0 * af * expe * ec / fz3 / be[iflag] + 2.0))) * dfz * (1.0 - zeta);
+            / s1 * (2.0 * xy - qy * (3.0 * af * expe * ec / fz3 / be[iflag] + 2.0))) * dfz * (1.0 - zeta);
     double dh0zdw = - (3.0 * h0 / fz - be[iflag] * t * t * fz2 
-		    / s1 * (2.0 * xy - qy * (3.0 * af * expe * ec / fz3 / be[iflag] + 2.0))) * dfz * (1.0 + zeta);
+            / s1 * (2.0 * xy - qy * (3.0 * af * expe * ec / fz3 / be[iflag] + 2.0))) * dfz * (1.0 + zeta);
     double ddh0 = be[iflag] * fz / (2.0 * ks * ks * rho) * (xy - qy) / s1;
     sc = rho * h0;
     v1cup = h0 + dh0up + dh0zup;
diff --git a/source/source_hamilt/operator.cpp b/source/source_hamilt/operator.cpp
index dba9367f055..36bc9c804cf 100644
--- a/source/source_hamilt/operator.cpp
+++ b/source/source_hamilt/operator.cpp
@@ -80,21 +80,21 @@ typename Operator<T, Device>::hpsi_info Operator<T, Device>::hPsi(hpsi_info& inp
                                         psi_input->get_nbasis(),
                                         true);
 
-		switch (op->get_act_type())
-		{
-			case 2:
-				op->act(psi_wrapper, *this->hpsi, nbands);
-				break;
-			default:
-				op->act(nbands,
-						psi_input->get_nbasis(),
-						psi_input->get_npol(),
-						tmpsi_in,
-						this->hpsi->get_pointer(),
-						psi_input->get_current_nbas(),
-						is_first_node);
-				break;
-		}
+        switch (op->get_act_type())
+        {
+            case 2:
+                op->act(psi_wrapper, *this->hpsi, nbands);
+                break;
+            default:
+                op->act(nbands,
+                        psi_input->get_nbasis(),
+                        psi_input->get_npol(),
+                        tmpsi_in,
+                        this->hpsi->get_pointer(),
+                        psi_input->get_current_nbas(),
+                        is_first_node);
+                break;
+        }
     };
 
     ModuleBase::timer::start("Operator", "hPsi");
diff --git a/source/source_hamilt/operator.h b/source/source_hamilt/operator.h
index 0c27ded35c1..8848fcc7bac 100644
--- a/source/source_hamilt/operator.h
+++ b/source/source_hamilt/operator.h
@@ -100,10 +100,10 @@ class Operator
 
     /// developer-friendly interfaces for act() function
     /// interface type 2: input and change the Psi-type HPsi
-	// virtual void act(const psi::Psi<T, Device>& psi_in, psi::Psi<T, Device>& psi_out) const {};
-	virtual void act(const psi::Psi<T, Device>& psi_in, 
-			psi::Psi<T, Device>& psi_out, 
-			const int nbands) const {};
+    // virtual void act(const psi::Psi<T, Device>& psi_in, psi::Psi<T, Device>& psi_out) const {};
+    virtual void act(const psi::Psi<T, Device>& psi_in, 
+            psi::Psi<T, Device>& psi_out, 
+            const int nbands) const {};
 
     /// interface type 3: return a Psi-type HPsi
     // virtual psi::Psi<T> act(const psi::Psi<T,Device>& psi_in) const { return psi_in; };
diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp
index a11edfd2732..1b316b567e0 100644
--- a/source/source_hsolver/hsolver_pw.cpp
+++ b/source/source_hsolver/hsolver_pw.cpp
@@ -219,8 +219,8 @@ void HSolverPW<T, Device>::solve(HSOperator<T, Device>& op,
         reinterpret_cast<elecstate::ElecStatePW<T, Device>*>(pes)->psiToRho(psi);
     }
 
-	ModuleBase::timer::end("HSolverPW", "solve");
-	return;
+    ModuleBase::timer::end("HSolverPW", "solve");
+    return;
 }
 
 template <typename T, typename Device>
diff --git a/source/source_hsolver/module_genelpa/pblas.h b/source/source_hsolver/module_genelpa/pblas.h
index 51ac6f3671c..8acc1a3912d 100644
--- a/source/source_hsolver/module_genelpa/pblas.h
+++ b/source/source_hsolver/module_genelpa/pblas.h
@@ -1,12 +1,12 @@
 #pragma once
 void pddot_(int* n, double* dot, double* x, int* ix, int* jx, int* descx, int* incx,
-								 double* y, int* iy, int* jy, int* descy, int* incy);
-								 
+                                 double* y, int* iy, int* jy, int* descy, int* incy);
+                                 
 void pzdotc_(int* n, double _Complex* dot, double _Complex* x, int* ix, int* jx, int* descx, int* incx,
-								 double _Complex* y, int* iy, int* jy, int* descy, int* incy);
+                                 double _Complex* y, int* iy, int* jy, int* descy, int* incy);
 void pdsymv_(char* uplo, int* n, 
-			 double* alpha, double* a, int* ia, int* ja, int* desca,
-						    double* x, int* ix, int* jx, int* descx, int* incx,
+             double* alpha, double* a, int* ia, int* ja, int* desca,
+                            double* x, int* ix, int* jx, int* descx, int* incx,
              double* beta,  double* y, int* iy, int* jy, int* descy, int* incy);
 void pdtran_(int* m , int* n ,
              double* alpha , double* a , int* ia , int* ja , int* desca ,
@@ -18,7 +18,7 @@ void pdgemm_(char* transa , char* transb , int* m , int* n , int* k ,
              double* beta ,  double* c , int* ic , int* jc , int* descc );
 void pzgemm_(char* transa , char* transb , int* m , int* n , int* k ,
              double _Complex* alpha , double _Complex* a , int* ia , int* ja , int* desca ,
-									  double _Complex* b , int* ib , int* jb , int* descb ,
+                                      double _Complex* b , int* ib , int* jb , int* descb ,
              double _Complex* beta ,  double _Complex* c , int* ic , int* jc , int* descc );
 void pdsymm_(char* side , char* uplo , int* m , int* n ,
              double* alpha , double* a , int* ia , int* ja , int* desca ,
@@ -26,15 +26,15 @@ void pdsymm_(char* side , char* uplo , int* m , int* n ,
              double* beta ,  double* c , int* ic , int* jc , int* descc );
 void pzsymm_(char* side , char* uplo , int* m , int* n ,
              double _Complex* alpha , double _Complex* a , int* ia , int* ja , int* desca ,
-									  double _Complex* b , int* ib , int* jb , int* descb ,
+                                      double _Complex* b , int* ib , int* jb , int* descb ,
              double _Complex* beta ,  double _Complex* c , int* ic , int* jc , int* descc );
 void pzhemm_(char* side , char* uplo , int* m , int* n ,
              double _Complex* alpha , double _Complex* a , int* ia , int* ja , int* desca ,
-									  double _Complex* b , int* ib , int* jb , int* descb ,
+                                      double _Complex* b , int* ib , int* jb , int* descb ,
              double _Complex* beta ,  double _Complex* c , int* ic , int* jc , int* descc );
 void pdtrmm_(char* side , char* uplo , char* transa , char* diag , int* m , int* n ,
              double* alpha , double* a , int* ia , int* ja , int* desca ,
                              double* b , int* ib , int* jb , int* descb );
 void pztrmm_(char* side , char* uplo , char* transa , char* diag , int* m , int* n ,
              double _Complex* alpha ,  double _Complex* a , int* ia , int* ja , int* desca ,
-									   double _Complex* b , int* ib , int* jb , int* descb );
+                                       double _Complex* b , int* ib , int* jb , int* descb );
diff --git a/source/source_hsolver/module_genelpa/scalapack.h b/source/source_hsolver/module_genelpa/scalapack.h
index 39e18358e37..6e5db653286 100644
--- a/source/source_hsolver/module_genelpa/scalapack.h
+++ b/source/source_hsolver/module_genelpa/scalapack.h
@@ -7,6 +7,6 @@ void pzpotrf_(const char *UPLO, const int *N, double _Complex *A, const int *IA,
 void pdsyev_(const char *JOBZ, const char *UPLO, int *N, double *A, int *IA, int *JA, int *DESCA, 
              double *W, double *Z, int *IZ, int *JZ, int *DESCZ, double *WORK, int *LWORK, int *INFO);                          
 void pdgemr2d_(int *M, int *N, double *A, int *IA, int *JA, int *DESCA, 
-			   double *B, int *IB, int *JB, int *DESCB, int *ICTXT);			   
+               double *B, int *IB, int *JB, int *DESCB, int *ICTXT);			   
 void pzgemr2d_(int *M, int *N, double _Complex *A, int *IA, int *JA, int *DESCA, 
-			   double _Complex *B, int *IB, int *JB, int *DESCB, int *ICTXT);
+               double _Complex *B, int *IB, int *JB, int *DESCB, int *ICTXT);
diff --git a/source/source_io/module_bessel/bessel_basis.h b/source/source_io/module_bessel/bessel_basis.h
index d46d7390fbd..8254d3ccaf7 100644
--- a/source/source_io/module_bessel/bessel_basis.h
+++ b/source/source_io/module_bessel/bessel_basis.h
@@ -17,173 +17,173 @@
 class Bessel_Basis
 {
 public:
-	Bessel_Basis();
-	~Bessel_Basis();
-
-	/// @brief Initialization of Bessel function related matrices.
-	/// @details Used for a specific group of C4 coefficients. 2021-01-04, mohan added a new input parameter lmax_in, if we only generate numerical atomic orbitals based on spherical Bessel functions, lmax_in = ucell.lmax. However, if we want to generate Spherical Bessel functions (SBF) for descriptor, then the lmax_in is controlled by user.
-	/// @note This function is called in source_io/numerical_basis.cpp and source_io/numerical_descriptor.cpp
-	/// @param start_from_file whether read C4 coefficients stored in external files
-	/// @param ecutwfc cutoff for numerical atomic orbitals
-	/// @param ntype atom types
-	/// @param lmax_in maximal angular momentum for numerical orbitals
-	/// @param smooth whether smooth SBFs when perform integration to calculate value of matrix element of TableOne. For details, see J. Phys.: Condens. Matter 22 (2010) 445501
-	/// @param sigma stddev of Gaussian function for smoothing SBFs
-	/// @param rcut_in cutoff radius for SBFs
-	/// @param tol_in accurancy control for SBFs
-	/// @param dk kspace grid
-	/// @param dr realspace grid
-	/// @param ucell UnitCell class object, ucell.nmax will be used in this function
-	void init( 
-		const bool start_from_file,
-		const double &ecutwfc,
-		const int &ntype,
-		const int &lmax_in,
-		const bool &smooth,
-		const double &sigma,
-		const double &rcut_in,
-		const double &tol_in,
-		const UnitCell& ucell,
-		const double &dk = 0.01,
-		const double &dr = 0.01
-		);
-	/// @brief return number of SBFs used for one `chi` (see details for more information)
-	/// @details atomic orbital is constructed always with not only one set of SBFs. For different sets, they are marked with different `chi`(s), similar with concept of contracted GTOs. For one `chi`, it is 'q' the summation index, and q is in SBFs like: j_l(q*r), where l is the order of SBF.
-	/// @return number of SBFs
-	const int& get_ecut_number() const { return Ecut_number;}
-
-	/// @brief Cubic spline interpolation for matrix Faln
-	/// @param it atom type index
-	/// @param l angular momentum
-	/// @param ic chi index
-	/// @param gnorm norm of G+k vector
-	/// @return interpolated value
-	double Polynomial_Interpolation(const int &it, const int &l, const int &ic, const double &gnorm)const;
-	/// @brief Cubic spline interpolation for matrix TableOne
-	/// @param l angular momentum
-	/// @param ie q index (see explanation in note of function BesselBasis::get_ecut_number())
-	/// @param gnorm norm of G+k vector
-	/// @return interpolated value
-	double Polynomial_Interpolation2(const int &l, const int &ie, const double &gnorm)const;
-
-	
-	/// @brief  get energy cutoff, which is used to truncate SBF Jlq. 
-	/// @param  
-	/// @return energy cutoff in Ry
-	const double &get_ecut() const {return ecut;}
-	/// @brief cutoff radius of radial SBF Jlq.
-	/// @param  
-	/// @return cutoff radius in a.u.
-	const double &get_rcut() const {return rcut;}
-
-	const double &get_tolerence() const {return tolerence;}
-
-
-	/// @brief check if SBFs are smoothed (mohan add 2009-08-28)
-	/// @attention in this case, the Jlq are not the true Jlq.
-	/// @param  
-	/// @return boolean whether SBFs are smoothed
-	const bool &get_smooth() const {return smooth;}
-	/// @brief get sigma the stddev (standard deviation) used in smooth function (Gaussian function)
-	/// @param  
-	/// @return stddev of smooth function
-	const double &get_sigma() const {return sigma;}
+    Bessel_Basis();
+    ~Bessel_Basis();
+
+    /// @brief Initialization of Bessel function related matrices.
+    /// @details Used for a specific group of C4 coefficients. 2021-01-04, mohan added a new input parameter lmax_in, if we only generate numerical atomic orbitals based on spherical Bessel functions, lmax_in = ucell.lmax. However, if we want to generate Spherical Bessel functions (SBF) for descriptor, then the lmax_in is controlled by user.
+    /// @note This function is called in source_io/numerical_basis.cpp and source_io/numerical_descriptor.cpp
+    /// @param start_from_file whether read C4 coefficients stored in external files
+    /// @param ecutwfc cutoff for numerical atomic orbitals
+    /// @param ntype atom types
+    /// @param lmax_in maximal angular momentum for numerical orbitals
+    /// @param smooth whether smooth SBFs when perform integration to calculate value of matrix element of TableOne. For details, see J. Phys.: Condens. Matter 22 (2010) 445501
+    /// @param sigma stddev of Gaussian function for smoothing SBFs
+    /// @param rcut_in cutoff radius for SBFs
+    /// @param tol_in accurancy control for SBFs
+    /// @param dk kspace grid
+    /// @param dr realspace grid
+    /// @param ucell UnitCell class object, ucell.nmax will be used in this function
+    void init( 
+        const bool start_from_file,
+        const double &ecutwfc,
+        const int &ntype,
+        const int &lmax_in,
+        const bool &smooth,
+        const double &sigma,
+        const double &rcut_in,
+        const double &tol_in,
+        const UnitCell& ucell,
+        const double &dk = 0.01,
+        const double &dr = 0.01
+        );
+    /// @brief return number of SBFs used for one `chi` (see details for more information)
+    /// @details atomic orbital is constructed always with not only one set of SBFs. For different sets, they are marked with different `chi`(s), similar with concept of contracted GTOs. For one `chi`, it is 'q' the summation index, and q is in SBFs like: j_l(q*r), where l is the order of SBF.
+    /// @return number of SBFs
+    const int& get_ecut_number() const { return Ecut_number;}
+
+    /// @brief Cubic spline interpolation for matrix Faln
+    /// @param it atom type index
+    /// @param l angular momentum
+    /// @param ic chi index
+    /// @param gnorm norm of G+k vector
+    /// @return interpolated value
+    double Polynomial_Interpolation(const int &it, const int &l, const int &ic, const double &gnorm)const;
+    /// @brief Cubic spline interpolation for matrix TableOne
+    /// @param l angular momentum
+    /// @param ie q index (see explanation in note of function BesselBasis::get_ecut_number())
+    /// @param gnorm norm of G+k vector
+    /// @return interpolated value
+    double Polynomial_Interpolation2(const int &l, const int &ie, const double &gnorm)const;
+
+    
+    /// @brief  get energy cutoff, which is used to truncate SBF Jlq. 
+    /// @param  
+    /// @return energy cutoff in Ry
+    const double &get_ecut() const {return ecut;}
+    /// @brief cutoff radius of radial SBF Jlq.
+    /// @param  
+    /// @return cutoff radius in a.u.
+    const double &get_rcut() const {return rcut;}
+
+    const double &get_tolerence() const {return tolerence;}
+
+
+    /// @brief check if SBFs are smoothed (mohan add 2009-08-28)
+    /// @attention in this case, the Jlq are not the true Jlq.
+    /// @param  
+    /// @return boolean whether SBFs are smoothed
+    const bool &get_smooth() const {return smooth;}
+    /// @brief get sigma the stddev (standard deviation) used in smooth function (Gaussian function)
+    /// @param  
+    /// @return stddev of smooth function
+    const double &get_sigma() const {return sigma;}
 
 private:
-	/// @brief the most important array to calculate spillage, has dimension (ntype, lmax+1, max_n, nk)
-	ModuleBase::realArray Faln;
-
-	/// @brief Coefficients to be optimized!
-	ModuleBase::realArray C4;
-
-	/// @brief matrix whose elements are int{dr r^2 j_l(qr)*j_l(kr)}, has dimension (lmax+1, nq, nk)
-	ModuleBase::realArray TableOne;
-
-	/// @brief mesh of k vector, k is in j_l(k*r)
-	int kmesh=0;
-	/// @brief grid of k
-	double Dk;
-	/// @brief number of q vector, q is in j_l(q*r)
-	int Ecut_number;
-	/// @brief Cutoff radius (in a.u.) of SBFs, for any SBF j_l(qr), r>=rcut, j_l(q*r) = 0 (if not smoothed)
-	double rcut=0.0;
-	/// @brief energy cutoff for determining kmesh and number of SBFs
-	double ecut=0.0;
-	double tolerence=0.0;
-	/// @brief whether smooth SBFs around cutoff radius, resulting in non-zero values. For importance of smooth of SBFs, see J. Phys.: Condens. Matter 22 (2010) 445501, eqn 6. (mohan add 2009-01-18)
-	bool smooth=false;
-	/// @brief stddev of smooth function (Gaussian function, centered at rcut)
-	double sigma=0.0;
-
-	/// @brief Allocate memory for C4 matrix and initialize all elements to one.
-	/// @param ntype number of atom types
-	/// @param lmax maximal angular momentum of localized orbitals
-	/// @param nmax maximal principal quantum number of localized orbitals
-	/// @param ecut_number number of SBFs
-	void allocate_C4(
-		const int &ntype,
-		const int &lmax, 
-		const int &nmax,
-		const int &ecut_number,
-		const UnitCell& ucell
-		);
-
-	/// @brief Read C4 from external file. Presently an O(N^2) search algorithm is used. A HTML parser is needed in the future to improve performance.
-	/// @param name name of external file where C4-stored file information is contained
-	/// @param ntype number of atom types
-	/// @param ecut energy cutoff
-	/// @param rcut cutoff radius
-	/// @param ecut_number number of SBFs
-	/// @param tolerence accurancy of SBFs, here only used for consistency check
-	void readin_C4(
-		const std::string &name,
-		const int &ntype,
-		const int &ecut,
-		const int &rcut,
-		const int &ecut_number,
-		const double &tolerence,
-		const UnitCell& ucell
-		);
-
-	void init_TableOne();
-
-	/// @brief calculate F_{aln}(it, il, in, ik) = sum_{ie}{C4(it, il, in, ie)*TableOne(il, ie, ik)}, where TableOne is overlap integral between two spherical bessel functions (jle(r) and jlk(r))
-	/// @param ntype number of atomtype
-	/// @param lmax maximal angular momentum
-	/// @param nmax maximal chi
-	/// @param ecut_number number of SBFs
-	void init_Faln(
-		const int &ntype,
-		const int &lmax,
-		const int &nmax,
-		const int &ecut_number,
-		const UnitCell& ucell
-		);
-	
-	/// @brief number of localized wave functions
-	int nwfc=0;
-
-	/// @brief calculate element value of TableOne matrix
-	/// @details (be called in Bessel_Basis::init(), used for outputing overlap Q matrix) initialize the table whose matrix element is the result of integral int{dr r^2 jle(r)*jlk(r)}, TableOne has three subscript (l, ie, ik), the first runs over orbitals' angular momentum and ie, ik run over ecut_number and kmesh SBFs
-	/// @param smooth_in whether jle(r) SBF is smoothed by a Gaussian function
-	/// @param sigma_in stddev for controlling smearing of Gaussian function for smoothing jle(r)
-	/// @param ecutwfc planewave kinetic energy cutoff for controlling kspace sampling
-	/// @param rcut cutoff radius of SBFs
-	/// @param dr realspace grid
-	/// @param dk kspace grid
-	/// @param lmax maximal angular momentum for SBFs
-	/// @param ecut_number number of SBFs
-	/// @param tolerence accurancy of SBFs
-	void init_TableOne(
-		const bool smooth_in,
-		const double &sigma_in,
-		const double &ecut,
-		const double &rcut,
-		const double &dr,
-		const double &dk,
-		const int &lmax,
-		const int &ecut_number,
-		const double &tolerence);
+    /// @brief the most important array to calculate spillage, has dimension (ntype, lmax+1, max_n, nk)
+    ModuleBase::realArray Faln;
+
+    /// @brief Coefficients to be optimized!
+    ModuleBase::realArray C4;
+
+    /// @brief matrix whose elements are int{dr r^2 j_l(qr)*j_l(kr)}, has dimension (lmax+1, nq, nk)
+    ModuleBase::realArray TableOne;
+
+    /// @brief mesh of k vector, k is in j_l(k*r)
+    int kmesh=0;
+    /// @brief grid of k
+    double Dk;
+    /// @brief number of q vector, q is in j_l(q*r)
+    int Ecut_number;
+    /// @brief Cutoff radius (in a.u.) of SBFs, for any SBF j_l(qr), r>=rcut, j_l(q*r) = 0 (if not smoothed)
+    double rcut=0.0;
+    /// @brief energy cutoff for determining kmesh and number of SBFs
+    double ecut=0.0;
+    double tolerence=0.0;
+    /// @brief whether smooth SBFs around cutoff radius, resulting in non-zero values. For importance of smooth of SBFs, see J. Phys.: Condens. Matter 22 (2010) 445501, eqn 6. (mohan add 2009-01-18)
+    bool smooth=false;
+    /// @brief stddev of smooth function (Gaussian function, centered at rcut)
+    double sigma=0.0;
+
+    /// @brief Allocate memory for C4 matrix and initialize all elements to one.
+    /// @param ntype number of atom types
+    /// @param lmax maximal angular momentum of localized orbitals
+    /// @param nmax maximal principal quantum number of localized orbitals
+    /// @param ecut_number number of SBFs
+    void allocate_C4(
+        const int &ntype,
+        const int &lmax, 
+        const int &nmax,
+        const int &ecut_number,
+        const UnitCell& ucell
+        );
+
+    /// @brief Read C4 from external file. Presently an O(N^2) search algorithm is used. A HTML parser is needed in the future to improve performance.
+    /// @param name name of external file where C4-stored file information is contained
+    /// @param ntype number of atom types
+    /// @param ecut energy cutoff
+    /// @param rcut cutoff radius
+    /// @param ecut_number number of SBFs
+    /// @param tolerence accurancy of SBFs, here only used for consistency check
+    void readin_C4(
+        const std::string &name,
+        const int &ntype,
+        const int &ecut,
+        const int &rcut,
+        const int &ecut_number,
+        const double &tolerence,
+        const UnitCell& ucell
+        );
+
+    void init_TableOne();
+
+    /// @brief calculate F_{aln}(it, il, in, ik) = sum_{ie}{C4(it, il, in, ie)*TableOne(il, ie, ik)}, where TableOne is overlap integral between two spherical bessel functions (jle(r) and jlk(r))
+    /// @param ntype number of atomtype
+    /// @param lmax maximal angular momentum
+    /// @param nmax maximal chi
+    /// @param ecut_number number of SBFs
+    void init_Faln(
+        const int &ntype,
+        const int &lmax,
+        const int &nmax,
+        const int &ecut_number,
+        const UnitCell& ucell
+        );
+    
+    /// @brief number of localized wave functions
+    int nwfc=0;
+
+    /// @brief calculate element value of TableOne matrix
+    /// @details (be called in Bessel_Basis::init(), used for outputing overlap Q matrix) initialize the table whose matrix element is the result of integral int{dr r^2 jle(r)*jlk(r)}, TableOne has three subscript (l, ie, ik), the first runs over orbitals' angular momentum and ie, ik run over ecut_number and kmesh SBFs
+    /// @param smooth_in whether jle(r) SBF is smoothed by a Gaussian function
+    /// @param sigma_in stddev for controlling smearing of Gaussian function for smoothing jle(r)
+    /// @param ecutwfc planewave kinetic energy cutoff for controlling kspace sampling
+    /// @param rcut cutoff radius of SBFs
+    /// @param dr realspace grid
+    /// @param dk kspace grid
+    /// @param lmax maximal angular momentum for SBFs
+    /// @param ecut_number number of SBFs
+    /// @param tolerence accurancy of SBFs
+    void init_TableOne(
+        const bool smooth_in,
+        const double &sigma_in,
+        const double &ecut,
+        const double &rcut,
+        const double &dr,
+        const double &dk,
+        const int &lmax,
+        const int &ecut_number,
+        const double &tolerence);
 };
 
 #endif
diff --git a/source/source_io/module_bessel/numerical_descriptor.cpp b/source/source_io/module_bessel/numerical_descriptor.cpp
index f2ca03ec474..379d4384f94 100644
--- a/source/source_io/module_bessel/numerical_descriptor.cpp
+++ b/source/source_io/module_bessel/numerical_descriptor.cpp
@@ -7,70 +7,70 @@
 
 Numerical_Descriptor::Numerical_Descriptor() 
 {
-	this->init_label = false;
-	this->lmax = -1;
-	this->nmax = -1;
+    this->init_label = false;
+    this->lmax = -1;
+    this->nmax = -1;
     this->nlocal = 0;
     this->mu_index = nullptr;
 }
 
 Numerical_Descriptor::~Numerical_Descriptor() 
 {
-	if(init_label==true)
-	{
-		delete[] mu_index;
-	}
-	return;
+    if(init_label==true)
+    {
+        delete[] mu_index;
+    }
+    return;
 }
 
 
 void Numerical_Descriptor::output_descriptor(const UnitCell& ucell, const psi::Psi<std::complex<double>> &psi, const int &lmax_in, const double &rcut_in, const double &tol_in, const int nks_in)
 {
-	ModuleBase::TITLE("Numerical_Descriptor","output_descriptor");
-	ModuleBase::GlobalFunc::NEW_PART("DeepKS descriptor: D_{Inl}");
+    ModuleBase::TITLE("Numerical_Descriptor","output_descriptor");
+    ModuleBase::GlobalFunc::NEW_PART("DeepKS descriptor: D_{Inl}");
 
-	//-----------------------------------
-	// 1. Initialize parameters
-	//-----------------------------------
+    //-----------------------------------
+    // 1. Initialize parameters
+    //-----------------------------------
 
-	//GlobalV::ofs_running << "D_{Inl}_m_m'=sum_{i}<J_Inl_m|Psi_i><Psi_i|J_Inl_m'>" << std::endl;
-	GlobalV::ofs_running << "input lmax = " << lmax_in << std::endl;
-	GlobalV::ofs_running << "input rcut = " << rcut_in << std::endl;
-	GlobalV::ofs_running << "input tolerence = " << tol_in << std::endl;
-	this->lmax = lmax_in;
-	assert(lmax>=0);
+    //GlobalV::ofs_running << "D_{Inl}_m_m'=sum_{i}<J_Inl_m|Psi_i><Psi_i|J_Inl_m'>" << std::endl;
+    GlobalV::ofs_running << "input lmax = " << lmax_in << std::endl;
+    GlobalV::ofs_running << "input rcut = " << rcut_in << std::endl;
+    GlobalV::ofs_running << "input tolerence = " << tol_in << std::endl;
+    this->lmax = lmax_in;
+    assert(lmax>=0);
 
     const int nks = nks_in;
     int ne = 0; 
-	
-	// Peize Lin change 2022.12.15
+    
+    // Peize Lin change 2022.12.15
     // 0 stands for : 'Faln' is not used.
     this->bessel_basis.init(
-		false,
-		std::stod(PARAM.inp.bessel_descriptor_ecut),
-		ucell.ntype,
-		this->lmax,
-		PARAM.inp.bessel_descriptor_smooth,
-		PARAM.inp.bessel_descriptor_sigma,
-		rcut_in,
-		tol_in,
+        false,
+        std::stod(PARAM.inp.bessel_descriptor_ecut),
+        ucell.ntype,
+        this->lmax,
+        PARAM.inp.bessel_descriptor_smooth,
+        PARAM.inp.bessel_descriptor_sigma,
+        rcut_in,
+        tol_in,
         ucell
         );
-	this->nmax = Numerical_Descriptor::bessel_basis.get_ecut_number();
+    this->nmax = Numerical_Descriptor::bessel_basis.get_ecut_number();
     this->init_mu_index(ucell);
     this->init_label = true;
 
-	assert(nmax>0);
+    assert(nmax>0);
 
-	// Currently we are not considering doing DeePKS in PW basis
-	// hence this subroutine is used only for generating projectors and save to jle.orb
-	// As a result, I will return here and the rest of the code is saved for future use
-	return;
+    // Currently we are not considering doing DeePKS in PW basis
+    // hence this subroutine is used only for generating projectors and save to jle.orb
+    // As a result, I will return here and the rest of the code is saved for future use
+    return;
 
 /*
-	//-----------------------------------
-	// 2. Open the file
-	//-----------------------------------
+    //-----------------------------------
+    // 2. Open the file
+    //-----------------------------------
     std::ofstream ofs;
     std::stringstream ss;
     ss << PARAM.inp.spillage_outdir << "/" << "descriptor.dat";
@@ -80,88 +80,88 @@ void Numerical_Descriptor::output_descriptor(const UnitCell& ucell, const psi::P
     }
 
 
-	//-------------------------------------
-	// 3. Initialize overlap_Q1 and Q2 
-	//-------------------------------------
-	// OVERLAP : < J_mu | Psi >
+    //-------------------------------------
+    // 3. Initialize overlap_Q1 and Q2 
+    //-------------------------------------
+    // OVERLAP : < J_mu | Psi >
     ModuleBase::realArray overlap_Q1(nks, PARAM.inp.nbands, this->nlocal );
     ModuleBase::realArray overlap_Q2(nks, PARAM.inp.nbands, this->nlocal );
 
     ModuleBase::GlobalFunc::ZEROS(overlap_Q1.ptr, overlap_Q1.getSize() );
     ModuleBase::GlobalFunc::ZEROS(overlap_Q2.ptr, overlap_Q2.getSize() );
 
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of k points",overlap_Q1.getBound1());
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of bands",overlap_Q1.getBound2());
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of local orbitals",overlap_Q1.getBound3());
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of k points",overlap_Q1.getBound1());
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of bands",overlap_Q1.getBound2());
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of local orbitals",overlap_Q1.getBound3());
 
 
-	//-------------------------------------
-	// 4. Compute overlap_Q1 and Q2 
-	//-------------------------------------
+    //-------------------------------------
+    // 4. Compute overlap_Q1 and Q2 
+    //-------------------------------------
     // nks now is the reduced k-points.
     for (int ik=0; ik<nks; ik++)
     {
         const int npw= p_kv->ngk[ik];
-		GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
-		GlobalV::ofs_running << " Print the overlap matrixs Q and S for this kpoint";
+        GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
+        GlobalV::ofs_running << " Print the overlap matrixs Q and S for this kpoint";
         GlobalV::ofs_running << "\n " << std::setw(8) << "ik" << std::setw(8) << "npw";
         GlobalV::ofs_running << "\n " << std::setw(8) << ik+1 << std::setw(8) << npw << std::endl;
-		GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
+        GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
         // search for all k-points.
-		psi.fix_k(ik);
+        psi.fix_k(ik);
         this->jlq3d_overlap(overlap_Q1, overlap_Q2, ik, ik, npw, psi);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"jlq3d_overlap");
-	}
+    }
 
 #ifdef __MPI
     Parallel_Reduce::reduce_double_pool( overlap_Q1.ptr, overlap_Q1.getSize() );
     Parallel_Reduce::reduce_double_pool( overlap_Q2.ptr, overlap_Q2.getSize() );
 #endif
 
-	// do not need to output <J|psi> here
+    // do not need to output <J|psi> here
     //this->output_overlap_Q( ofs, overlap_Q1, overlap_Q2 );
 
 
-	
-	//-------------------------------------
-	// 5. Generate descriptors for each atom 
-	//-------------------------------------
-	
-	for (int it=0; it<ucell.ntype; it++)
-	{
-		GlobalV::ofs_running << ucell.atoms[it].label << " label" << std::endl;
-		for (int ia=0; ia<ucell.atoms[it].na; ia++)
-		{
-			//--------------------------------------------------
-			// compute the number of descriptors for each atom
-			// this is a fixed number for all of the atoms
-			//--------------------------------------------------
-			int l_mu = mu_index[it](ia, 0, 0, 0); //min mu_index for each atom
-			int r_mu = mu_index[it](ia, lmax, nmax-1, 2*lmax);//max mu_index for each atom
-			const int nd =r_mu - l_mu + 1;
-			
-			GlobalV::ofs_running << " atom_index: " << ia+1 << " dimension of descritpor: " << nd << std::endl;
-
-			double* d = new double[nd]; //descriptor for each atom
-				
-			// (it, ia) we know the index 'I' for descriptor
-			// each atom has channel up to 'lmax',
-			// for each 'lmax' we have 'n' up to 'ecut_number'
-			this->generate_descriptor(overlap_Q1, overlap_Q2, it ,ia, d, nd);
-
-			ofs << ucell.atoms[it].label << " atom_index " << ia+1 << " n_descriptor " << nd << std::endl;
-			for(int id=0; id<nd; ++id)
-			{
-				if(id>0 && id%8==0) ofs << std::endl;
-			//	if(std::abs(d[id]>1.0e-9)) ofs << d[id] << " ";
-			//	else ofs << "0 ";
-				ofs << d[id] << " ";
-			}
-			ofs << std::endl;
-
-			delete[] d;
-		}
-	}
+    
+    //-------------------------------------
+    // 5. Generate descriptors for each atom 
+    //-------------------------------------
+    
+    for (int it=0; it<ucell.ntype; it++)
+    {
+        GlobalV::ofs_running << ucell.atoms[it].label << " label" << std::endl;
+        for (int ia=0; ia<ucell.atoms[it].na; ia++)
+        {
+            //--------------------------------------------------
+            // compute the number of descriptors for each atom
+            // this is a fixed number for all of the atoms
+            //--------------------------------------------------
+            int l_mu = mu_index[it](ia, 0, 0, 0); //min mu_index for each atom
+            int r_mu = mu_index[it](ia, lmax, nmax-1, 2*lmax);//max mu_index for each atom
+            const int nd =r_mu - l_mu + 1;
+            
+            GlobalV::ofs_running << " atom_index: " << ia+1 << " dimension of descritpor: " << nd << std::endl;
+
+            double* d = new double[nd]; //descriptor for each atom
+                
+            // (it, ia) we know the index 'I' for descriptor
+            // each atom has channel up to 'lmax',
+            // for each 'lmax' we have 'n' up to 'ecut_number'
+            this->generate_descriptor(overlap_Q1, overlap_Q2, it ,ia, d, nd);
+
+            ofs << ucell.atoms[it].label << " atom_index " << ia+1 << " n_descriptor " << nd << std::endl;
+            for(int id=0; id<nd; ++id)
+            {
+                if(id>0 && id%8==0) ofs << std::endl;
+            //	if(std::abs(d[id]>1.0e-9)) ofs << d[id] << " ";
+            //	else ofs << "0 ";
+                ofs << d[id] << " ";
+            }
+            ofs << std::endl;
+
+            delete[] d;
+        }
+    }
 
 
 
@@ -336,48 +336,48 @@ normalization 2015-12-29 for (int ie=0; ie < nmax; ie++)
 
 void Numerical_Descriptor::init_mu_index(const UnitCell& ucell)
 {
-	GlobalV::ofs_running << " Initialize the mu index for deepks" << std::endl;
-	GlobalV::ofs_running << " lmax = " << this->lmax << std::endl;
-	GlobalV::ofs_running << " nmax = " << this->nmax << std::endl;
+    GlobalV::ofs_running << " Initialize the mu index for deepks" << std::endl;
+    GlobalV::ofs_running << " lmax = " << this->lmax << std::endl;
+    GlobalV::ofs_running << " nmax = " << this->nmax << std::endl;
     Numerical_Descriptor::mu_index = new ModuleBase::IntArray[ucell.ntype];
 
-	assert(lmax>=0);
-	assert(nmax>0);
-	
-	int mu=0;
-	for (int it=0; it<ucell.ntype; ++it)
-	{
-		this->mu_index[it].create(
-			ucell.atoms[it].na,
-			lmax+1, // l starts from 0
-			nmax,
-			2*lmax+1); // m ==> 2*l+1
-
-		GlobalV::ofs_running << "Type " << it+1 
-		<< " number_of_atoms " << ucell.atoms[it].na
-		<< " number_of_L " << lmax+1
-		<< " number_of_n " << nmax
-		<< " number_of_m " << 2*lmax+1 << std::endl;
+    assert(lmax>=0);
+    assert(nmax>0);
+    
+    int mu=0;
+    for (int it=0; it<ucell.ntype; ++it)
+    {
+        this->mu_index[it].create(
+            ucell.atoms[it].na,
+            lmax+1, // l starts from 0
+            nmax,
+            2*lmax+1); // m ==> 2*l+1
+
+        GlobalV::ofs_running << "Type " << it+1 
+        << " number_of_atoms " << ucell.atoms[it].na
+        << " number_of_L " << lmax+1
+        << " number_of_n " << nmax
+        << " number_of_m " << 2*lmax+1 << std::endl;
 
         for (int ia=0; ia<ucell.atoms[it].na; ia++)
-		{
-				for (int l=0; l<lmax+1; l++)
-				{
-						for (int n=0; n<nmax; n++)
-						{
-								for (int m=0; m<2*l+1; m++)
-								{
-										this->mu_index[it](ia,l,n,m) = mu;
-										mu++;
-								}
-						}
-				}
-		}
-
-	}
-
-	this->nlocal = mu;
-	GlobalV::ofs_running << " total number of atomic orbitals " << nlocal << std::endl;
-
-	return;
+        {
+                for (int l=0; l<lmax+1; l++)
+                {
+                        for (int n=0; n<nmax; n++)
+                        {
+                                for (int m=0; m<2*l+1; m++)
+                                {
+                                        this->mu_index[it](ia,l,n,m) = mu;
+                                        mu++;
+                                }
+                        }
+                }
+        }
+
+    }
+
+    this->nlocal = mu;
+    GlobalV::ofs_running << " total number of atomic orbitals " << nlocal << std::endl;
+
+    return;
 }
diff --git a/source/source_io/module_bessel/numerical_descriptor.h b/source/source_io/module_bessel/numerical_descriptor.h
index 6cd76f1d1cc..27be396732f 100644
--- a/source/source_io/module_bessel/numerical_descriptor.h
+++ b/source/source_io/module_bessel/numerical_descriptor.h
@@ -15,30 +15,30 @@
 //==========================================================
 class Numerical_Descriptor
 {
-	public:
-	Numerical_Descriptor();
-	~Numerical_Descriptor();
+    public:
+    Numerical_Descriptor();
+    ~Numerical_Descriptor();
 
-	void output_descriptor(const UnitCell& ucell, const psi::Psi<std::complex<double>> &psi, const int &lmax_in, const double &rcut_in, const double &tol_in, const int nks); // mohan added 2021-01-03
+    void output_descriptor(const UnitCell& ucell, const psi::Psi<std::complex<double>> &psi, const int &lmax_in, const double &rcut_in, const double &tol_in, const int nks); // mohan added 2021-01-03
 
-	private:
+    private:
 
-	bool init_label;
+    bool init_label;
 
-	int lmax; // lmax for descriptor
-	int nmax; // nmax for descriptor
-	int nlocal; // total number of atomic orbitals
+    int lmax; // lmax for descriptor
+    int nmax; // nmax for descriptor
+    int nlocal; // total number of atomic orbitals
 
-	Bessel_Basis bessel_basis;
+    Bessel_Basis bessel_basis;
 
-	ModuleBase::IntArray * mu_index = nullptr;
-	void init_mu_index(const UnitCell& ucell);//mohan added 2021-01-03
+    ModuleBase::IntArray * mu_index = nullptr;
+    void init_mu_index(const UnitCell& ucell);//mohan added 2021-01-03
 
-	// void jlq3d_overlap(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2,
-	// 	const int &ik_ibz, const int &ik, const int &np, const psi::Psi<std::complex<double>> &psi);
+    // void jlq3d_overlap(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2,
+    // 	const int &ik_ibz, const int &ik, const int &np, const psi::Psi<std::complex<double>> &psi);
 
-	// void generate_descriptor(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2, 
-	// 	const int &it, const int &ia, double *d, const int &nd);
+    // void generate_descriptor(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2, 
+    // 	const int &it, const int &ia, double *d, const int &nd);
 
 };
 
diff --git a/source/source_io/module_chgpot/write_libxc_r.h b/source/source_io/module_chgpot/write_libxc_r.h
index 58e2f215565..4573b70e791 100644
--- a/source/source_io/module_chgpot/write_libxc_r.h
+++ b/source/source_io/module_chgpot/write_libxc_r.h
@@ -17,35 +17,35 @@ namespace ModulePW{ class PW_Basis; }
 
 namespace ModuleIO
 {
-	extern void write_libxc_r(
-		const int order,
-		const std::vector<int> &func_id,
-		const int &nrxx, // number of real-space grid
-		const double &omega, // volume of cell
-		const double tpiba,
-		const Charge &chr,
-		const ModulePW::PW_Basis_Big &pw_big,
-		const ModulePW::PW_Basis &pw_rhod);
+    extern void write_libxc_r(
+        const int order,
+        const std::vector<int> &func_id,
+        const int &nrxx, // number of real-space grid
+        const double &omega, // volume of cell
+        const double tpiba,
+        const Charge &chr,
+        const ModulePW::PW_Basis_Big &pw_big,
+        const ModulePW::PW_Basis &pw_rhod);
 
   #ifdef __MPI
-	extern void write_cube_core(
-		std::ofstream &ofs_cube,
-		const int bz,
-		const int nbz,
-		const int nplane,
-		const int startz_current,
-		const double*const data,
-		const int nxy,
-		const int nz,
-		const int nld,
-		const int n_data_newline);
+    extern void write_cube_core(
+        std::ofstream &ofs_cube,
+        const int bz,
+        const int nbz,
+        const int nplane,
+        const int startz_current,
+        const double*const data,
+        const int nxy,
+        const int nz,
+        const int nld,
+        const int n_data_newline);
   #else
-	extern void write_cube_core(
-		std::ofstream &ofs_cube,
-		const double*const data,
-		const int nxy,
-		const int nz,
-		const int n_data_newline);
+    extern void write_cube_core(
+        std::ofstream &ofs_cube,
+        const double*const data,
+        const int nxy,
+        const int nz,
+        const int n_data_newline);
   #endif
 }
 
diff --git a/source/source_io/module_dos/cal_dos.cpp b/source/source_io/module_dos/cal_dos.cpp
index 2e3e7f869ce..a66e2aa2bd3 100644
--- a/source/source_io/module_dos/cal_dos.cpp
+++ b/source/source_io/module_dos/cal_dos.cpp
@@ -7,24 +7,24 @@
 #include "source_io/module_parameter/parameter.h"
 
 void ModuleIO::prepare_dos(std::ofstream& ofs_running,
-		const elecstate::Efermi &energy_fermi,
+        const elecstate::Efermi &energy_fermi,
         const ModuleBase::matrix& ekb,
         const int nks,
         const int nbands,
-		const double& dos_edelta_ev,
-		const double& dos_scale,
-		double &emax,
-		double &emin)
+        const double& dos_edelta_ev,
+        const double& dos_scale,
+        double &emax,
+        double &emin)
 {
-	ofs_running << "\n >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
-	ofs_running << " |                                                                    |" << std::endl;
+    ofs_running << "\n >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+    ofs_running << " |                                                                    |" << std::endl;
     ofs_running << " |               #Calcualte Density of States (DOS)#                  |" << std::endl;                 
-	ofs_running << " | DOS stands for Density of States. It represents the number of      |" << std::endl;
-	ofs_running << " | available electronic states per unit energy range.                 |" << std::endl;
-	ofs_running << " | By analyzing the DOS, we can gain insights into how electrons are  |" << std::endl;
-	ofs_running << " | distributed among different energy levels within the material.     |" << std::endl;
-	ofs_running << " |                                                                    |" << std::endl;
-	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+    ofs_running << " | DOS stands for Density of States. It represents the number of      |" << std::endl;
+    ofs_running << " | available electronic states per unit energy range.                 |" << std::endl;
+    ofs_running << " | By analyzing the DOS, we can gain insights into how electrons are  |" << std::endl;
+    ofs_running << " | distributed among different energy levels within the material.     |" << std::endl;
+    ofs_running << " |                                                                    |" << std::endl;
+    ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
 
     ofs_running << std::setprecision(6);
 
@@ -89,18 +89,18 @@ void ModuleIO::prepare_dos(std::ofstream& ofs_running,
 }
 
 bool ModuleIO::cal_dos(const int& is,  // index for spin
-		const std::string& fn,   // file name for DOS
-		const double& de_ev,   // delta energy in ev
-		const double& emax_ev, // maximal energy in eV
-		const double& emin_ev, // minimal energy in ev.
-		const double& bcoeff,
-		const int& nks, // number of k points in this pool
-		const int& nkstot, // number of total kpoints
-		const std::vector<double>& wk, // weight of k points
-		const std::vector<int>& isk,   // index of spin for each k-point
-		const int& nbands,             // number of bands
-		const ModuleBase::matrix& ekb, // energy for each k point and each band
-		const ModuleBase::matrix& wg,  // weight of k-points and bands 
+        const std::string& fn,   // file name for DOS
+        const double& de_ev,   // delta energy in ev
+        const double& emax_ev, // maximal energy in eV
+        const double& emin_ev, // minimal energy in ev.
+        const double& bcoeff,
+        const int& nks, // number of k points in this pool
+        const int& nkstot, // number of total kpoints
+        const std::vector<double>& wk, // weight of k points
+        const std::vector<int>& isk,   // index of spin for each k-point
+        const int& nbands,             // number of bands
+        const ModuleBase::matrix& ekb, // energy for each k point and each band
+        const ModuleBase::matrix& wg,  // weight of k-points and bands 
         const int istep) // ionic step
 {
     ModuleBase::TITLE("ModuleIO", "cal_dos");
@@ -109,14 +109,14 @@ bool ModuleIO::cal_dos(const int& is,  // index for spin
 
     if (GlobalV::MY_RANK == 0)
     {
-		if(PARAM.inp.out_app_flag==true)
-		{
-			ofs_dos.open(fn.c_str(), std::ios::app);
-		}
-		else
-		{
-			ofs_dos.open(fn.c_str());
-		}
+        if(PARAM.inp.out_app_flag==true)
+        {
+            ofs_dos.open(fn.c_str(), std::ios::app);
+        }
+        else
+        {
+            ofs_dos.open(fn.c_str());
+        }
         ofs_dos << istep+1 << "    # ionic step" << std::endl;
     }
 
diff --git a/source/source_io/module_dos/cal_dos.h b/source/source_io/module_dos/cal_dos.h
index c56891f6dbf..d4da72427a4 100644
--- a/source/source_io/module_dos/cal_dos.h
+++ b/source/source_io/module_dos/cal_dos.h
@@ -8,29 +8,29 @@
 namespace ModuleIO
 {
 
-	void prepare_dos(std::ofstream& ofs_running,
-			const elecstate::Efermi &energy_fermi,
-			const ModuleBase::matrix& ekb,
-			const int nks,
-			const int nbands,
-			const double& dos_edelta_ev,
+    void prepare_dos(std::ofstream& ofs_running,
+            const elecstate::Efermi &energy_fermi,
+            const ModuleBase::matrix& ekb,
+            const int nks,
+            const int nbands,
+            const double& dos_edelta_ev,
             const double& dos_scale,
-			double &emax,
+            double &emax,
             double &emin);
 
-	bool cal_dos(const int &is,		
-		const std::string &fn,// file address for DOS.
-		const double &de_ev, // delta energy in ev.
-		const double &emax_ev,// maximal energy in ev.
-		const double &emin_ev,// minimal energy in ev.
-		const double &bcoeff,
-		const int &nks, //number of k points
-		const int &nkstot, // total number of k points
-		const std::vector<double> &wk,//weight of k points
-		const std::vector<int> &isk,
-		const int &nbands,// number of bands
-		const ModuleBase::matrix &ekb, //store energy for each k point and each band
-		const ModuleBase::matrix &wg, //weight of (kpoint,bands))
+    bool cal_dos(const int &is,		
+        const std::string &fn,// file address for DOS.
+        const double &de_ev, // delta energy in ev.
+        const double &emax_ev,// maximal energy in ev.
+        const double &emin_ev,// minimal energy in ev.
+        const double &bcoeff,
+        const int &nks, //number of k points
+        const int &nkstot, // total number of k points
+        const std::vector<double> &wk,//weight of k points
+        const std::vector<int> &isk,
+        const int &nbands,// number of bands
+        const ModuleBase::matrix &ekb, //store energy for each k point and each band
+        const ModuleBase::matrix &wg, //weight of (kpoint,bands))
         const int istep_in); // ionic_step
 
 
diff --git a/source/source_io/module_dos/cal_pdos_gamma.h b/source/source_io/module_dos/cal_pdos_gamma.h
index bde8702e1b0..a18d43120a3 100644
--- a/source/source_io/module_dos/cal_pdos_gamma.h
+++ b/source/source_io/module_dos/cal_pdos_gamma.h
@@ -10,34 +10,34 @@
 namespace ModuleIO
 {
 
-	void cal_pdos(
-			const psi::Psi<double>* psi,
-			hamilt::Hamilt<double>* p_ham,
-			const Parallel_Orbitals& pv,
-			const UnitCell& ucell,
-			const K_Vectors& kv,
-			const int nspin0,
-			const int nbands,
-			const ModuleBase::matrix& ekb,
-			const double& emax,
-			const double& emin,
-			const double& dos_edelta_ev,
-			const double& bcoeff);
+    void cal_pdos(
+            const psi::Psi<double>* psi,
+            hamilt::Hamilt<double>* p_ham,
+            const Parallel_Orbitals& pv,
+            const UnitCell& ucell,
+            const K_Vectors& kv,
+            const int nspin0,
+            const int nbands,
+            const ModuleBase::matrix& ekb,
+            const double& emax,
+            const double& emin,
+            const double& dos_edelta_ev,
+            const double& bcoeff);
 
-	void print_tdos_gamma(
-			const ModuleBase::matrix* pdos,
-			const int nlocal,
-			const int npoints,
-			const double& emin,
-			const double& dos_edelta_ev);
+    void print_tdos_gamma(
+            const ModuleBase::matrix* pdos,
+            const int nlocal,
+            const int npoints,
+            const double& emin,
+            const double& dos_edelta_ev);
 
-	void print_pdos_gamma(
-			const UnitCell& ucell,
-			const ModuleBase::matrix* pdos,
-			const int nlocal,
-			const int npoints,
-			const double& emin,
-			const double& dos_edelta_ev);
+    void print_pdos_gamma(
+            const UnitCell& ucell,
+            const ModuleBase::matrix* pdos,
+            const int nlocal,
+            const int npoints,
+            const double& emin,
+            const double& dos_edelta_ev);
 
 }
 
diff --git a/source/source_io/module_dos/cal_pdos_multik.h b/source/source_io/module_dos/cal_pdos_multik.h
index 2b59365c1a5..35e791080d2 100644
--- a/source/source_io/module_dos/cal_pdos_multik.h
+++ b/source/source_io/module_dos/cal_pdos_multik.h
@@ -11,34 +11,34 @@ namespace ModuleIO
 {
 
     // pdos for multi-k point
-	void cal_pdos(
-			const psi::Psi<std::complex<double>>* psi,
-			hamilt::Hamilt<std::complex<double>>* p_ham,
-			const Parallel_Orbitals& pv,
-			const UnitCell& ucell,
-			const K_Vectors& kv,
-			const int nspin0,
-			const int nbands,
-			const ModuleBase::matrix& ekb,
-			const double& emax,
-			const double& emin,
-			const double& dos_edelta_ev,
-			const double& bcoeff);
+    void cal_pdos(
+            const psi::Psi<std::complex<double>>* psi,
+            hamilt::Hamilt<std::complex<double>>* p_ham,
+            const Parallel_Orbitals& pv,
+            const UnitCell& ucell,
+            const K_Vectors& kv,
+            const int nspin0,
+            const int nbands,
+            const ModuleBase::matrix& ekb,
+            const double& emax,
+            const double& emin,
+            const double& dos_edelta_ev,
+            const double& bcoeff);
 
-	void print_tdos_multik(
-			const ModuleBase::matrix* pdos,
-			const int nlocal,
-			const int npoints,
-			const double& emin,
-			const double& dos_edelta_ev);
+    void print_tdos_multik(
+            const ModuleBase::matrix* pdos,
+            const int nlocal,
+            const int npoints,
+            const double& emin,
+            const double& dos_edelta_ev);
 
-	void print_pdos_multik(
-			const UnitCell& ucell,
-			const ModuleBase::matrix* pdos,
-			const int nlocal,
-			const int npoints,
-			const double& emin,
-			const double& dos_edelta_ev);
+    void print_pdos_multik(
+            const UnitCell& ucell,
+            const ModuleBase::matrix* pdos,
+            const int nlocal,
+            const int npoints,
+            const double& emin,
+            const double& dos_edelta_ev);
 
 }
 
diff --git a/source/source_io/module_dos/write_dos_lcao.cpp b/source/source_io/module_dos/write_dos_lcao.cpp
index 359b22fee4b..c2699649624 100644
--- a/source/source_io/module_dos/write_dos_lcao.cpp
+++ b/source/source_io/module_dos/write_dos_lcao.cpp
@@ -11,12 +11,12 @@ namespace ModuleIO
 template <typename T>
 void write_dos_lcao(
         const psi::Psi<T>* psi,
-		hamilt::Hamilt<T>* p_ham,
+        hamilt::Hamilt<T>* p_ham,
         const Parallel_Orbitals &pv, 
         const UnitCell& ucell,
-		const K_Vectors& kv,
-		const int nbands,
-		const elecstate::Efermi &energy_fermi,
+        const K_Vectors& kv,
+        const int nbands,
+        const elecstate::Efermi &energy_fermi,
         const ModuleBase::matrix& ekb,
         const ModuleBase::matrix& wg,
         const double& dos_edelta_ev,
@@ -33,15 +33,15 @@ void write_dos_lcao(
     double emax = 0.0;
     double emin = 0.0;
 
-	prepare_dos(ofs_running,
-			energy_fermi,
-			ekb,
-			kv.get_nks(),
-			nbands,
-			dos_edelta_ev,
-			dos_scale,
-			emax,
-			emin);
+    prepare_dos(ofs_running,
+            energy_fermi,
+            ekb,
+            kv.get_nks(),
+            nbands,
+            dos_edelta_ev,
+            dos_scale,
+            emax,
+            emin);
 
     // output the DOS file.
     for (int is = 0; is < nspin0; ++is)
@@ -50,44 +50,44 @@ void write_dos_lcao(
 
         ss << PARAM.globalv.global_out_dir << "doss" << is + 1;
 
-		if(istep>=0)
-		{
+        if(istep>=0)
+        {
             ss << "g" << istep+1;
-		}
+        }
 
         ss << "_nao.txt";
 
-		ModuleIO::cal_dos(is,
-				ss.str(),
-				dos_edelta_ev,
-				emax,
-				emin,
-				bcoeff,
-				kv.get_nks(),
-				kv.get_nkstot(),
-				kv.wk,
-				kv.isk,
-				nbands,
-				ekb,
-				wg,
-				istep);
-	}
+        ModuleIO::cal_dos(is,
+                ss.str(),
+                dos_edelta_ev,
+                emax,
+                emin,
+                bcoeff,
+                kv.get_nks(),
+                kv.get_nkstot(),
+                kv.wk,
+                kv.isk,
+                nbands,
+                ekb,
+                wg,
+                istep);
+    }
 
 
     if (PARAM.inp.out_dos == 2)
     {
-		cal_pdos(psi,
-				p_ham,
-				pv,
-				ucell,
-				kv,
-				nspin0,
-				nbands,
-				ekb,
-				emax,
-				emin,
-				dos_edelta_ev,
-				bcoeff);
+        cal_pdos(psi,
+                p_ham,
+                pv,
+                ucell,
+                kv,
+                nspin0,
+                nbands,
+                ekb,
+                emax,
+                emin,
+                dos_edelta_ev,
+                bcoeff);
     }
 
     if(PARAM.inp.out_dos == 3)
@@ -108,12 +108,12 @@ void write_dos_lcao(
 
 template void write_dos_lcao(
         const psi::Psi<double>* psi,
-		hamilt::Hamilt<double>* p_ham,
+        hamilt::Hamilt<double>* p_ham,
         const Parallel_Orbitals &pv, 
         const UnitCell& ucell,
-		const K_Vectors& kv,
-		const int nbands,
-		const elecstate::Efermi &energy_fermi,
+        const K_Vectors& kv,
+        const int nbands,
+        const elecstate::Efermi &energy_fermi,
         const ModuleBase::matrix& ekb,
         const ModuleBase::matrix& wg,
         const double& dos_edelta_ev,
@@ -126,12 +126,12 @@ template void write_dos_lcao(
 
 template void write_dos_lcao(
         const psi::Psi<std::complex<double>>* psi,
-		hamilt::Hamilt<std::complex<double>>* p_ham,
+        hamilt::Hamilt<std::complex<double>>* p_ham,
         const Parallel_Orbitals &pv, 
         const UnitCell& ucell,
-		const K_Vectors& kv,
-		const int nbands,
-		const elecstate::Efermi &energy_fermi,
+        const K_Vectors& kv,
+        const int nbands,
+        const elecstate::Efermi &energy_fermi,
         const ModuleBase::matrix& ekb,
         const ModuleBase::matrix& wg,
         const double& dos_edelta_ev,
diff --git a/source/source_io/module_dos/write_dos_lcao.h b/source/source_io/module_dos/write_dos_lcao.h
index 88b186f3f9a..ad6f6bf92a3 100644
--- a/source/source_io/module_dos/write_dos_lcao.h
+++ b/source/source_io/module_dos/write_dos_lcao.h
@@ -11,18 +11,18 @@
 
 namespace ModuleIO
 {
-	/// @brief calculate density of states(DOS), 
+    /// @brief calculate density of states(DOS), 
     /// partial density of states(PDOS),
     ///  and mulliken charge for LCAO base
     template <typename T>
     void write_dos_lcao(
         const psi::Psi<T>* psi,      // LCAO wave functions
-		hamilt::Hamilt<T>* p_ham,    // Hamiltonian
+        hamilt::Hamilt<T>* p_ham,    // Hamiltonian
         const Parallel_Orbitals &pv, // Parallel scheme for LCAO wave functions
         const UnitCell& ucell,       // Unit cell information
-		const K_Vectors& kv,         // k-point information in Brillouin zone
-		const int nbands,            // Number of bands
-		const elecstate::Efermi &energy_fermi,  // Fermi energy
+        const K_Vectors& kv,         // k-point information in Brillouin zone
+        const int nbands,            // Number of bands
+        const elecstate::Efermi &energy_fermi,  // Fermi energy
         const ModuleBase::matrix& ekb,          // Eigenvalues per k-point and band
         const ModuleBase::matrix& wg,           // Weights of eigenvalues
         const double& dos_edelta_ev,            // Delta energy
diff --git a/source/source_io/module_dos/write_dos_pw.cpp b/source/source_io/module_dos/write_dos_pw.cpp
index bfcc094d5cb..e1c9a388276 100644
--- a/source/source_io/module_dos/write_dos_pw.cpp
+++ b/source/source_io/module_dos/write_dos_pw.cpp
@@ -5,17 +5,17 @@
 #include "source_io/module_parameter/parameter.h"
 
 void ModuleIO::write_dos_pw(
-		const UnitCell& ucell,
-		const ModuleBase::matrix& ekb,
-		const ModuleBase::matrix& wg,
-		const K_Vectors& kv,
-		const int nbands,
+        const UnitCell& ucell,
+        const ModuleBase::matrix& ekb,
+        const ModuleBase::matrix& wg,
+        const K_Vectors& kv,
+        const int nbands,
         const int istep_in,
-		const elecstate::Efermi &energy_fermi,
-		const double& dos_edelta_ev,
-		const double& dos_scale,
-		const double& bcoeff,
-		std::ofstream& ofs_running)
+        const elecstate::Efermi &energy_fermi,
+        const double& dos_edelta_ev,
+        const double& dos_scale,
+        const double& bcoeff,
+        std::ofstream& ofs_running)
 {
     ModuleBase::TITLE("ModuleIO", "write_dos_pw");
 
@@ -24,50 +24,50 @@ void ModuleIO::write_dos_pw(
     double emax = 0.0;
     double emin = 0.0;
 
-	prepare_dos(ofs_running, 
-			energy_fermi, 
-			ekb,
-			kv.get_nks(),
-			nbands,
-			dos_edelta_ev,
+    prepare_dos(ofs_running, 
+            energy_fermi, 
+            ekb,
+            kv.get_nks(),
+            nbands,
+            dos_edelta_ev,
             dos_scale,
-			emax, 
-			emin);
+            emax, 
+            emin);
 
     for (int is = 0; is < nspin0; ++is)
     {
         // DOS_ispin contains not smoothed dos
-		std::stringstream ss;
-		ss << PARAM.globalv.global_out_dir << "dos";
+        std::stringstream ss;
+        ss << PARAM.globalv.global_out_dir << "dos";
 
-		if(nspin0==2)
-		{
-			ss << "s" << is + 1;
-		}
-		else
-		{
-			// do nothing;
-		}
+        if(nspin0==2)
+        {
+            ss << "s" << is + 1;
+        }
+        else
+        {
+            // do nothing;
+        }
 
-		ss << ".txt";
+        ss << ".txt";
 
         ModuleBase::GlobalFunc::OUT(ofs_running, "DOS file", ss.str());
 
-		ModuleIO::cal_dos(is,
-				ss.str(),
-				dos_edelta_ev,
-				emax,
-				emin,
-				bcoeff,
-				kv.get_nks(),
-				kv.get_nkstot(),
-				kv.wk,
-				kv.isk,
-				nbands,
-				ekb,
-				wg,
-				istep_in);
-	}
+        ModuleIO::cal_dos(is,
+                ss.str(),
+                dos_edelta_ev,
+                emax,
+                emin,
+                bcoeff,
+                kv.get_nks(),
+                kv.get_nkstot(),
+                kv.wk,
+                kv.isk,
+                nbands,
+                ekb,
+                wg,
+                istep_in);
+    }
 
 
     if (PARAM.inp.out_dos == 2)
diff --git a/source/source_io/module_dos/write_dos_pw.h b/source/source_io/module_dos/write_dos_pw.h
index 44f507d84e9..718b7fce1c5 100644
--- a/source/source_io/module_dos/write_dos_pw.h
+++ b/source/source_io/module_dos/write_dos_pw.h
@@ -8,18 +8,18 @@
 
 namespace ModuleIO
 {
-	/// @brief calculate density of states(DOS) for PW base
-	void write_dos_pw(
-			const UnitCell& ucell,
-			const ModuleBase::matrix &ekb,
-			const ModuleBase::matrix &wg,
-			const K_Vectors& kv,
-			const int nbands,
-			const int istep_in,
-			const elecstate::Efermi &energy_fermi,
-			const double &dos_edelta_ev,
-			const double &dos_scale,
-			const double &bcoeff,
-			std::ofstream& ofs_running);
+    /// @brief calculate density of states(DOS) for PW base
+    void write_dos_pw(
+            const UnitCell& ucell,
+            const ModuleBase::matrix &ekb,
+            const ModuleBase::matrix &wg,
+            const K_Vectors& kv,
+            const int nbands,
+            const int istep_in,
+            const elecstate::Efermi &energy_fermi,
+            const double &dos_edelta_ev,
+            const double &dos_scale,
+            const double &bcoeff,
+            std::ofstream& ofs_running);
 }
 #endif
diff --git a/source/source_io/module_energy/nscf_fermi_surf.cpp b/source/source_io/module_energy/nscf_fermi_surf.cpp
index 99679f7f102..b81cfeefaa3 100644
--- a/source/source_io/module_energy/nscf_fermi_surf.cpp
+++ b/source/source_io/module_energy/nscf_fermi_surf.cpp
@@ -9,85 +9,85 @@
 #endif
 
 void ModuleIO::nscf_fermi_surface(const std::string &out_band_dir,
-	const int &nband,
-	const double &ef,
-	const K_Vectors& kv,
-	const UnitCell& ucell,
-	const ModuleBase::matrix &ekb)
+    const int &nband,
+    const double &ef,
+    const K_Vectors& kv,
+    const UnitCell& ucell,
+    const ModuleBase::matrix &ekb)
 {
-	ModuleBase::TITLE("ModuleIO","nscf_fermi_surface");
-	ModuleBase::timer::start("ModuleIO", "nscf_fermi_surface");
+    ModuleBase::TITLE("ModuleIO","nscf_fermi_surface");
+    ModuleBase::timer::start("ModuleIO", "nscf_fermi_surface");
 #ifdef __MPI
 
-	const int start = 1;
-	const int end = PARAM.inp.nbands;
+    const int start = 1;
+    const int end = PARAM.inp.nbands;
 
-	std::ofstream ofs;
-	if(GlobalV::MY_RANK==0)
-	{
-		ofs.open(out_band_dir.c_str());
-		ofs << std::setprecision(6);
-		ofs.close();	
-	}
+    std::ofstream ofs;
+    if(GlobalV::MY_RANK==0)
+    {
+        ofs.open(out_band_dir.c_str());
+        ofs << std::setprecision(6);
+        ofs.close();	
+    }
 
-	for(int ik=0; ik<kv.get_nkstot(); ik++)
-	{
-		if ( GlobalV::MY_POOL == kv.para_k.whichpool[ik] )
-		{
-			if( GlobalV::RANK_IN_POOL == 0)
-			{
-				std::ofstream ofs(out_band_dir.c_str(),std::ios::app);
-				ofs << std::setprecision(8);
+    for(int ik=0; ik<kv.get_nkstot(); ik++)
+    {
+        if ( GlobalV::MY_POOL == kv.para_k.whichpool[ik] )
+        {
+            if( GlobalV::RANK_IN_POOL == 0)
+            {
+                std::ofstream ofs(out_band_dir.c_str(),std::ios::app);
+                ofs << std::setprecision(8);
 
-				if(ik==0)
-				{
-					ofs << " BEGIN_INFO" << std::endl;
-					ofs << "   #" << std::endl;
-					ofs << "   # this is a Band-XCRYSDEN-Structure-File" << std::endl;
-					ofs << "   # aimed at Visualization of Fermi Surface" << std::endl;
-					ofs << "   #" << std::endl;
-					ofs << "   # Case: " << ucell.latName << std::endl;
-					ofs << "   #" << std::endl;	
-					ofs << " Fermi Energy: " << ef << std::endl;
-					ofs << " END_INFO" << std::endl;
-					ofs << " BEGIN_BLOCK_BANDGRID_3D" << std::endl;
-					ofs << " band_energies" << std::endl;
-					ofs << " BANDGRID_3D_BANDS" << std::endl;
-					ofs << " " << end-start+1 << std::endl;
-					ofs << " NKX NKY NKZ" << std::endl;
-					ofs << " 0 0 0" << std::endl;
-					ofs << " " << ucell.G.e11 << " " << ucell.G.e12 << " " << ucell.G.e13 << std::endl; 
-					ofs << " " << ucell.G.e21 << " " << ucell.G.e22 << " " << ucell.G.e23 << std::endl; 
-					ofs << " " << ucell.G.e31 << " " << ucell.G.e32 << " " << ucell.G.e33 << std::endl; 
-				}
+                if(ik==0)
+                {
+                    ofs << " BEGIN_INFO" << std::endl;
+                    ofs << "   #" << std::endl;
+                    ofs << "   # this is a Band-XCRYSDEN-Structure-File" << std::endl;
+                    ofs << "   # aimed at Visualization of Fermi Surface" << std::endl;
+                    ofs << "   #" << std::endl;
+                    ofs << "   # Case: " << ucell.latName << std::endl;
+                    ofs << "   #" << std::endl;	
+                    ofs << " Fermi Energy: " << ef << std::endl;
+                    ofs << " END_INFO" << std::endl;
+                    ofs << " BEGIN_BLOCK_BANDGRID_3D" << std::endl;
+                    ofs << " band_energies" << std::endl;
+                    ofs << " BANDGRID_3D_BANDS" << std::endl;
+                    ofs << " " << end-start+1 << std::endl;
+                    ofs << " NKX NKY NKZ" << std::endl;
+                    ofs << " 0 0 0" << std::endl;
+                    ofs << " " << ucell.G.e11 << " " << ucell.G.e12 << " " << ucell.G.e13 << std::endl; 
+                    ofs << " " << ucell.G.e21 << " " << ucell.G.e22 << " " << ucell.G.e23 << std::endl; 
+                    ofs << " " << ucell.G.e31 << " " << ucell.G.e32 << " " << ucell.G.e33 << std::endl; 
+                }
 
-				const int ik_now = ik - kv.para_k.startk_pool[GlobalV::MY_POOL];
-				ofs << "ik= " << ik << std::endl;
-				ofs << kv.kvec_c[ik_now].x << " " << kv.kvec_c[ik_now].y << " " << kv.kvec_c[ik_now].z << std::endl;  
+                const int ik_now = ik - kv.para_k.startk_pool[GlobalV::MY_POOL];
+                ofs << "ik= " << ik << std::endl;
+                ofs << kv.kvec_c[ik_now].x << " " << kv.kvec_c[ik_now].y << " " << kv.kvec_c[ik_now].z << std::endl;  
 
-				for(int ib = 0; ib < nband; ib++)
-				{
-					ofs << " " << ekb(ik_now, ib) * ModuleBase::Ry_to_eV;
-				}
-				ofs << std::endl;
+                for(int ib = 0; ib < nband; ib++)
+                {
+                    ofs << " " << ekb(ik_now, ib) * ModuleBase::Ry_to_eV;
+                }
+                ofs << std::endl;
 
-				// the last k point
-				if(ik==kv.get_nkstot()-1)
-				{
-					ofs << " END_BANDGRID_3D" << std::endl;
-					ofs << " END_BLOCK_BANDGRID_3D" << std::endl;
-				}
-				ofs.close();
+                // the last k point
+                if(ik==kv.get_nkstot()-1)
+                {
+                    ofs << " END_BANDGRID_3D" << std::endl;
+                    ofs << " END_BLOCK_BANDGRID_3D" << std::endl;
+                }
+                ofs.close();
 
-			}
-		}
-		MPI_Barrier(MPI_COMM_WORLD);
-	}
+            }
+        }
+        MPI_Barrier(MPI_COMM_WORLD);
+    }
 
 #else
 
 
 #endif
-	ModuleBase::timer::end("ModuleIO", "nscf_fermi_surface");
-	return;
+    ModuleBase::timer::end("ModuleIO", "nscf_fermi_surface");
+    return;
 }
diff --git a/source/source_io/module_energy/write_eband_terms.hpp b/source/source_io/module_energy/write_eband_terms.hpp
index 6622356a99f..abeb797d29e 100644
--- a/source/source_io/module_energy/write_eband_terms.hpp
+++ b/source/source_io/module_energy/write_eband_terms.hpp
@@ -45,30 +45,30 @@ void write_eband_terms(const int nspin,
 
         set_para2d_MO(*pv, nbands, p2d);
 
-		auto if_gamma_fix = [](hamilt::HContainer<TR>& hR) 
-		{
-			if (std::is_same<TK, double>::value) 
-			{ 
-				hR.fix_gamma(); 
-			}
-		};
-
-		auto all_band_energy = [&wg](const int ik, const std::vector<double>& e_orb)->double
-		{
-			double e = 0;
-			for (int i = 0; i < e_orb.size(); ++i) { e += e_orb[i] * wg(ik, i); }
-			return e;
-		};
-
-		auto all_k_all_band_energy = [&wg, &all_band_energy](const std::vector<std::vector<double>>& e_orb)->double
-		{
-			double e = 0;
-			for (int ik = 0; ik < e_orb.size(); ++ik) 
-			{ 
-				e += all_band_energy(ik, e_orb[ik]); 
-			}
-			return e;
-		};
+        auto if_gamma_fix = [](hamilt::HContainer<TR>& hR) 
+        {
+            if (std::is_same<TK, double>::value) 
+            { 
+                hR.fix_gamma(); 
+            }
+        };
+
+        auto all_band_energy = [&wg](const int ik, const std::vector<double>& e_orb)->double
+        {
+            double e = 0;
+            for (int i = 0; i < e_orb.size(); ++i) { e += e_orb[i] * wg(ik, i); }
+            return e;
+        };
+
+        auto all_k_all_band_energy = [&wg, &all_band_energy](const std::vector<std::vector<double>>& e_orb)->double
+        {
+            double e = 0;
+            for (int ik = 0; ik < e_orb.size(); ++ik) 
+            { 
+                e += all_band_energy(ik, e_orb[ik]); 
+            }
+            return e;
+        };
 
         // 1. kinetic
         if (PARAM.inp.t_in_h)
@@ -106,15 +106,15 @@ void write_eband_terms(const int nspin,
             if_gamma_fix(v_pp_local_R_ao);
             std::vector<std::vector<double>> e_orb_pp_local;
 
-			hamilt::Veff<hamilt::OperatorLCAO<TK, TR>> v_pp_local_op(
-					&v_pp_local_k_ao, 
-					kv.kvec_d, 
-					&pot_local, 
-					&v_pp_local_R_ao, 
-					&ucell, 
-					orb_cutoff, 
-					&gd, 
-					nspin);
+            hamilt::Veff<hamilt::OperatorLCAO<TK, TR>> v_pp_local_op(
+                    &v_pp_local_k_ao, 
+                    kv.kvec_d, 
+                    &pot_local, 
+                    &v_pp_local_R_ao, 
+                    &ucell, 
+                    orb_cutoff, 
+                    &gd, 
+                    nspin);
 
             v_pp_local_op.contributeHR();
             for (int ik = 0;ik < kv.get_nks();++ik)
diff --git a/source/source_io/module_energy/write_eig_occ.cpp b/source/source_io/module_energy/write_eig_occ.cpp
index d5675e7e2de..79c9be48797 100644
--- a/source/source_io/module_energy/write_eig_occ.cpp
+++ b/source/source_io/module_energy/write_eig_occ.cpp
@@ -13,15 +13,15 @@
 #endif
 
 void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,
-		const ModuleBase::matrix &wg,
-		const K_Vectors& kv,
-		const int nbands,
-		const int nspin)
+        const ModuleBase::matrix &wg,
+        const K_Vectors& kv,
+        const int nbands,
+        const int nspin)
 {
     ModuleBase::TITLE("ModuleIO","write_eig_iter");
-	ModuleBase::timer::start("ModuleIO", "write_eig_iter");
+    ModuleBase::timer::start("ModuleIO", "write_eig_iter");
 
-	GlobalV::ofs_running << "\n PRINT #EIGENVALUES# AND #OCCUPATIONS#" << std::endl;
+    GlobalV::ofs_running << "\n PRINT #EIGENVALUES# AND #OCCUPATIONS#" << std::endl;
 
     // Taoni fix bndpar on 2026-08-21
     const Parallel::ParaBandOutput band_output(ekb.nc, nbands, Parallel::make_band_world());
@@ -29,7 +29,7 @@ void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,
     const ModuleBase::matrix global_wg = band_output.gather_matrix(wg);
 
     const int nks = kv.get_nks();
-	const int nkstot = kv.get_nkstot();
+    const int nkstot = kv.get_nkstot();
     const int nk_fac = nspin == 2 ? 2 : 1;
     const int nks_np = nks / nk_fac;
     const int nkstot_np = nkstot / nk_fac;
@@ -71,7 +71,7 @@ void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,
                 }
             }
 
-	    
+        
 // =============================================================
 // MPI communication: 
 // RANK 0 collect and print out #EIGENVALUES# AND #OCCUPATIONS# for all k-points
@@ -161,28 +161,28 @@ void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,
     }
 
     
-	ModuleBase::timer::end("ModuleIO", "write_eig_iter");
+    ModuleBase::timer::end("ModuleIO", "write_eig_iter");
 }
 
 void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
-		const ModuleBase::matrix &wg,
-		const K_Vectors& kv,
-		const int nbands,
-		const int nspin,
-		const std::string& out_dir,
-		const int istep)
+        const ModuleBase::matrix &wg,
+        const K_Vectors& kv,
+        const int nbands,
+        const int nspin,
+        const std::string& out_dir,
+        const int istep)
 {
-	ModuleBase::TITLE("ModuleIO","write_eig_file");
-	ModuleBase::timer::start("ModuleIO", "write_eig_file");
+    ModuleBase::TITLE("ModuleIO","write_eig_file");
+    ModuleBase::timer::start("ModuleIO", "write_eig_file");
 
 /*
-	GlobalV::ofs_running << "\n";
-	GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
-	GlobalV::ofs_running << " |                                                                    |" << std::endl;
-	GlobalV::ofs_running << " |            #Print out the eigenvalues and occupations#             |" << std::endl;
-	GlobalV::ofs_running << " |                                                                    |" << std::endl;
-	GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
-	GlobalV::ofs_running << "\n";
+    GlobalV::ofs_running << "\n";
+    GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+    GlobalV::ofs_running << " |                                                                    |" << std::endl;
+    GlobalV::ofs_running << " |            #Print out the eigenvalues and occupations#             |" << std::endl;
+    GlobalV::ofs_running << " |                                                                    |" << std::endl;
+    GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
+    GlobalV::ofs_running << "\n";
 */
 
     // Taoni fix bndpar on 2026-08-21
@@ -190,22 +190,22 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
     const ModuleBase::matrix global_ekb = band_output.gather_matrix(ekb);
     const ModuleBase::matrix global_wg = band_output.gather_matrix(wg);
     const int nks = kv.get_nks();
-	const int nkstot = kv.get_nkstot();
+    const int nkstot = kv.get_nkstot();
 
     bool wrong = false;
 
-	for (int ik = 0; ik < nks; ++ik)
-	{
-		for (int ib = 0; ib < ekb.nc; ++ib)
-		{
-			if (std::abs(ekb(ik, ib)) > 1.0e10)
-			{
-				GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1
-					<< " " << ekb(ik, ib) << " Ry" << std::endl;
-				wrong = true;
-			}
-		}
-	}
+    for (int ik = 0; ik < nks; ++ik)
+    {
+        for (int ib = 0; ib < ekb.nc; ++ib)
+        {
+            if (std::abs(ekb(ik, ib)) > 1.0e10)
+            {
+                GlobalV::ofs_warning << " ik=" << ik + 1 << " ib=" << ib + 1
+                    << " " << ekb(ik, ib) << " Ry" << std::endl;
+                wrong = true;
+            }
+        }
+    }
 
 #ifdef __MPI
     MPI_Allreduce(MPI_IN_PLACE, &wrong, 1, MPI_C_BOOL, MPI_LOR, MPI_COMM_WORLD);
@@ -232,14 +232,14 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
         const bool append = istep > 0
                             || (inp.calculation == "md" && inp.mdp.md_restart);
 
-		if (append)
-		{
-			ofs_eig0.open(filename.c_str(), std::ios::app);
-		}
-		else
-		{
-			ofs_eig0.open(filename.c_str());
-		}
+        if (append)
+        {
+            ofs_eig0.open(filename.c_str(), std::ios::app);
+        }
+        else
+        {
+            ofs_eig0.open(filename.c_str());
+        }
        
         ofs_eig0 << istep+1 << "     # ionic step" << std::endl;
         ofs_eig0 << " Electronic state energy (eV) and occupations" << std::endl;
@@ -300,6 +300,6 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
 #endif
     }
 
-	ModuleBase::timer::end("ModuleIO", "write_eig_file");
-	return;
+    ModuleBase::timer::end("ModuleIO", "write_eig_file");
+    return;
 }
diff --git a/source/source_io/module_energy/write_eig_occ.h b/source/source_io/module_energy/write_eig_occ.h
index 42b945aebe4..5a39a26f661 100644
--- a/source/source_io/module_energy/write_eig_occ.h
+++ b/source/source_io/module_energy/write_eig_occ.h
@@ -7,26 +7,26 @@
 
 namespace ModuleIO
 {
-	/// @brief print eigenvalues and occupations to the running log
-	/// @param nbands number of bands requested by INPUT
-	/// @param nspin number of spin channels
-	void write_eig_iter(const ModuleBase::matrix &ekb,
-		const ModuleBase::matrix &wg,
-		const K_Vectors& kv,
-		const int nbands,
-		const int nspin);
+    /// @brief print eigenvalues and occupations to the running log
+    /// @param nbands number of bands requested by INPUT
+    /// @param nspin number of spin channels
+    void write_eig_iter(const ModuleBase::matrix &ekb,
+        const ModuleBase::matrix &wg,
+        const K_Vectors& kv,
+        const int nbands,
+        const int nspin);
 
-	/// @brief write eigenvalues and occupations to <out_dir>/eig_occ.txt
-	/// @param nbands number of bands requested by INPUT
-	/// @param nspin number of spin channels
-	/// @param out_dir directory the file is written into
-	void write_eig_file(const ModuleBase::matrix &ekb,
-			const ModuleBase::matrix &wg,
-			const K_Vectors& kv,
-			const int nbands,
-			const int nspin,
-			const std::string& out_dir,
-			const int istep);
+    /// @brief write eigenvalues and occupations to <out_dir>/eig_occ.txt
+    /// @param nbands number of bands requested by INPUT
+    /// @param nspin number of spin channels
+    /// @param out_dir directory the file is written into
+    void write_eig_file(const ModuleBase::matrix &ekb,
+            const ModuleBase::matrix &wg,
+            const K_Vectors& kv,
+            const int nbands,
+            const int nspin,
+            const std::string& out_dir,
+            const int istep);
 }
 
 #endif
diff --git a/source/source_io/module_energy/write_proj_band_lcao.h b/source/source_io/module_energy/write_proj_band_lcao.h
index af005ae5712..3dd4cfa8c4c 100644
--- a/source/source_io/module_energy/write_proj_band_lcao.h
+++ b/source/source_io/module_energy/write_proj_band_lcao.h
@@ -12,10 +12,10 @@ namespace ModuleIO
     template <typename TK>
     void write_proj_band_lcao(
         const psi::Psi<TK>* psi,
-		const Parallel_Orbitals &pv,
-		const elecstate::ElecState* pelec,
-		const K_Vectors& kv,
-		const UnitCell &ucell, 
+        const Parallel_Orbitals &pv,
+        const elecstate::ElecState* pelec,
+        const K_Vectors& kv,
+        const UnitCell &ucell, 
         hamilt::Hamilt<TK>* p_ham);
 }
 
diff --git a/source/source_io/module_hs/output_mat_sparse.h b/source/source_io/module_hs/output_mat_sparse.h
index 44d44826b81..1ed0f8f191a 100644
--- a/source/source_io/module_hs/output_mat_sparse.h
+++ b/source/source_io/module_hs/output_mat_sparse.h
@@ -52,8 +52,8 @@ void output_mat_sparse(const bool& out_mat_dh,
                        UnitCell& ucell,
                        const Grid_Driver& grid,
                        const K_Vectors& kv,
-					   hamilt::Hamilt<T>* p_ham,
-					   Plus_U_Base* p_dftu);
+                       hamilt::Hamilt<T>* p_ham,
+                       Plus_U_Base* p_dftu);
 } // namespace ModuleIO
 
 #endif // OUTPUT_MAT_SPARSE_H
diff --git a/source/source_io/module_hs/write_hs.h b/source/source_io/module_hs/write_hs.h
index 25c1cecc0cd..dada00d9ae1 100644
--- a/source/source_io/module_hs/write_hs.h
+++ b/source/source_io/module_hs/write_hs.h
@@ -14,22 +14,22 @@
 // mohan add this file 2010-09-10
 namespace ModuleIO
 {
-	template<typename T>
-		void write_hsk(
-				const std::string &global_out_dir,
-				const int nspin,
-				const int nks, 
-				const int nkstot, 
-				const std::vector<int> &ik2iktot,
-				const std::vector<int> &isk,
-				hamilt::Hamilt<T>* p_hamilt,
-				const Parallel_Orbitals &pv,
-				const bool gamma_only,
-				const bool out_app_flag,
-				const int istep,
-				const int out_type,
-				const int precision,
-				std::ofstream &ofs_running);	
+    template<typename T>
+        void write_hsk(
+                const std::string &global_out_dir,
+                const int nspin,
+                const int nks, 
+                const int nkstot, 
+                const std::vector<int> &ik2iktot,
+                const std::vector<int> &isk,
+                hamilt::Hamilt<T>* p_hamilt,
+                const Parallel_Orbitals &pv,
+                const bool gamma_only,
+                const bool out_app_flag,
+                const int istep,
+                const int out_type,
+                const int precision,
+                std::ofstream &ofs_running);	
 
     /// @brief save a square matrix, such as H(k) and S(k)
     /// @param[in] istep : the step of the calculation
diff --git a/source/source_io/module_hs/write_hs_sparse.cpp b/source/source_io/module_hs/write_hs_sparse.cpp
index 00458fc9b46..8fc36c12143 100644
--- a/source/source_io/module_hs/write_hs_sparse.cpp
+++ b/source/source_io/module_hs/write_hs_sparse.cpp
@@ -215,24 +215,24 @@ void ModuleIO::save_dH_sparse(const int& istep,
     std::stringstream sshy[2];
     std::stringstream sshz[2];
 
-	if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag) 
-	{
-		sshx[0] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rxs1g" << step << "_nao.csr";
-		sshx[1] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rxs2g" << step << "_nao.csr";
-		sshy[0] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rys1g" << step << "_nao.csr";
-		sshy[1] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rys2g" << step << "_nao.csr";
-		sshz[0] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rzs1g" << step << "_nao.csr";
-		sshz[1] << PARAM.globalv.global_matrix_dir
-			<< "d"<<fileflag<<"rzs2g" << step << "_nao.csr";
-	} 
-	else 
-	{
-		sshx[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rxs1_nao.csr";
+    if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag) 
+    {
+        sshx[0] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rxs1g" << step << "_nao.csr";
+        sshx[1] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rxs2g" << step << "_nao.csr";
+        sshy[0] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rys1g" << step << "_nao.csr";
+        sshy[1] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rys2g" << step << "_nao.csr";
+        sshz[0] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rzs1g" << step << "_nao.csr";
+        sshz[1] << PARAM.globalv.global_matrix_dir
+            << "d"<<fileflag<<"rzs2g" << step << "_nao.csr";
+    } 
+    else 
+    {
+        sshx[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rxs1_nao.csr";
         sshx[1] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rxs2_nao.csr";
         sshy[0] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rys1_nao.csr";
         sshy[1] << PARAM.globalv.global_out_dir << "d"<<fileflag<<"rys2_nao.csr";
@@ -243,25 +243,25 @@ void ModuleIO::save_dH_sparse(const int& istep,
     std::ofstream g1y[2];
     std::ofstream g1z[2];
 
-	if (GlobalV::DRANK == 0) 
-	{
-		if (binary) // binary format 
-		{
-			int nlocal = PARAM.globalv.nlocal;
-			for (int ispin = 0; ispin < spin_loop; ++ispin) 
-			{
-				if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag
-						&& step) 
-				{
-					g1x[ispin].open(sshx[ispin].str().c_str(),
+    if (GlobalV::DRANK == 0) 
+    {
+        if (binary) // binary format 
+        {
+            int nlocal = PARAM.globalv.nlocal;
+            for (int ispin = 0; ispin < spin_loop; ++ispin) 
+            {
+                if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag
+                        && step) 
+                {
+                    g1x[ispin].open(sshx[ispin].str().c_str(),
                                     std::ios::binary | std::ios::app);
                     g1y[ispin].open(sshy[ispin].str().c_str(),
                                     std::ios::binary | std::ios::app);
                     g1z[ispin].open(sshz[ispin].str().c_str(),
                                     std::ios::binary | std::ios::app);
-				} 
-				else 
-				{
+                } 
+                else 
+                {
                     g1x[ispin].open(sshx[ispin].str().c_str(),std::ios::binary);
                     g1y[ispin].open(sshy[ispin].str().c_str(),std::ios::binary);
                     g1z[ispin].open(sshz[ispin].str().c_str(),std::ios::binary);
@@ -288,22 +288,22 @@ void ModuleIO::save_dH_sparse(const int& istep,
                 g1z[ispin].write(reinterpret_cast<char*>(&output_R_number),
                                  sizeof(int));
             }
-		} 
-		else 
-		{
-			for (int ispin = 0; ispin < spin_loop; ++ispin) 
-			{
-				if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag && step) 
-				{
-					g1x[ispin].open(sshx[ispin].str().c_str(), std::ios::app);
+        } 
+        else 
+        {
+            for (int ispin = 0; ispin < spin_loop; ++ispin) 
+            {
+                if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag && step) 
+                {
+                    g1x[ispin].open(sshx[ispin].str().c_str(), std::ios::app);
                     g1y[ispin].open(sshy[ispin].str().c_str(), std::ios::app);
                     g1z[ispin].open(sshz[ispin].str().c_str(), std::ios::app);
-				} 
-				else 
-				{
-					GlobalV::ofs_running << " dH/dRx data are in file: " << sshx[ispin].str() << std::endl;
-					GlobalV::ofs_running << " dH/dRy data are in file: " << sshy[ispin].str() << std::endl;
-					GlobalV::ofs_running << " dH/dRz data are in file: " << sshz[ispin].str() << std::endl;
+                } 
+                else 
+                {
+                    GlobalV::ofs_running << " dH/dRx data are in file: " << sshx[ispin].str() << std::endl;
+                    GlobalV::ofs_running << " dH/dRy data are in file: " << sshy[ispin].str() << std::endl;
+                    GlobalV::ofs_running << " dH/dRz data are in file: " << sshz[ispin].str() << std::endl;
                     g1x[ispin].open(sshx[ispin].str().c_str());
                     g1y[ispin].open(sshy[ispin].str().c_str());
                     g1z[ispin].open(sshz[ispin].str().c_str());
diff --git a/source/source_io/module_hs/write_vxc.hpp b/source/source_io/module_hs/write_vxc.hpp
index 521db6f11ac..ab62c69b3a1 100644
--- a/source/source_io/module_hs/write_vxc.hpp
+++ b/source/source_io/module_hs/write_vxc.hpp
@@ -246,16 +246,16 @@ void write_Vxc(const int nspin,
 
         // write
 
-		// mohan add 2025-06-02
-		const int istep = -1;
-		const int out_label = 1; // 1 means .txt while 2 means .dat
-		const bool out_app_flag = 0;
+        // mohan add 2025-06-02
+        const int istep = -1;
+        const int out_label = 1; // 1 means .txt while 2 means .dat
+        const bool out_app_flag = 0;
         const bool gamma_only = PARAM.globalv.gamma_only_local;
 
-		std::string vxc_file = ModuleIO::filename_output(
-				PARAM.globalv.global_out_dir,
-				"vxc","nao",ik,kv.ik2iktot,nspin,kv.get_nkstot(),
-				out_label,out_app_flag,gamma_only,istep);
+        std::string vxc_file = ModuleIO::filename_output(
+                PARAM.globalv.global_out_dir,
+                "vxc","nao",ik,kv.ik2iktot,nspin,kv.get_nkstot(),
+                out_label,out_app_flag,gamma_only,istep);
 
         ModuleIO::save_mat(istep,
                            vxc_tot_k_mo.data(),
diff --git a/source/source_io/module_hs/write_vxc_lip.hpp b/source/source_io/module_hs/write_vxc_lip.hpp
index 546320f91ea..22943d01ebc 100644
--- a/source/source_io/module_hs/write_vxc_lip.hpp
+++ b/source/source_io/module_hs/write_vxc_lip.hpp
@@ -67,10 +67,10 @@ namespace ModuleIO
         assert(nbands >= 0);
 #endif
         std::vector<FPTYPE> e(nbands, 0.0);
-		for (int i = 0; i < nbands; ++i) 
-		{
-			e[i] = get_real(mat_mo[i * nbands + i]);
-		}
+        for (int i = 0; i < nbands; ++i) 
+        {
+            e[i] = get_real(mat_mo[i * nbands + i]);
+        }
         return e;
     }
 
@@ -79,11 +79,11 @@ namespace ModuleIO
     const std::vector<std::complex<FPTYPE>>& mat_mo, const ModuleBase::matrix& wg)
     {
         FPTYPE e = 0.0;
-		for (int i = 0; i < nbands; ++i) 
-		{
-			e += get_real(mat_mo[i * nbands + i]) * (FPTYPE)wg(ik, i);
-		}
-		return e;
+        for (int i = 0; i < nbands; ++i) 
+        {
+            e += get_real(mat_mo[i * nbands + i]) * (FPTYPE)wg(ik, i);
+        }
+        return e;
     }
 
     template <typename FPTYPE>
@@ -91,11 +91,11 @@ namespace ModuleIO
     const ModuleBase::matrix& wg)
     {
         FPTYPE e = 0.0;
-		for (int i = 0; i < orbital_energy.size(); ++i) 
-		{
-			e += orbital_energy[i] * (FPTYPE)wg(ik, i);
-		}
-		return e;
+        for (int i = 0; i < orbital_energy.size(); ++i) 
+        {
+            e += orbital_energy[i] * (FPTYPE)wg(ik, i);
+        }
+        return e;
     }
 
     /// @brief  write the Vxc matrix in KS orbital representation, usefull for GW calculation
@@ -189,14 +189,14 @@ namespace ModuleIO
 #if((defined __LCAO)&&(defined __EXX) && !(defined __CUDA)&& !(defined __ROCM))
             if (cal_exx)
             {
-				for (int n = 0; n < naos; ++n) 
-				{
-					for (int m = 0; m < naos; ++m) 
-					{
-						vexx_k_ao[n * naos + m] += (T)hybrid_alpha 
-							* exx_lip.get_exx_matrix()[ik][m][n];
-					}
-				}
+                for (int n = 0; n < naos; ++n) 
+                {
+                    for (int m = 0; m < naos; ++m) 
+                    {
+                        vexx_k_ao[n * naos + m] += (T)hybrid_alpha 
+                            * exx_lip.get_exx_matrix()[ik][m][n];
+                    }
+                }
                 std::vector<T> vexx_k_mo = cVc(vexx_k_ao.data(), &(exx_lip.get_hvec()(ik, 0, 0)), naos, nbands);
                 Parallel_Reduce::reduce_pool(vexx_k_mo.data(), nbands * nbands);
                 e_orb_exx.emplace_back(orbital_energy(ik, nbands, vexx_k_mo));
@@ -217,9 +217,9 @@ namespace ModuleIO
                 out_label,out_app_flag,gamma_only,istep);
              
             ModuleIO::save_mat(istep, vxc_tot_k_mo.data(), nbands, 
-		    false, PARAM.inp.out_ndigits, true, 
-		    out_app_flag, vxc_file, 
-		    p2d_serial, drank, false);
+            false, PARAM.inp.out_ndigits, true, 
+            out_app_flag, vxc_file, 
+            p2d_serial, drank, false);
 
             e_orb_tot.emplace_back(orbital_energy(ik, nbands, vxc_tot_k_mo));
         }
diff --git a/source/source_io/module_ml/io_npz.cpp b/source/source_io/module_ml/io_npz.cpp
index 87901676f3a..832b8fb2eb2 100644
--- a/source/source_io/module_ml/io_npz.cpp
+++ b/source/source_io/module_ml/io_npz.cpp
@@ -72,9 +72,9 @@ void read_mat_npz(const Parallel_Orbitals* paraV,
                     temp = element.erase(temp);
                 }
                 else
-				{
-					temp++;
-				}
+                {
+                    temp++;
+                }
             }
             int z = 0;
             for(int j=0; j!=ModuleBase::element_name.size(); j++)
@@ -367,9 +367,9 @@ void output_mat_npz_impl(const UnitCell& ucell, std::string& zipname, const hami
                     temp = element.erase(temp);
                 }
                 else
-				{
-					temp++;
-				}
+                {
+                    temp++;
+                }
             }
             int z = 0;
             for(int j=0; j!=ModuleBase::element_name.size(); j++)
diff --git a/source/source_io/module_mulliken/output_dmk.h b/source/source_io/module_mulliken/output_dmk.h
index 6a3e7035e94..266c0511b08 100644
--- a/source/source_io/module_mulliken/output_dmk.h
+++ b/source/source_io/module_mulliken/output_dmk.h
@@ -11,9 +11,9 @@ class Output_DMK
 {
   public:
     Output_DMK(module_dm::DensityMatrix<TK, double>* p_DM, 
-		    Parallel_Orbitals* ParaV, 
-		    int nspin, 
-		    int nks);
+            Parallel_Orbitals* ParaV, 
+            int nspin, 
+            int nks);
 
     TK* get_dmk(int ik);
 
diff --git a/source/source_io/module_mulliken/output_mulliken.cpp b/source/source_io/module_mulliken/output_mulliken.cpp
index b1ebe272d01..d477c0fa1e5 100644
--- a/source/source_io/module_mulliken/output_mulliken.cpp
+++ b/source/source_io/module_mulliken/output_mulliken.cpp
@@ -20,7 +20,7 @@ Output_Mulliken<TK>::Output_Mulliken(Output_Sk<TK>* output_sk,
                                      const std::vector<int>& isk,
                                      int nspin)
     : output_sk_(output_sk), output_dmk_(output_dmk), 
-	ParaV_(ParaV), cell_index_(cell_index), isk_(isk), nspin_(nspin)
+    ParaV_(ParaV), cell_index_(cell_index), isk_(isk), nspin_(nspin)
 {
     this->set_nspin(nspin);
     this->set_ParaV(ParaV);
@@ -87,9 +87,9 @@ void Output_Mulliken<TK>::write_mulliken_nspin1(int istep,
     {
         /// header of the table
         std::string atom_label = this->cell_index_->get_atom_label(iat);
-	os << " ------------------" << std::endl;
-	os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
-	os << " ------------------" << std::endl;
+    os << " ------------------" << std::endl;
+    os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
+    os << " ------------------" << std::endl;
         os << FmtCore::format("%14s", std::string("zeta"))
            << FmtCore::format("%10s", std::string("spin1")) << std::endl;
 
@@ -102,7 +102,7 @@ void Output_Mulliken<TK>::write_mulliken_nspin1(int istep,
                 for (int M = 0; M < (2 * L + 1); M++)
                 {
                     os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) 
-		       << fmt_of_Z.format(Z+1)
+               << fmt_of_Z.format(Z+1)
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 0, L, Z, M}]) << std::endl;
                 }
                 // sum over m
@@ -160,14 +160,14 @@ void Output_Mulliken<TK>::write_mulliken_nspin2(int istep,
     {
         /// header of the table
         std::string atom_label = this->cell_index_->get_atom_label(iat);
-	os << " ------------------" << std::endl;
-	os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
-	os << " ------------------" << std::endl;
+    os << " ------------------" << std::endl;
+    os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
+    os << " ------------------" << std::endl;
         os << FmtCore::format("%14s", std::string("zeta"))
            << FmtCore::format("%10s", std::string("spin1")) 
-	   << FmtCore::format("%10s", std::string("spin2"))
+       << FmtCore::format("%10s", std::string("spin2"))
            << FmtCore::format("%10s", std::string("sum")) 
-	   << FmtCore::format("%10s", std::string("diff")) << std::endl;
+       << FmtCore::format("%10s", std::string("diff")) << std::endl;
 
         /// loop of L
         for (int L = 0; L <= this->cell_index_->get_maxL(iat); L++)
@@ -178,7 +178,7 @@ void Output_Mulliken<TK>::write_mulliken_nspin2(int istep,
                 for (int M = 0; M < (2 * L + 1); M++)
                 {
                     os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) 
-		       << fmt_of_Z.format(Z+1) // be careful, Z+1, modified by mohan 2026-02-21
+               << fmt_of_Z.format(Z+1) // be careful, Z+1, modified by mohan 2026-02-21
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 0, L, Z, M}])
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 1, L, Z, M}])
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 0, L, Z, M}]
@@ -201,21 +201,21 @@ void Output_Mulliken<TK>::write_mulliken_nspin2(int istep,
                 {
                     os << fmt_of_sum.format(std::string(" sum m"))
                        << fmt_of_chg.format(sum_over_m[0]) 
-		       << fmt_of_chg.format(sum_over_m[1])
+               << fmt_of_chg.format(sum_over_m[1])
                        << fmt_of_chg.format(sum_over_m[0] + sum_over_m[1])
                        << fmt_of_chg.format(sum_over_m[0] - sum_over_m[1]) << std::endl;
                 }
             }
             os << fmt_of_sum.format(std::string(" sum mz"))
                << fmt_of_chg.format(sum_over_m_and_z[0]) 
-	       << fmt_of_chg.format(sum_over_m_and_z[1])
+           << fmt_of_chg.format(sum_over_m_and_z[1])
                << fmt_of_chg.format(sum_over_m_and_z[0] + sum_over_m_and_z[1])
                << fmt_of_chg.format(sum_over_m_and_z[0] - sum_over_m_and_z[1]) << std::endl;
             os << std::endl;
         }
         os << fmt_of_sum.format(std::string(" sum lmz"))
            << fmt_of_chg.format(atom_chg[iat][0]) 
-	   << fmt_of_chg.format(atom_chg[iat][1])
+       << fmt_of_chg.format(atom_chg[iat][1])
            << fmt_of_chg.format(atom_chg[iat][0] + atom_chg[iat][1])
            << fmt_of_chg.format(atom_chg[iat][0] - atom_chg[iat][1]) << std::endl;
         os << std::endl;
@@ -251,9 +251,9 @@ void Output_Mulliken<TK>::write_mulliken_nspin4(int istep,
     {
         /// header of the table
         std::string atom_label = this->cell_index_->get_atom_label(iat);
-	os << " ------------------" << std::endl;
-	os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
-	os << " ------------------" << std::endl;
+    os << " ------------------" << std::endl;
+    os << " Atom " << iat+1 << " is " << atom_label << std::endl; 
+    os << " ------------------" << std::endl;
         os << FmtCore::format("%14s", std::string("zeta"))
            << FmtCore::format("%10s", std::string("spin1")) 
            << FmtCore::format("%10s", std::string("spin2"))
@@ -269,7 +269,7 @@ void Output_Mulliken<TK>::write_mulliken_nspin4(int istep,
                 for (int M = 0; M < (2 * L + 1); M++)
                 {
                     os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) 
-		       << fmt_of_Z.format(Z+1)
+               << fmt_of_Z.format(Z+1)
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 0, L, Z, M}])
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 1, L, Z, M}])
                        << fmt_of_chg.format(orb_chg[std::vector<int>{iat, 2, L, Z, M}])
@@ -289,23 +289,23 @@ void Output_Mulliken<TK>::write_mulliken_nspin4(int istep,
                 {
                     os << fmt_of_sum.format(std::string(" sum m"))
                        << fmt_of_chg.format(sum_over_m[0]) 
-		       << fmt_of_chg.format(sum_over_m[1])
+               << fmt_of_chg.format(sum_over_m[1])
                        << fmt_of_chg.format(sum_over_m[2]) 
-		       << fmt_of_chg.format(sum_over_m[3]) << std::endl;
+               << fmt_of_chg.format(sum_over_m[3]) << std::endl;
                 }
             }
             os << fmt_of_sum.format(std::string(" sum mz"))
                << fmt_of_chg.format(sum_over_m_and_z[0]) 
-	       << fmt_of_chg.format(sum_over_m_and_z[1])
+           << fmt_of_chg.format(sum_over_m_and_z[1])
                << fmt_of_chg.format(sum_over_m_and_z[2]) 
-	       << fmt_of_chg.format(sum_over_m_and_z[3]) << std::endl;
+           << fmt_of_chg.format(sum_over_m_and_z[3]) << std::endl;
             os << std::endl;
         }
         os << fmt_of_sum.format(std::string(" sum lmz"))
            << fmt_of_chg.format(atom_chg[iat][0]) 
-	   << fmt_of_chg.format(atom_chg[iat][1])
+       << fmt_of_chg.format(atom_chg[iat][1])
            << fmt_of_chg.format(atom_chg[iat][2]) 
-	   << fmt_of_chg.format(atom_chg[iat][3]) << std::endl;
+       << fmt_of_chg.format(atom_chg[iat][3]) << std::endl;
         os << std::endl;
         os << std::left << " total charge    on atom " << iat+1 << " "
            << fmt_of_chg.format(atom_chg[iat][0]) << std::endl;
diff --git a/source/source_io/module_output/cal_test.cpp b/source/source_io/module_output/cal_test.cpp
index 44cbe5e40d2..2a7339bf1b9 100644
--- a/source/source_io/module_output/cal_test.cpp
+++ b/source/source_io/module_output/cal_test.cpp
@@ -46,80 +46,80 @@ double Cal_Test::meigts123=0.0;
 double Cal_Test::mtot=0.0;
 
 void Cal_Test::test_memory(const int nat,
-						   const int ntype,
-						   const ModuleBase::Matrix3& GGT,
-						   const ModulePW::PW_Basis* rhopw, 
-						   const ModulePW::PW_Basis_K* wfcpw, 
-						   const std::string chr_mixing_mode, 
-						   const int chr_mixing_ndim)
+                           const int ntype,
+                           const ModuleBase::Matrix3& GGT,
+                           const ModulePW::PW_Basis* rhopw, 
+                           const ModulePW::PW_Basis_K* wfcpw, 
+                           const std::string chr_mixing_mode, 
+                           const int chr_mixing_ndim)
 {
-	ModuleBase::TITLE("Cal_Test","test_memory");
-
-	const int ngmw = Cal_Test::cal_np(GGT,wfcpw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
-	const int ngmc = Cal_Test::cal_np(GGT,rhopw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
-
-	std::cout << " number of atoms = " << nat << std::endl;
-	std::cout << " plane wave number for wave functions = " << ngmw << std::endl;
-	std::cout << " plane wave number for chage density  = " << ngmc << std::endl;
-
-	mporter = ModuleBase::Memory::calculate_mem ( rhopw->nxyz, "double");
-
-	mrho = mporter;
-	mrho_save = mrho;
-	mrho_core = mrho;
-
-	// (2) memory for charge mixing
-	std::cout << " Mixing mode = " << chr_mixing_mode << std::endl;
-	if(chr_mixing_mode == "pulay")
-	{
-		std::cout << " Mixing dimension = " << chr_mixing_ndim << std::endl;
-		mRrho = chr_mixing_ndim * mrho;
-		mdRrho = (chr_mixing_ndim-1) * mrho;
-		mdrho = (chr_mixing_ndim-1) * mrho;
-		mrho_save2 = mrho;
+    ModuleBase::TITLE("Cal_Test","test_memory");
+
+    const int ngmw = Cal_Test::cal_np(GGT,wfcpw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
+    const int ngmc = Cal_Test::cal_np(GGT,rhopw->ggecut, rhopw->nx, rhopw->ny, rhopw->nz);
+
+    std::cout << " number of atoms = " << nat << std::endl;
+    std::cout << " plane wave number for wave functions = " << ngmw << std::endl;
+    std::cout << " plane wave number for chage density  = " << ngmc << std::endl;
+
+    mporter = ModuleBase::Memory::calculate_mem ( rhopw->nxyz, "double");
+
+    mrho = mporter;
+    mrho_save = mrho;
+    mrho_core = mrho;
+
+    // (2) memory for charge mixing
+    std::cout << " Mixing mode = " << chr_mixing_mode << std::endl;
+    if(chr_mixing_mode == "pulay")
+    {
+        std::cout << " Mixing dimension = " << chr_mixing_ndim << std::endl;
+        mRrho = chr_mixing_ndim * mrho;
+        mdRrho = (chr_mixing_ndim-1) * mrho;
+        mdrho = (chr_mixing_ndim-1) * mrho;
+        mrho_save2 = mrho;
 //		std::cout << " Memory for pulay mixing: " << mrho << " MB" << std::endl;	
-	}
-
-	mvltot = mrho;
-	mvr = mrho;
-	mvrs = mrho;
-	mvrs1 = mrho;
-	mvnew = mrho;
-
-	mrhog = ModuleBase::Memory::calculate_mem( ngmc, "cdouble");
-	mrhog_save = ModuleBase::Memory::calculate_mem( ngmc, "cdouble");
-	mrhog_core = ModuleBase::Memory::calculate_mem( ngmc, "cdouble"); 
-	
-	mhs = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*PARAM.globalv.nlocal, "double" );
-	mwf = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*PARAM.inp.nbands, "double" );
-	mnonzero = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*(PARAM.globalv.nlocal+1)/2, "bool");
+    }
+
+    mvltot = mrho;
+    mvr = mrho;
+    mvrs = mrho;
+    mvrs1 = mrho;
+    mvnew = mrho;
+
+    mrhog = ModuleBase::Memory::calculate_mem( ngmc, "cdouble");
+    mrhog_save = ModuleBase::Memory::calculate_mem( ngmc, "cdouble");
+    mrhog_core = ModuleBase::Memory::calculate_mem( ngmc, "cdouble"); 
+    
+    mhs = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*PARAM.globalv.nlocal, "double" );
+    mwf = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*PARAM.inp.nbands, "double" );
+    mnonzero = ModuleBase::Memory::calculate_mem( PARAM.globalv.nlocal*(PARAM.globalv.nlocal+1)/2, "bool");
 // mohan comment out 2021-02-11
 //	mspar_hsrho = Memory::calculate_mem( Hnnz*3, "double");
-	
-	mgvec = ModuleBase::Memory::calculate_mem( ngmc * 3 * 2, "double" );
-	mig2fftw = ModuleBase::Memory::calculate_mem( ngmw , "int");  
-	mig2fftc = ModuleBase::Memory::calculate_mem( ngmc , "int");  
-	mgg = ModuleBase::Memory::calculate_mem( ngmc, "double");
-	mig123 = ModuleBase::Memory::calculate_mem( ngmc*3, "int");
-	mstrucFac = ModuleBase::Memory::calculate_mem( ntype*ngmc, "cdouble");
-	meigts123 = ModuleBase::Memory::calculate_mem( nat * (2*rhopw->nx+1+2*rhopw->ny+1+2*rhopw->nz+1), "cdouble");
-
-	//(3) Memory for H,S matrix.
-	std::cout << " NLOCAL = " << PARAM.globalv.nlocal << std::endl;
-	std::cout << " NBANDS = " << PARAM.inp.nbands << std::endl;
-
-	std::cout << " Memory for H,S matrix ( " 
-		<< PARAM.globalv.nlocal << ", "
-		<< PARAM.globalv.nlocal << ") = "
-		<< mhs << " MB" << std::endl;
-	
-	//(4) Memory for wave functions.
-	std::cout << " Memory for wave functions ( " 
-		<< PARAM.globalv.nlocal << ", "
-		<< PARAM.inp.nbands << ") = "
-		<< mwf << " MB" << std::endl;
-
-	print_mem(1);
+    
+    mgvec = ModuleBase::Memory::calculate_mem( ngmc * 3 * 2, "double" );
+    mig2fftw = ModuleBase::Memory::calculate_mem( ngmw , "int");  
+    mig2fftc = ModuleBase::Memory::calculate_mem( ngmc , "int");  
+    mgg = ModuleBase::Memory::calculate_mem( ngmc, "double");
+    mig123 = ModuleBase::Memory::calculate_mem( ngmc*3, "int");
+    mstrucFac = ModuleBase::Memory::calculate_mem( ntype*ngmc, "cdouble");
+    meigts123 = ModuleBase::Memory::calculate_mem( nat * (2*rhopw->nx+1+2*rhopw->ny+1+2*rhopw->nz+1), "cdouble");
+
+    //(3) Memory for H,S matrix.
+    std::cout << " NLOCAL = " << PARAM.globalv.nlocal << std::endl;
+    std::cout << " NBANDS = " << PARAM.inp.nbands << std::endl;
+
+    std::cout << " Memory for H,S matrix ( " 
+        << PARAM.globalv.nlocal << ", "
+        << PARAM.globalv.nlocal << ") = "
+        << mhs << " MB" << std::endl;
+    
+    //(4) Memory for wave functions.
+    std::cout << " Memory for wave functions ( " 
+        << PARAM.globalv.nlocal << ", "
+        << PARAM.inp.nbands << ") = "
+        << mwf << " MB" << std::endl;
+
+    print_mem(1);
 //	print_mem(8);
 //	print_mem(16);
 
@@ -129,15 +129,15 @@ void Cal_Test::test_memory(const int nat,
 //		print_mem(64);
 //	}
 
-	return;
+    return;
 }
 
 //! compute the number of plane waves
 int Cal_Test::cal_np(const ModuleBase::Matrix3& GGT,
-				     const double &ggcut, 
-					 const int &n1, 
-					 const int &n2, 
-					 const int &n3)
+                     const double &ggcut, 
+                     const int &n1, 
+                     const int &n2, 
+                     const int &n3)
 {
 
 /*
@@ -151,78 +151,78 @@ int Cal_Test::cal_np(const ModuleBase::Matrix3& GGT,
     assert(n2>=0);
     assert(n3>=0);
 
-	int ibox[3]={0};
-
-	// set the center at origin point.
-	ibox[0] = int(n1 / 2.0) + 1;
-	ibox[1] = int(n2 / 2.0) + 1;
-	ibox[2] = int(n3 / 2.0) + 1;
-	// get the number of plane wave within 'gcut'
-	int ng = 0;
-	for (int i = -ibox[0]; i <= ibox[0]; i++)
-	{
-		for (int j = -ibox[1]; j <= ibox[1]; j++)
-		{
-			for (int k = -ibox[2]; k <= ibox[2]; k++)
-			{
-				ModuleBase::Vector3<double> f(i,j,k);
-				// g2= |f|^2 in the unit of (2Pi/lat0)^2
-				double g2 = f * (GGT * f);
-
-				// gcut is from input.
-				if (g2 <= ggcut)
-				{
-					ng++;
-				}
-			}
-		}
-	}
-	return ng;
+    int ibox[3]={0};
+
+    // set the center at origin point.
+    ibox[0] = int(n1 / 2.0) + 1;
+    ibox[1] = int(n2 / 2.0) + 1;
+    ibox[2] = int(n3 / 2.0) + 1;
+    // get the number of plane wave within 'gcut'
+    int ng = 0;
+    for (int i = -ibox[0]; i <= ibox[0]; i++)
+    {
+        for (int j = -ibox[1]; j <= ibox[1]; j++)
+        {
+            for (int k = -ibox[2]; k <= ibox[2]; k++)
+            {
+                ModuleBase::Vector3<double> f(i,j,k);
+                // g2= |f|^2 in the unit of (2Pi/lat0)^2
+                double g2 = f * (GGT * f);
+
+                // gcut is from input.
+                if (g2 <= ggcut)
+                {
+                    ng++;
+                }
+            }
+        }
+    }
+    return ng;
 }
 
 void Cal_Test::print_mem(const int &nproc)
 {
-	std::cout << " ========================: " << std::endl;
-	mtot = 0.0;
-
-	mtot += mporter + mrho + mrho_save + mrho_core + mRrho +
-	mdRrho + mdrho + mrho_save2 + mvltot + mvr +
-	mvrs + mvrs1 + mvnew + mrhog + mrhog_save + mrhog_core +
-	mgvec + mgg + mig2fftw + mig2fftc + mig123 +
-	mstrucFac + meigts123; 
-	mtot += mwf + mhs;
-
-	std::cout << " If you use " << nproc << " processors: " << std::endl;
-	std::cout << " MEMORY FOR porter       : " << std::setw(15) << mporter/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rho          : " << std::setw(15) << mrho/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rho_save     : " << std::setw(15) << mrho_save/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rho_core     : " << std::setw(15) << mrho_core/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR Rrho         : " << std::setw(15) << mRrho/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR dRrho        : " << std::setw(15) << mdRrho/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR drho         : " << std::setw(15) << mdrho/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rho_save2    : " << std::setw(15) << mrho_save2/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR vltot        : " << std::setw(15) << mvltot/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR vr           : " << std::setw(15) << mvr/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR vrs          : " << std::setw(15) << mvrs/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR vrs1         : " << std::setw(15) << mvrs1/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR vrnew        : " << std::setw(15) << mvnew/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rhog         : " << std::setw(15) << mrhog/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rhog_save    : " << std::setw(15) << mrhog_save/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR rhog_core    : " << std::setw(15) << mrhog_core/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR H, S matrix  : " << std::setw(15) << mhs/nproc  << " MB" << std::endl;
-	std::cout << " MEMORY FOR wave function: " << std::setw(15) << mwf/nproc  << " MB" << std::endl;
-	std::cout << " MEMORY FOR spar H,S,rho : " << std::setw(15) << mspar_hsrho  << " MB" << std::endl;
-	std::cout << " MEMORY FOR nonzero      : " << std::setw(15) << mnonzero << " MB" << std::endl;
-	std::cout << " MEMORY FOR g vectors    : " << std::setw(15) << mgvec/nproc  << " MB" << std::endl;
-	std::cout << " MEMORY FOR gg           : " << std::setw(15) << mgg/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR fftw index   : " << std::setw(15) << mig2fftw/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR fftc index   : " << std::setw(15) << mig2fftc/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR ig123        : " << std::setw(15) << mig123/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR strucFac     : " << std::setw(15) << mstrucFac/nproc << " MB" << std::endl;
-	std::cout << " MEMORY FOR eigts1,2,3   : " << std::setw(15) << meigts123/nproc << " MB" << std::endl;
-	std::cout << " TOTAL MEMORY            : " << std::setw(15) << mtot/nproc << " MB" << std::endl;
-	
-	std::cout << " MEMORY FOR nonzero      : " << std::setw(15) 
+    std::cout << " ========================: " << std::endl;
+    mtot = 0.0;
+
+    mtot += mporter + mrho + mrho_save + mrho_core + mRrho +
+    mdRrho + mdrho + mrho_save2 + mvltot + mvr +
+    mvrs + mvrs1 + mvnew + mrhog + mrhog_save + mrhog_core +
+    mgvec + mgg + mig2fftw + mig2fftc + mig123 +
+    mstrucFac + meigts123; 
+    mtot += mwf + mhs;
+
+    std::cout << " If you use " << nproc << " processors: " << std::endl;
+    std::cout << " MEMORY FOR porter       : " << std::setw(15) << mporter/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rho          : " << std::setw(15) << mrho/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rho_save     : " << std::setw(15) << mrho_save/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rho_core     : " << std::setw(15) << mrho_core/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR Rrho         : " << std::setw(15) << mRrho/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR dRrho        : " << std::setw(15) << mdRrho/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR drho         : " << std::setw(15) << mdrho/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rho_save2    : " << std::setw(15) << mrho_save2/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR vltot        : " << std::setw(15) << mvltot/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR vr           : " << std::setw(15) << mvr/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR vrs          : " << std::setw(15) << mvrs/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR vrs1         : " << std::setw(15) << mvrs1/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR vrnew        : " << std::setw(15) << mvnew/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rhog         : " << std::setw(15) << mrhog/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rhog_save    : " << std::setw(15) << mrhog_save/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR rhog_core    : " << std::setw(15) << mrhog_core/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR H, S matrix  : " << std::setw(15) << mhs/nproc  << " MB" << std::endl;
+    std::cout << " MEMORY FOR wave function: " << std::setw(15) << mwf/nproc  << " MB" << std::endl;
+    std::cout << " MEMORY FOR spar H,S,rho : " << std::setw(15) << mspar_hsrho  << " MB" << std::endl;
+    std::cout << " MEMORY FOR nonzero      : " << std::setw(15) << mnonzero << " MB" << std::endl;
+    std::cout << " MEMORY FOR g vectors    : " << std::setw(15) << mgvec/nproc  << " MB" << std::endl;
+    std::cout << " MEMORY FOR gg           : " << std::setw(15) << mgg/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR fftw index   : " << std::setw(15) << mig2fftw/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR fftc index   : " << std::setw(15) << mig2fftc/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR ig123        : " << std::setw(15) << mig123/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR strucFac     : " << std::setw(15) << mstrucFac/nproc << " MB" << std::endl;
+    std::cout << " MEMORY FOR eigts1,2,3   : " << std::setw(15) << meigts123/nproc << " MB" << std::endl;
+    std::cout << " TOTAL MEMORY            : " << std::setw(15) << mtot/nproc << " MB" << std::endl;
+    
+    std::cout << " MEMORY FOR nonzero      : " << std::setw(15) 
      << (double)PARAM.globalv.nlocal*(PARAM.globalv.nlocal+1)/1028/1028/2.0/nproc 
      << " MB" << std::endl; 
 }
diff --git a/source/source_io/module_output/cal_test.h b/source/source_io/module_output/cal_test.h
index 665d3f95c11..34fa69015aa 100644
--- a/source/source_io/module_output/cal_test.h
+++ b/source/source_io/module_output/cal_test.h
@@ -5,62 +5,62 @@
 
 namespace Cal_Test
 {
-	void test_memory(const int nat,
-					const int ntype,
-					const ModuleBase::Matrix3& GGT,
-					const ModulePW::PW_Basis* rhopw,
-		            const ModulePW::PW_Basis_K* wfcpw,
-		            const std::string chr_mixing_mode,
-		            const int chr_mixing_ndim);
+    void test_memory(const int nat,
+                    const int ntype,
+                    const ModuleBase::Matrix3& GGT,
+                    const ModulePW::PW_Basis* rhopw,
+                    const ModulePW::PW_Basis_K* wfcpw,
+                    const std::string chr_mixing_mode,
+                    const int chr_mixing_ndim);
 
-	int cal_np(const ModuleBase::Matrix3& GGT,
-			   const double &ggcut, 
-			   const int &n1, 
-			   const int &n2, 
-			   const int &n3);
+    int cal_np(const ModuleBase::Matrix3& GGT,
+               const double &ggcut, 
+               const int &n1, 
+               const int &n2, 
+               const int &n3);
 
-	void print_mem(const int &nproc);
+    void print_mem(const int &nproc);
 
-	extern double mporter;
+    extern double mporter;
 
-	// about charge density.
-	extern double mrho;
-	extern double mrho_save;
-	extern double mrho_core;
+    // about charge density.
+    extern double mrho;
+    extern double mrho_save;
+    extern double mrho_core;
 
-	// about pulay mixing.
-	extern double mRrho;
-	extern double mdRrho;
-	extern double mdrho;
-	extern double mrho_save2;
+    // about pulay mixing.
+    extern double mRrho;
+    extern double mdRrho;
+    extern double mdrho;
+    extern double mrho_save2;
 
-	// about potential on FFT grid.
-	extern double mvltot;
-	extern double mvr;
-	extern double mvrs;
-	extern double mvrs1;
-	extern double mvnew;
+    // about potential on FFT grid.
+    extern double mvltot;
+    extern double mvr;
+    extern double mvrs;
+    extern double mvrs1;
+    extern double mvnew;
 
-	// about charge in g space.
-	extern double mrhog;
-	extern double mrhog_save;
-	extern double mrhog_core;	
-	
-	// about others.
-	extern double mhs;
-	extern double mwf;
-	extern double mnonzero;
-	extern double mspar_hsrho;
-	
-	extern double mgvec;
-	extern double mig2fftw;
-	extern double mig2fftc;
-	extern double mgg;
-	extern double mig123;
-	extern double mstrucFac;
-	extern double meigts123;
+    // about charge in g space.
+    extern double mrhog;
+    extern double mrhog_save;
+    extern double mrhog_core;	
+    
+    // about others.
+    extern double mhs;
+    extern double mwf;
+    extern double mnonzero;
+    extern double mspar_hsrho;
+    
+    extern double mgvec;
+    extern double mig2fftw;
+    extern double mig2fftc;
+    extern double mgg;
+    extern double mig123;
+    extern double mstrucFac;
+    extern double meigts123;
 
-	extern double mtot;
+    extern double mtot;
 
 }
 #endif
diff --git a/source/source_io/module_output/output_log.cpp b/source/source_io/module_output/output_log.cpp
index 4c11edfe286..a642f8b7322 100644
--- a/source/source_io/module_output/output_log.cpp
+++ b/source/source_io/module_output/output_log.cpp
@@ -262,17 +262,17 @@ void print_force(std::ofstream& ofs_running,
                  /*nrows=*/atom_label.size(), 
                  /*formats=*/{"%8s", "%20.10f", "%20.10f", "%20.10f"}, 
                  /*indent*/1,
-			     {FmtTable::Align::RIGHT,FmtTable::Align::RIGHT});
+                 {FmtTable::Align::RIGHT,FmtTable::Align::RIGHT});
 
 
-	fmt << atom_label << force_x << force_y << force_z;
-	table = fmt.str();
+    fmt << atom_label << force_x << force_y << force_z;
+    table = fmt.str();
     ofs_running << table; 
 
-	if (PARAM.inp.test_force) 
-	{ 
-		std::cout << table;
-	}
+    if (PARAM.inp.test_force) 
+    { 
+        std::cout << table;
+    }
 }
 
 void print_force(std::ofstream& ofs, const MDCell& cell, const std::string& name)
diff --git a/source/source_io/module_output/output_log.h b/source/source_io/module_output/output_log.h
index 0a12869a449..8b6c84cbe96 100644
--- a/source/source_io/module_output/output_log.h
+++ b/source/source_io/module_output/output_log.h
@@ -73,10 +73,10 @@ void print_force(std::ofstream& ofs, const MDCell& cell, const std::string& name
 /// @param f stress components
 /// @param ry true if the unit of force is a.u.
 void print_stress(const std::string& name, 
-		const ModuleBase::matrix& scs, 
-		const bool screen, 
-		const bool ry,
-		std::ofstream &ofs);
+        const ModuleBase::matrix& scs, 
+        const bool screen, 
+        const bool ry,
+        std::ofstream &ofs);
 
 /// @brief write head for scf iteration
 /// @param ofs_running output stream
diff --git a/source/source_io/module_output/print_info.h b/source/source_io/module_output/print_info.h
index f7917da9fb9..3f4da0299a3 100644
--- a/source/source_io/module_output/print_info.h
+++ b/source/source_io/module_output/print_info.h
@@ -10,8 +10,8 @@ namespace ModuleIO
 {
 // print out to screen about the readin parameters
 void print_parameters(
-	const UnitCell& ucell, 
-	K_Vectors& kv,
+    const UnitCell& ucell, 
+    K_Vectors& kv,
     const Input_para& inp);
 
 void print_time(time_t& time_start, time_t& time_finish);
diff --git a/source/source_io/module_output/read_cube.cpp b/source/source_io/module_output/read_cube.cpp
index 3e3f17780e3..89301404607 100644
--- a/source/source_io/module_output/read_cube.cpp
+++ b/source/source_io/module_output/read_cube.cpp
@@ -173,13 +173,13 @@ bool ModuleIO::read_cube(const std::string& file,
 
     if (!ifs) 
     { 
-	    return false; 
+        return false; 
     }
 
     comment.resize(2);
     for (auto& c : comment) 
     { 
-	    std::getline(ifs, c); 
+        std::getline(ifs, c); 
     }
 
     ifs >> natom;
diff --git a/source/source_io/module_output/write_orb_info.h b/source/source_io/module_output/write_orb_info.h
index c759a3b2d88..3a035f5679a 100644
--- a/source/source_io/module_output/write_orb_info.h
+++ b/source/source_io/module_output/write_orb_info.h
@@ -4,7 +4,7 @@
 
 namespace ModuleIO
 {
-	void write_orb_info(const UnitCell* ucell);
+    void write_orb_info(const UnitCell* ucell);
 }
 
 #endif
diff --git a/source/source_io/module_parameter/parameter.h b/source/source_io/module_parameter/parameter.h
index b6f54f7a28a..3ebfbd24f4d 100644
--- a/source/source_io/module_parameter/parameter.h
+++ b/source/source_io/module_parameter/parameter.h
@@ -53,9 +53,9 @@ extern Parameter PARAM;
 // temperarily put here
 namespace GlobalV
 {
-	extern int NPROC;
-	extern int MY_RANK;
-	extern std::ofstream ofs_running;
-	extern std::ofstream ofs_warning;
+    extern int NPROC;
+    extern int MY_RANK;
+    extern std::ofstream ofs_running;
+    extern std::ofstream ofs_warning;
 } // namespace GlobalV
 #endif
diff --git a/source/source_io/module_parameter/read_inp_out.cpp b/source/source_io/module_parameter/read_inp_out.cpp
index 212780882b8..c82ea2b70e4 100644
--- a/source/source_io/module_parameter/read_inp_out.cpp
+++ b/source/source_io/module_parameter/read_inp_out.cpp
@@ -99,15 +99,15 @@ In molecular dynamics simulations, the output frequency is controlled by out_fre
 [NOTE] In the 3.10-LTS version, the file names are SPIN1_CHG.cube and SPIN1_CHG_INI.cube, etc.)";
         item.default_value = "0 3";
         item.unit = "";
-			item.read_value = [](const Input_Item& item, Parameter& para) {
-				const size_t count = item.get_size();
-				if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_chg needs at least 1 value");
-				para.input.out_chg[0] = std::stoi(item.str_values[0]);
+            item.read_value = [](const Input_Item& item, Parameter& para) {
+                const size_t count = item.get_size();
+                if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_chg needs at least 1 value");
+                para.input.out_chg[0] = std::stoi(item.str_values[0]);
             para.input.out_chg[1] = 3;
-			if (count >= 2) try { para.input.out_chg[1] = std::stoi(item.str_values[1]); }
-			catch (const std::invalid_argument&) { /* do nothing */ }
-			catch (const std::out_of_range&) {/* do nothing */}
-		};
+            if (count >= 2) try { para.input.out_chg[1] = std::stoi(item.str_values[1]); }
+            catch (const std::invalid_argument&) { /* do nothing */ }
+            catch (const std::out_of_range&) {/* do nothing */}
+        };
         // reset value in some special case
         item.reset_value = [](const Input_Item& item, Parameter& para) {
             para.input.out_chg[0] = (para.input.calculation == "get_wf" || para.input.calculation == "get_pchg")
@@ -187,15 +187,15 @@ In molecular dynamics calculations, the output frequency is controlled by out_fr
         item.default_value = "False";
         item.unit = "";
         item.set_availability("basis_type==lcao");
-			item.read_value = [](const Input_Item& item, Parameter& para) {
-				const size_t count = item.get_size();
-				if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmk needs at least 1 value");
-				para.input.out_dmk[0] = assume_as_boolean(item.str_values[0]);
+            item.read_value = [](const Input_Item& item, Parameter& para) {
+                const size_t count = item.get_size();
+                if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmk needs at least 1 value");
+                para.input.out_dmk[0] = assume_as_boolean(item.str_values[0]);
             para.input.out_dmk[1] = 8;
-			if (count >= 2) try { para.input.out_dmk[1] = std::stoi(item.str_values[1]); }
-			catch (const std::invalid_argument&) { /* do nothing */ }
-			catch (const std::out_of_range&) {/* do nothing */}
-			};
+            if (count >= 2) try { para.input.out_dmk[1] = std::stoi(item.str_values[1]); }
+            catch (const std::invalid_argument&) { /* do nothing */ }
+            catch (const std::out_of_range&) {/* do nothing */}
+            };
         item.reset_value = [](const Input_Item& item, Parameter& para) {
             if (para.input.calculation == "get_wf" || para.input.calculation == "get_pchg")
             {
@@ -207,7 +207,7 @@ In molecular dynamics calculations, the output frequency is controlled by out_fr
     }
     {
         Input_Item item("out_dmr");
-	    item.annotation = "output density matrix DM(R) with respect to lattice vector R (with precision 8)";
+        item.annotation = "output density matrix DM(R) with respect to lattice vector R (with precision 8)";
         item.category = "Output information";
         item.type = R"(Boolean \[Integer\](optional))";
         item.description = R"(Whether to output the density matrix with Bravias lattice vector R index into files in the folder OUT.${suffix}. The files are named as dmr{s}{spin index}{g}{geometry index}{_nao} + {".csr"}. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and the sparse matrix format 'csr' is mentioned in out_hsr. Finally, if out_app_flag is set to false, the file name contains the optional 'g' index for each ionic step that may have different geometries, and if out_app_flag is set to true, the density matrix with respect to Bravias lattice vector R accumulates during ionic steps:
@@ -219,29 +219,29 @@ In molecular dynamics calculations, the output frequency is controlled by out_fr
         item.unit = "";
         item.set_availability("basis_type==lcao and gamma_only==0");
         item.read_value = [](const Input_Item& item, Parameter& para) {
-		    const size_t count = item.get_size();
-		    if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmr needs at least 1 value");
-		    para.input.out_dmr[0] = assume_as_boolean(item.str_values[0]);
-		    para.input.out_dmr[1] = 8;
-		    if (count >= 2) try { para.input.out_dmr[1] = std::stoi(item.str_values[1]); }
-		    catch (const std::invalid_argument&) { /* do nothing */ }
-		    catch (const std::out_of_range&) {/* do nothing */}
-	    };
+            const size_t count = item.get_size();
+            if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_dmr needs at least 1 value");
+            para.input.out_dmr[0] = assume_as_boolean(item.str_values[0]);
+            para.input.out_dmr[1] = 8;
+            if (count >= 2) try { para.input.out_dmr[1] = std::stoi(item.str_values[1]); }
+            catch (const std::invalid_argument&) { /* do nothing */ }
+            catch (const std::out_of_range&) {/* do nothing */}
+        };
         item.reset_value = [](const Input_Item& item, Parameter& para) {
             if (para.input.calculation == "get_wf" || para.input.calculation == "get_pchg")
             {
                 para.input.out_dmr[0] = 0;
             }
         };
-	    item.check_value = [](const Input_Item& item, const Parameter& para) {
-		    if (para.sys.gamma_only_local == true && para.input.out_dmr[0])
-		    {
-			    ModuleBase::WARNING_QUIT("ReadInput", "out_dmr is only valid for multi-k calculation");
-		    }
-	    };
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.sys.gamma_only_local == true && para.input.out_dmr[0])
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "out_dmr is only valid for multi-k calculation");
+            }
+        };
 
-	    sync_intvec(input.out_dmr, 2, 0);
-	    this->add_item(item);
+        sync_intvec(input.out_dmr, 2, 0);
+        this->add_item(item);
     }
     {
         Input_Item item("out_wfc_pw");
@@ -698,14 +698,14 @@ For binary output, each file uses the same basename as text output with a .dat s
         item.default_value = "False [8]";
         item.unit = "Ry";
         item.set_availability("basis_type==lcao");
-			item.read_value = [](const Input_Item& item, Parameter& para) {
-				const size_t count = item.get_size();
-				if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_tk needs at least 1 value");
-				para.input.out_mat_tk[0] = assume_as_boolean(item.str_values[0]);
+            item.read_value = [](const Input_Item& item, Parameter& para) {
+                const size_t count = item.get_size();
+                if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_tk needs at least 1 value");
+                para.input.out_mat_tk[0] = assume_as_boolean(item.str_values[0]);
             para.input.out_mat_tk[1] = 8;
-			if (count >= 2) try { para.input.out_mat_tk[1] = std::stoi(item.str_values[1]); }
-			catch (const std::invalid_argument&) { /* do nothing */ }
-			catch (const std::out_of_range&) {/* do nothing */}
+            if (count >= 2) try { para.input.out_mat_tk[1] = std::stoi(item.str_values[1]); }
+            catch (const std::invalid_argument&) { /* do nothing */ }
+            catch (const std::out_of_range&) {/* do nothing */}
         };
         sync_intvec(input.out_mat_tk, 2, 0);
         this->add_item(item);
@@ -1261,14 +1261,14 @@ For binary output, each file uses the same basename as text output with a .dat s
         item.default_value = "False 8";
         item.unit = "";
         item.set_availability("basis_type==lcao");
-			item.read_value = [](const Input_Item& item, Parameter& para) {
-				const size_t count = item.get_size();
-				if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_l needs at least 1 value");
-				para.input.out_mat_l[0] = assume_as_boolean(item.str_values[0]);
+            item.read_value = [](const Input_Item& item, Parameter& para) {
+                const size_t count = item.get_size();
+                if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_l needs at least 1 value");
+                para.input.out_mat_l[0] = assume_as_boolean(item.str_values[0]);
             para.input.out_mat_l[1] = 8;
-			if (count >= 2) try { para.input.out_mat_l[1] = std::stoi(item.str_values[1]); }
-			catch (const std::invalid_argument&) { /* do nothing */ }
-			catch (const std::out_of_range&) {/* do nothing */}
+            if (count >= 2) try { para.input.out_mat_l[1] = std::stoi(item.str_values[1]); }
+            catch (const std::invalid_argument&) { /* do nothing */ }
+            catch (const std::out_of_range&) {/* do nothing */}
         };
         sync_intvec(input.out_mat_l, 2, 0);
         this->add_item(item);
diff --git a/source/source_io/module_parameter/read_input.cpp b/source/source_io/module_parameter/read_input.cpp
index a3d0359baaa..6257c6dbad3 100644
--- a/source/source_io/module_parameter/read_input.cpp
+++ b/source/source_io/module_parameter/read_input.cpp
@@ -98,40 +98,40 @@ bool ReadInput::check_mode = false;
 bool filter_nonascii_and_comment(std::ifstream& ifs,
                        std::stringstream& out_ascii_stream)
 {
-	if (!ifs.is_open()) 
-	{
-		if (!ifs) return false;
+    if (!ifs.is_open()) 
+    {
+        if (!ifs) return false;
     }
 
     std::streampos old_pos = ifs.tellg();
     ifs.clear();
     ifs.seekg(0, std::ios::beg);
 
-	char c = '\0';
-	while (ifs.get(c)) 
-	{
-		// If comment start, skip until end of line (but keep the newline)
-		if (c == '#') 
-		{
-			char d = '\0';
-			bool newline_found = false;
-			while (ifs.get(d)) 
-			{
-				if (d == '\n' || d == '\r') 
-				{
-					// preserve line break in output
-					out_ascii_stream.put('\n');
-					// If CRLF, consume the LF after CR (already wrote a single '\n')
-					if (d == '\r' && ifs.peek() == '\n') 
-					{
-						ifs.get(d); // consume '\n'
-					}
-					newline_found = true;
-					break;
-				}
+    char c = '\0';
+    while (ifs.get(c)) 
+    {
+        // If comment start, skip until end of line (but keep the newline)
+        if (c == '#') 
+        {
+            char d = '\0';
+            bool newline_found = false;
+            while (ifs.get(d)) 
+            {
+                if (d == '\n' || d == '\r') 
+                {
+                    // preserve line break in output
+                    out_ascii_stream.put('\n');
+                    // If CRLF, consume the LF after CR (already wrote a single '\n')
+                    if (d == '\r' && ifs.peek() == '\n') 
+                    {
+                        ifs.get(d); // consume '\n'
+                    }
+                    newline_found = true;
+                    break;
+                }
             }
-			if (!newline_found) 
-			{
+            if (!newline_found) 
+            {
                 // reached EOF while skipping comment
                 break;
             }
@@ -139,15 +139,15 @@ bool filter_nonascii_and_comment(std::ifstream& ifs,
         }
 
         unsigned char uc = static_cast<unsigned char>(c);
-		if (uc <= 0x7F) 
-		{
-			// ASCII character
+        if (uc <= 0x7F) 
+        {
+            // ASCII character
             out_ascii_stream.put(c);
         }
-		else 
-		{
-			// replace non-ASCII with space character
-			out_ascii_stream.put(' ');
+        else 
+        {
+            // replace non-ASCII with space character
+            out_ascii_stream.put(' ');
         }
     }
 
@@ -329,21 +329,21 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename)
 
     std::stringstream ascii_stream;
 
-	std::ifstream ifs(filename.c_str(), std::ios::in);
+    std::ifstream ifs(filename.c_str(), std::ios::in);
 
-	if (!ifs)
-	{
-		std::cout << " Can't find the INPUT file." << std::endl;
-		ModuleBase::WARNING_QUIT("Input::Init", "Error during readin parameters.", 1);
-	}
+    if (!ifs)
+    {
+        std::cout << " Can't find the INPUT file." << std::endl;
+        ModuleBase::WARNING_QUIT("Input::Init", "Error during readin parameters.", 1);
+    }
 
-	ifs.clear();
-	ifs.seekg(0);
+    ifs.clear();
+    ifs.seekg(0);
 
-	filter_nonascii_and_comment(ifs, ascii_stream);
-	ifs.clear();
+    filter_nonascii_and_comment(ifs, ascii_stream);
+    ifs.clear();
 
-	// file close after reading
+    // file close after reading
 
     int ierr = 0;
     ascii_stream.rdstate();
@@ -434,8 +434,8 @@ void ReadInput::read_txt_input(Parameter& param, const std::string& filename)
     {
         Input_Item* resetvalue_item = &(input_item.second);
         if (resetvalue_item->reset_value != nullptr) 
-		{
-			resetvalue_item->reset_value(*resetvalue_item, param);
+        {
+            resetvalue_item->reset_value(*resetvalue_item, param);
         }
     }
 
diff --git a/source/source_io/module_restart/restart.cpp b/source/source_io/module_restart/restart.cpp
index 26c939bc627..9c16d420040 100644
--- a/source/source_io/module_restart/restart.cpp
+++ b/source/source_io/module_restart/restart.cpp
@@ -23,19 +23,19 @@
 
 void Restart::write_file1(const std::string &file_name, const void*const ptr, const size_t size) const
 {
-	std::ofstream ofs(file_name, std::ofstream::binary|std::ofstream::trunc);
-	ofs.write(static_cast<const char*>(ptr),size);
+    std::ofstream ofs(file_name, std::ofstream::binary|std::ofstream::trunc);
+    ofs.write(static_cast<const char*>(ptr),size);
 }
 
 void Restart::read_file1(const std::string &file_name, void*const ptr, const size_t size) const
 {
-	std::ifstream ifs(file_name, std::ifstream::binary);
-	ifs.read(static_cast<char*>(ptr),size);
+    std::ifstream ifs(file_name, std::ifstream::binary);
+    ifs.read(static_cast<char*>(ptr),size);
 }
 
 bool Restart::write_file2(const std::string& file_name, const void* const ptr, const size_t size, const bool error_quit) const
 {
-	const int file = open(file_name.c_str(), O_WRONLY|O_CREAT|O_TRUNC, S_IRUSR|S_IWUSR);
+    const int file = open(file_name.c_str(), O_WRONLY|O_CREAT|O_TRUNC, S_IRUSR|S_IWUSR);
     if (-1 == file){
         if (error_quit){
             throw std::runtime_error("can't open restart save file. \nerrno=" + ModuleBase::GlobalFunc::TO_STRING(errno) + ".\n" + std::string(__FILE__) + " line " + std::to_string(__LINE__));
@@ -62,7 +62,7 @@ Restart restart; // Peize Lin add 2020.04.04
 
 bool Restart::read_file2(const std::string& file_name, void* const ptr, const size_t size, const bool error_quit) const
 {
-	const int file = open(file_name.c_str(), O_RDONLY);
+    const int file = open(file_name.c_str(), O_RDONLY);
     if (-1 == file) {
         if (error_quit) {
             throw std::runtime_error("can't open restart load file. \nerrno=" + ModuleBase::GlobalFunc::TO_STRING(errno) + ".\n" + std::string(__FILE__) + " line " + std::to_string(__LINE__));
diff --git a/source/source_io/module_restart/restart.h b/source/source_io/module_restart/restart.h
index 4fe2787ea6c..de869e4780f 100644
--- a/source/source_io/module_restart/restart.h
+++ b/source/source_io/module_restart/restart.h
@@ -10,24 +10,24 @@
 class Restart
 {
 public:
-	struct Info_Save
-	{
-		bool save_charge = false;
+    struct Info_Save
+    {
+        bool save_charge = false;
         bool save_H = false;    // save H means save Hexx now, will be changed in the future.
-	};
-	Info_Save info_save;
-	
-	struct Info_Load
-	{
-		bool load_charge = false;
-		bool load_charge_finish = false;
-		bool load_H = false;
-		bool load_H_finish = false;
+    };
+    Info_Save info_save;
+    
+    struct Info_Load
+    {
+        bool load_charge = false;
+        bool load_charge_finish = false;
+        bool load_H = false;
+        bool load_H_finish = false;
         bool restart_exx = false;   // to avoid the repeated load in MD/Relax
-	};
-	Info_Load info_load;
-	
-	std::string folder;
+    };
+    Info_Load info_load;
+    
+    std::string folder;
 
     template<typename T>
     bool save_disk(const std::string label, const int index, const int size, T* data, const bool error_quit = true) const
@@ -48,8 +48,8 @@ class Restart
             error_quit);
     }
 private:
-	void write_file1(const std::string &file_name, const void*const ptr, const size_t size) const;
-	void read_file1(const std::string &file_name, void*const ptr, const size_t size) const;
+    void write_file1(const std::string &file_name, const void*const ptr, const size_t size) const;
+    void read_file1(const std::string &file_name, void*const ptr, const size_t size) const;
     bool write_file2(const std::string& file_name, const void* const ptr, const size_t size, const bool error_quit = true) const;
     bool read_file2(const std::string& file_name, void* const ptr, const size_t size, const bool error_quit = true) const;
 };
diff --git a/source/source_io/module_unk/berryphase.cpp b/source/source_io/module_unk/berryphase.cpp
index e06f58861d4..6262b0c783d 100644
--- a/source/source_io/module_unk/berryphase.cpp
+++ b/source/source_io/module_unk/berryphase.cpp
@@ -519,12 +519,12 @@ void berryphase::Macroscopic_polarization(const UnitCell& ucell,
 
     // calculate Macroscopic polarization modulus because berry phase
     int modulus = 0;
-	if ((!lodd) && (PARAM.inp.nspin == 1)) 
-	{
-		modulus = 2;
-	} else {
-		modulus = 1;
-	}
+    if ((!lodd) && (PARAM.inp.nspin == 1)) 
+    {
+        modulus = 2;
+    } else {
+        modulus = 1;
+    }
 
     // test by jingan
     // GlobalV::ofs_running << "ion polarization end" << std::endl;
diff --git a/source/source_io/module_unk/unk_overlap_lcao.cpp b/source/source_io/module_unk/unk_overlap_lcao.cpp
index 99726117ffe..22aa6960316 100644
--- a/source/source_io/module_unk/unk_overlap_lcao.cpp
+++ b/source/source_io/module_unk/unk_overlap_lcao.cpp
@@ -180,50 +180,50 @@ void unkOverlap_lcao::init(const UnitCell& ucell,
     }
 
     for (auto& co1: center2_orb11) 
-	{
-		for (auto& co2: co1.second) 
-		{
-			for (auto& co3: co2.second) 
-			{
-				for (auto& co4: co3.second) 
-				{
-					for (auto& co5: co4.second) 
-					{
-						for (auto& co6: co5.second) 
-						{
-							co6.second.init_radial_table();
-						}
-					}
-				}
-			}
-		}
-	}
-
-	for (auto& co1: center2_orb21_r) 
-	{
-		for (auto& co2: co1.second) 
-		{
-			for (auto& co3: co2.second) 
-			{
-				for (auto& co4: co3.second) 
-				{
-					for (auto& co5: co4.second) 
-					{
-						for (auto& co6: co5.second) 
-						{
-							co6.second.init_radial_table();
-						}
-					}
-				}
-			}
-		}
-	}
-
-	rcut_orb_.resize(orb.get_ntype());
-	for (int it = 0; it < orb.get_ntype(); ++it) 
-	{
-		rcut_orb_[it] = orb.Phi[it].getRcut();
-	}
+    {
+        for (auto& co2: co1.second) 
+        {
+            for (auto& co3: co2.second) 
+            {
+                for (auto& co4: co3.second) 
+                {
+                    for (auto& co5: co4.second) 
+                    {
+                        for (auto& co6: co5.second) 
+                        {
+                            co6.second.init_radial_table();
+                        }
+                    }
+                }
+            }
+        }
+    }
+
+    for (auto& co1: center2_orb21_r) 
+    {
+        for (auto& co2: co1.second) 
+        {
+            for (auto& co3: co2.second) 
+            {
+                for (auto& co4: co3.second) 
+                {
+                    for (auto& co5: co4.second) 
+                    {
+                        for (auto& co6: co5.second) 
+                        {
+                            co6.second.init_radial_table();
+                        }
+                    }
+                }
+            }
+        }
+    }
+
+    rcut_orb_.resize(orb.get_ntype());
+    for (int it = 0; it < orb.get_ntype(); ++it) 
+    {
+        rcut_orb_[it] = orb.Phi[it].getRcut();
+    }
 
     return;
 }
@@ -444,10 +444,10 @@ void unkOverlap_lcao::cal_orb_overlap(const UnitCell& ucell)
             // if ( !pv.in_this_processor(iw1,iw2) ) continue;
 
             // iw1 and iw2 never have overlap
-			if (orb1_orb2_R[iw1][iw2].empty()) 
-			{
-				continue;
-			}
+            if (orb1_orb2_R[iw1][iw2].empty()) 
+            {
+                continue;
+            }
 
             int atomType1 = iw2it(ucell,iw1);
             int ia1 = iw2ia(ucell,iw1);
diff --git a/source/source_io/module_wf/read_wf2rho_pw.cpp b/source/source_io/module_wf/read_wf2rho_pw.cpp
index d66f5060514..50e31e733a3 100644
--- a/source/source_io/module_wf/read_wf2rho_pw.cpp
+++ b/source/source_io/module_wf/read_wf2rho_pw.cpp
@@ -242,22 +242,22 @@ void ModuleIO::read_wf2rho_pw_impl(const ModulePW::PW_Basis_K* pw_wfc,
 }
 
 void ModuleIO::read_wf2rho_pw(
-		const ModulePW::PW_Basis_K* pw_wfc,
-		ModuleSymmetry::Symmetry& symm,
-		Charge& chg,
+        const ModulePW::PW_Basis_K* pw_wfc,
+        ModuleSymmetry::Symmetry& symm,
+        Charge& chg,
         const std::string &readin_dir,
-		const int kpar,
-		const int my_pool,
-		const int my_rank,
+        const int kpar,
+        const int my_pool,
+        const int my_rank,
         const int nproc_in_pool,
         const int rank_in_pool,
-		const int nbands,
-		const int nspin,
-		const int npol,
-		const int nkstot,
-		const std::vector<int> &ik2iktot,
-		const std::vector<int> &isk,
-		std::ofstream &ofs_running)
+        const int nbands,
+        const int nspin,
+        const int npol,
+        const int nkstot,
+        const std::vector<int> &ik2iktot,
+        const std::vector<int> &isk,
+        std::ofstream &ofs_running)
 {
 #if defined(__CUDA) || defined(__ROCM)
     if (pw_wfc->get_device() == "gpu")
@@ -274,38 +274,38 @@ void ModuleIO::read_wf2rho_pw(
 }
 
 template void ModuleIO::read_wf2rho_pw_impl<base_device::DEVICE_CPU>(
-		const ModulePW::PW_Basis_K* pw_wfc,
-		ModuleSymmetry::Symmetry& symm,
-		Charge& chg,
+        const ModulePW::PW_Basis_K* pw_wfc,
+        ModuleSymmetry::Symmetry& symm,
+        Charge& chg,
         const std::string &readin_dir,
-		const int kpar,
-		const int my_pool,
-		const int my_rank,
+        const int kpar,
+        const int my_pool,
+        const int my_rank,
         const int nproc_in_pool,
         const int rank_in_pool,
-		const int nbands,
-		const int nspin,
-		const int npol,
-		const int nkstot,
-		const std::vector<int> &ik2iktot,
-		const std::vector<int> &isk,
-		std::ofstream &ofs_running);
+        const int nbands,
+        const int nspin,
+        const int npol,
+        const int nkstot,
+        const std::vector<int> &ik2iktot,
+        const std::vector<int> &isk,
+        std::ofstream &ofs_running);
 #if defined(__CUDA) || defined(__ROCM)
 template void ModuleIO::read_wf2rho_pw_impl<base_device::DEVICE_GPU>(
-		const ModulePW::PW_Basis_K* pw_wfc,
-		ModuleSymmetry::Symmetry& symm,
-		Charge& chg,
+        const ModulePW::PW_Basis_K* pw_wfc,
+        ModuleSymmetry::Symmetry& symm,
+        Charge& chg,
         const std::string &readin_dir,
-		const int kpar,
-		const int my_pool,
-		const int my_rank,
+        const int kpar,
+        const int my_pool,
+        const int my_rank,
         const int nproc_in_pool,
         const int rank_in_pool,
-		const int nbands,
-		const int nspin,
-		const int npol,
-		const int nkstot,
-		const std::vector<int> &ik2iktot,
-		const std::vector<int> &isk,
-		std::ofstream &ofs_running);
+        const int nbands,
+        const int nspin,
+        const int npol,
+        const int nkstot,
+        const std::vector<int> &ik2iktot,
+        const std::vector<int> &isk,
+        std::ofstream &ofs_running);
 #endif
diff --git a/source/source_io/module_wf/read_wf2rho_pw.h b/source/source_io/module_wf/read_wf2rho_pw.h
index 0fc76b6fdc4..2205ff11a14 100644
--- a/source/source_io/module_wf/read_wf2rho_pw.h
+++ b/source/source_io/module_wf/read_wf2rho_pw.h
@@ -20,41 +20,41 @@ namespace ModuleIO
  */
 
 void read_wf2rho_pw(
-		const ModulePW::PW_Basis_K* pw_wfc,
-		ModuleSymmetry::Symmetry& symm,
-		Charge& chg,
+        const ModulePW::PW_Basis_K* pw_wfc,
+        ModuleSymmetry::Symmetry& symm,
+        Charge& chg,
         const std::string &readin_dir,
-		const int kpar,
-		const int my_pool,
-		const int my_rank,
+        const int kpar,
+        const int my_pool,
+        const int my_rank,
         const int nproc_in_pool,
         const int rank_in_pool,
-		const int nbands,
-		const int nspin,
-		const int npol,
-		const int nkstot,
-		const std::vector<int> &ik2iktot,
-		const std::vector<int> &isk,
-		std::ofstream &ofs_running);
+        const int nbands,
+        const int nspin,
+        const int npol,
+        const int nkstot,
+        const std::vector<int> &ik2iktot,
+        const std::vector<int> &isk,
+        std::ofstream &ofs_running);
 
 template <typename Device>
 void read_wf2rho_pw_impl(
-		const ModulePW::PW_Basis_K* pw_wfc,
-		ModuleSymmetry::Symmetry& symm,
-		Charge& chg,
+        const ModulePW::PW_Basis_K* pw_wfc,
+        ModuleSymmetry::Symmetry& symm,
+        Charge& chg,
         const std::string &readin_dir,
-		const int kpar,
-		const int my_pool,
-		const int my_rank,
+        const int kpar,
+        const int my_pool,
+        const int my_rank,
         const int nproc_in_pool,
         const int rank_in_pool,
-		const int nbands,
-		const int nspin,
-		const int npol,
-		const int nkstot,
-		const std::vector<int> &ik2iktot,
-		const std::vector<int> &isk,
-		std::ofstream &ofs_running);
+        const int nbands,
+        const int nspin,
+        const int npol,
+        const int nkstot,
+        const std::vector<int> &ik2iktot,
+        const std::vector<int> &isk,
+        std::ofstream &ofs_running);
 
 } // namespace ModuleIO
 
diff --git a/source/source_io/module_wf/read_wfc_nao.cpp b/source/source_io/module_wf/read_wfc_nao.cpp
index 712c4e513ae..3148e2c0e2f 100644
--- a/source/source_io/module_wf/read_wfc_nao.cpp
+++ b/source/source_io/module_wf/read_wfc_nao.cpp
@@ -104,11 +104,11 @@ bool ModuleIO::read_wfc_nao(
     const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<T>& psid,
-	ModuleBase::matrix& ekb,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
     const int skip_band,
     const int istep)
@@ -154,10 +154,10 @@ bool ModuleIO::read_wfc_nao(
     }
 
     // lambda function to read one file
-	auto read_one_file = [&](const std::string& ss, 
-			std::stringstream& error_message, 
-			const int ik, 
-			std::vector<T>& ctot)
+    auto read_one_file = [&](const std::string& ss, 
+            std::stringstream& error_message, 
+            const int ik, 
+            std::vector<T>& ctot)
     {
         std::ifstream ifs;
         const std::ios_base::openmode mode
@@ -169,9 +169,9 @@ bool ModuleIO::read_wfc_nao(
             return false;
         }
         else
-		{
+        {
             std::cout << " Read NAO wave functions from " << ss << std::endl;
-		}
+        }
 
         const auto incomplete_file = [&](const std::string& field) {
             error_message << "The wave function file is incomplete or corrupted while reading "
@@ -183,9 +183,9 @@ bool ModuleIO::read_wfc_nao(
         if (!gamma_only)
         {
             int ik_file = 0;
-			double kx = 0.0;
-			double ky = 0.0;
-			double kz = 0.0;
+            double kx = 0.0;
+            double ky = 0.0;
+            double kz = 0.0;
             if (!read_record_value(ifs, ik_file, binary))
             {
                 return incomplete_file("the k-point index");
@@ -282,15 +282,15 @@ bool ModuleIO::read_wfc_nao(
 
     std::string errors;
 
-	std::vector<T> ctot;
-	if (myrank == 0) 
-	{
-		ctot.resize(nbands * nlocal);
-	}
-	else
-	{
-		ctot.resize(0);
-	}
+    std::vector<T> ctot;
+    if (myrank == 0) 
+    {
+        ctot.resize(nbands * nlocal);
+    }
+    else
+    {
+        ctot.resize(0);
+    }
 
     for(int ik=0;ik<nk;ik++)
     {
@@ -351,11 +351,11 @@ bool ModuleIO::read_wfc_nao(
 template bool ModuleIO::read_wfc_nao<double>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<double>& psid,
-	ModuleBase::matrix& ekb,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
     const int skip_band,
     const int istep);
@@ -364,36 +364,36 @@ template bool ModuleIO::read_wfc_nao<double>(const std::string& global_readin_di
 template bool ModuleIO::read_wfc_nao<float>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<float>& psid,
-	ModuleBase::matrix& ekb,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
     const int skip_band,
     const int istep);
 
 template bool ModuleIO::read_wfc_nao<std::complex<double>>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
-	psi::Psi<std::complex<double>>& psid,
-	ModuleBase::matrix& ekb,
+    psi::Psi<std::complex<double>>& psid,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
-	const int skip_band,
+    const int skip_band,
     const int istep);
 
 // mohan add 2025-10-19
 template bool ModuleIO::read_wfc_nao<std::complex<float>>(const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
-	psi::Psi<std::complex<float>>& psid,
-	ModuleBase::matrix& ekb,
+    psi::Psi<std::complex<float>>& psid,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
-	const int skip_band,
+    const int skip_band,
     const int istep);
diff --git a/source/source_io/module_wf/read_wfc_nao.h b/source/source_io/module_wf/read_wfc_nao.h
index 263b8de5403..0b3b23e11e2 100644
--- a/source/source_io/module_wf/read_wfc_nao.h
+++ b/source/source_io/module_wf/read_wfc_nao.h
@@ -43,11 +43,11 @@ bool read_wfc_nao(
     const std::string& global_readin_dir,
     const Parallel_Orbitals& ParaV,
     psi::Psi<T>& psid,
-	ModuleBase::matrix& ekb,
+    ModuleBase::matrix& ekb,
     ModuleBase::matrix& wg,
-	const std::vector<int> &ik2iktot,
-	const int nkstot,
-	const int nspin,
+    const std::vector<int> &ik2iktot,
+    const int nkstot,
+    const int nspin,
     const bool binary,
     const int skip_band = 0,
     const int istep = -1);
diff --git a/source/source_io/module_wf/read_wfc_pw.cpp b/source/source_io/module_wf/read_wfc_pw.cpp
index 3850f2a42a6..0afaa5720b7 100644
--- a/source/source_io/module_wf/read_wfc_pw.cpp
+++ b/source/source_io/module_wf/read_wfc_pw.cpp
@@ -12,15 +12,15 @@
 #include <limits>
 
 void ModuleIO::read_wfc_pw(const std::string& filename,
-		const ModulePW::PW_Basis_K* pw_wfc,
-		const int rank_in_pool,
-		const int nproc_in_pool,
-		const int nbands,
-		const int npol,
-		const int& ik,
-		const int& ikstot,
-		const int& nkstot,
-		ModuleBase::ComplexMatrix& wfc)
+        const ModulePW::PW_Basis_K* pw_wfc,
+        const int rank_in_pool,
+        const int nproc_in_pool,
+        const int nbands,
+        const int npol,
+        const int& ik,
+        const int& ikstot,
+        const int& nkstot,
+        ModuleBase::ComplexMatrix& wfc)
 {
     ModuleBase::TITLE("ModuleIO", "read_wfc_pw");
     ModuleBase::timer::start("ModuleIO", "read_wfc_pw");
diff --git a/source/source_io/module_wf/read_wfc_pw.h b/source/source_io/module_wf/read_wfc_pw.h
index fcd3023301d..d36a4113b63 100644
--- a/source/source_io/module_wf/read_wfc_pw.h
+++ b/source/source_io/module_wf/read_wfc_pw.h
@@ -20,15 +20,15 @@ namespace ModuleIO
  * @param wfc wave functions
  */
 void read_wfc_pw(const std::string& filedir,
-		const ModulePW::PW_Basis_K* pw_wfc,
-		const int rank_in_pool,
-		const int nproc_in_pool,
-		const int nbands,
-		const int npol,
-		const int& ik,
-		const int& ikstot,
-		const int& nkstot,
-		ModuleBase::ComplexMatrix& wfc);
+        const ModulePW::PW_Basis_K* pw_wfc,
+        const int rank_in_pool,
+        const int nproc_in_pool,
+        const int nbands,
+        const int npol,
+        const int& ik,
+        const int& ikstot,
+        const int& nkstot,
+        ModuleBase::ComplexMatrix& wfc);
 } // namespace ModuleIO
 
 #endif
diff --git a/source/source_io/module_wf/write_wfc_nao.cpp b/source/source_io/module_wf/write_wfc_nao.cpp
index 216cb3e6bc8..2d28e96e60d 100644
--- a/source/source_io/module_wf/write_wfc_nao.cpp
+++ b/source/source_io/module_wf/write_wfc_nao.cpp
@@ -202,16 +202,16 @@ void wfc_nao_write2file_complex(const std::string& name,
 
 template <typename T>
 void write_wfc_nao(const int out_type,
-		const bool out_app_flag,
-		const psi::Psi<T>& psi,
-		const ModuleBase::matrix& ekb,
-		const ModuleBase::matrix& wg,
-		const std::vector<ModuleBase::Vector3<double>>& kvec_c,
-		const std::vector<int> &ik2iktot,
-		const int nkstot,
-		const Parallel_Orbitals& pv,
-		const int nspin,
-		const int istep)
+        const bool out_app_flag,
+        const psi::Psi<T>& psi,
+        const ModuleBase::matrix& ekb,
+        const ModuleBase::matrix& wg,
+        const std::vector<ModuleBase::Vector3<double>>& kvec_c,
+        const std::vector<int> &ik2iktot,
+        const int nkstot,
+        const Parallel_Orbitals& pv,
+        const int nspin,
+        const int istep)
 {
     if (!out_type)
     {
@@ -311,27 +311,27 @@ void write_wfc_nao(const int out_type,
 }
 
 template void write_wfc_nao<double>(const int out_type,
-		const bool out_app_flag,
-		const psi::Psi<double>& psi,
-		const ModuleBase::matrix& ekb,
-		const ModuleBase::matrix& wg,
-		const std::vector<ModuleBase::Vector3<double>>& kvec_c,
-		const std::vector<int> &ik2iktot,
-		const int nkstot,
-		const Parallel_Orbitals& pv,
-		const int nspin,
-		const int istep);
+        const bool out_app_flag,
+        const psi::Psi<double>& psi,
+        const ModuleBase::matrix& ekb,
+        const ModuleBase::matrix& wg,
+        const std::vector<ModuleBase::Vector3<double>>& kvec_c,
+        const std::vector<int> &ik2iktot,
+        const int nkstot,
+        const Parallel_Orbitals& pv,
+        const int nspin,
+        const int istep);
 
 template void write_wfc_nao<std::complex<double>>(const int out_type,
-		const bool out_app_flag,
-		const psi::Psi<std::complex<double>>& psi,
-		const ModuleBase::matrix& ekb,
-		const ModuleBase::matrix& wg,
-		const std::vector<ModuleBase::Vector3<double>>& kvec_c,
-		const std::vector<int> &ik2iktot,
-		const int nkstot,
-		const Parallel_Orbitals& pv,
-		const int nspin,
-		const int istep);
+        const bool out_app_flag,
+        const psi::Psi<std::complex<double>>& psi,
+        const ModuleBase::matrix& ekb,
+        const ModuleBase::matrix& wg,
+        const std::vector<ModuleBase::Vector3<double>>& kvec_c,
+        const std::vector<int> &ik2iktot,
+        const int nkstot,
+        const Parallel_Orbitals& pv,
+        const int nspin,
+        const int istep);
 
 } // namespace ModuleIO
diff --git a/source/source_io/module_wf/write_wfc_nao.h b/source/source_io/module_wf/write_wfc_nao.h
index 48284d99113..152723b5109 100644
--- a/source/source_io/module_wf/write_wfc_nao.h
+++ b/source/source_io/module_wf/write_wfc_nao.h
@@ -9,7 +9,7 @@
 namespace ModuleIO
 {
 
-	/**
+    /**
  * Writes the wavefunction coefficients for the LCAO method to a file.
  * Will loop all k-points by psi.get_nk().
  * The nbands are determined by ekb.nc.
@@ -25,16 +25,16 @@ namespace ModuleIO
  */
 template <typename T>
 void write_wfc_nao(const int out_type,
-			const bool out_app_flag,
-			const psi::Psi<T>& psi,
-			const ModuleBase::matrix& ekb,
-			const ModuleBase::matrix& wg,
-			const std::vector<ModuleBase::Vector3<double>>& kvec_c,
-			const std::vector<int> &ik2iktot,
-			const int nkstot,
-			const Parallel_Orbitals& pv,
-			const int nspin,
-			const int istep=-1) ;
+            const bool out_app_flag,
+            const psi::Psi<T>& psi,
+            const ModuleBase::matrix& ekb,
+            const ModuleBase::matrix& wg,
+            const std::vector<ModuleBase::Vector3<double>>& kvec_c,
+            const std::vector<int> &ik2iktot,
+            const int nkstot,
+            const Parallel_Orbitals& pv,
+            const int nspin,
+            const int istep=-1) ;
 
 void wfc_nao_write2file(const std::string& name,
                         const double* ctot,
diff --git a/source/source_io/module_wf/write_wfc_pw.cpp b/source/source_io/module_wf/write_wfc_pw.cpp
index 7ad4ed137f2..450bb596988 100644
--- a/source/source_io/module_wf/write_wfc_pw.cpp
+++ b/source/source_io/module_wf/write_wfc_pw.cpp
@@ -32,10 +32,10 @@ void ModuleIO::write_wfc_pw(
 {
     ModuleBase::TITLE("ModuleIO", "write_wfc_pw");
 
-	if(out_wfc_pw!=1 && out_wfc_pw!=2)
-	{
-		return;
-	}
+    if(out_wfc_pw!=1 && out_wfc_pw!=2)
+    {
+        return;
+    }
 
     const int nkstot = kv.get_nkstot();
     const int nks = kv.get_nks();
@@ -61,23 +61,23 @@ void ModuleIO::write_wfc_pw(
             ofs_running << " Write G-space wave functions to file: "
                 << fn << std::endl;
 
-			wfilename[ik_local] = fn;
+            wfilename[ik_local] = fn;
 
-			if (rank_in_pool == 0)
-			{
-				if (out_wfc_pw == 1)
-				{
-					std::ofstream ofs(fn.c_str()); // clear all wavefunc files.
-					ofs.close();
-				}
-				else if (out_wfc_pw == 2)
-				{
-					Binstream wfs(fn, "w");
-					wfs.close();
-				}
-			}
-		}
-	}
+            if (rank_in_pool == 0)
+            {
+                if (out_wfc_pw == 1)
+                {
+                    std::ofstream ofs(fn.c_str()); // clear all wavefunc files.
+                    ofs.close();
+                }
+                else if (out_wfc_pw == 2)
+                {
+                    Binstream wfs(fn, "w");
+                    wfs.close();
+                }
+            }
+        }
+    }
 
 
 #ifdef __MPI
diff --git a/source/source_lcao/lcao_init_basis.cpp b/source/source_lcao/lcao_init_basis.cpp
index 5a32f7def18..ad57ebb2ac7 100644
--- a/source/source_lcao/lcao_init_basis.cpp
+++ b/source/source_lcao/lcao_init_basis.cpp
@@ -13,7 +13,7 @@ void init_basis_lcao(Parallel_Orbitals& pv,
         const double &lcao_dk,
         const double &lcao_dr,
         const double &lcao_rmax,
-		UnitCell& ucell,
+        UnitCell& ucell,
         TwoCenterBundle& two_center_bundle,
         LCAO_Orbitals& orb
 )
diff --git a/source/source_lcao/lcao_set.cpp b/source/source_lcao/lcao_set.cpp
index 8e881acf09d..9ccf22cad73 100644
--- a/source/source_lcao/lcao_set.cpp
+++ b/source/source_lcao/lcao_set.cpp
@@ -12,13 +12,13 @@
 
 template <typename TK>
 void LCAO_domain::set_psi_occ_dm_chg(
-		const K_Vectors &kv, // k-points
-		psi::Psi<TK>* &psi, // coefficients of NAO basis
-		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
-		elecstate::ElecState* pelec, // eigen values and weights
-		module_dm::Setup_DM<TK> &dmat, // density matrix 
-		Charge &chr, // charge density 
-		const Input_para &inp) // input parameters
+        const K_Vectors &kv, // k-points
+        psi::Psi<TK>* &psi, // coefficients of NAO basis
+        const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+        elecstate::ElecState* pelec, // eigen values and weights
+        module_dm::Setup_DM<TK> &dmat, // density matrix 
+        Charge &chr, // charge density 
+        const Input_para &inp) // input parameters
 {
 
     //! 1) init electronic wave function psi
@@ -54,14 +54,14 @@ void LCAO_domain::set_psi_occ_dm_chg(
 template <typename TK>
 void LCAO_domain::set_pot(
         UnitCell &ucell, // not const because of dftu
-		K_Vectors &kv, // not const due to exx
-	    Structure_Factor& sf, // will be modified in potential
-		const ModulePW::PW_Basis &pw_rho,
-		const ModulePW::PW_Basis &pw_rhod,
-		elecstate::ElecState* pelec,
-		const LCAO_Orbitals& orb,
-		Parallel_Orbitals &pv, // not const due to deepks
-		pseudopot_cell_vl &locpp,
+        K_Vectors &kv, // not const due to exx
+        Structure_Factor& sf, // will be modified in potential
+        const ModulePW::PW_Basis &pw_rho,
+        const ModulePW::PW_Basis &pw_rhod,
+        elecstate::ElecState* pelec,
+        const LCAO_Orbitals& orb,
+        Parallel_Orbitals &pv, // not const due to deepks
+        pseudopot_cell_vl &locpp,
         Plus_U_Base &dftu,
         surchem& solvent,
         Exx_NAO<TK> &exx_nao,
@@ -261,33 +261,33 @@ void LCAO_domain::init_chg_hr(
 
 
 template void LCAO_domain::set_psi_occ_dm_chg<double>(
-		const K_Vectors &kv, // k-points
-		psi::Psi<double>* &psi, // coefficients of NAO basis
-		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
-		elecstate::ElecState* pelec, // eigen values and weights
-		module_dm::Setup_DM<double> &dmat, // density matrix 
-		Charge &chr, // charge density 
-		const Input_para &inp);
+        const K_Vectors &kv, // k-points
+        psi::Psi<double>* &psi, // coefficients of NAO basis
+        const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+        elecstate::ElecState* pelec, // eigen values and weights
+        module_dm::Setup_DM<double> &dmat, // density matrix 
+        Charge &chr, // charge density 
+        const Input_para &inp);
 
 template void LCAO_domain::set_psi_occ_dm_chg<std::complex<double>>(
-		const K_Vectors &kv, // k-points
-		psi::Psi<std::complex<double>>* &psi, // coefficients of NAO basis
-		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
-		elecstate::ElecState* pelec, // eigen values and weights
-		module_dm::Setup_DM<std::complex<double>> &dmat, // density matrix 
-		Charge &chr, // charge density 
-		const Input_para &inp);
+        const K_Vectors &kv, // k-points
+        psi::Psi<std::complex<double>>* &psi, // coefficients of NAO basis
+        const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+        elecstate::ElecState* pelec, // eigen values and weights
+        module_dm::Setup_DM<std::complex<double>> &dmat, // density matrix 
+        Charge &chr, // charge density 
+        const Input_para &inp);
 
 template void LCAO_domain::set_pot<double>(
         UnitCell &ucell,
-		K_Vectors &kv,
-	    Structure_Factor& sf,
-		const ModulePW::PW_Basis &pw_rho,
-		const ModulePW::PW_Basis &pw_rhod,
-		elecstate::ElecState* pelec,
-		const LCAO_Orbitals& orb,
-		Parallel_Orbitals &pv,
-		pseudopot_cell_vl &locpp,
+        K_Vectors &kv,
+        Structure_Factor& sf,
+        const ModulePW::PW_Basis &pw_rho,
+        const ModulePW::PW_Basis &pw_rhod,
+        elecstate::ElecState* pelec,
+        const LCAO_Orbitals& orb,
+        Parallel_Orbitals &pv,
+        pseudopot_cell_vl &locpp,
         Plus_U_Base &dftu,
         surchem& solvent,
         Exx_NAO<double> &exx_nao,
@@ -297,14 +297,14 @@ template void LCAO_domain::set_pot<double>(
 
 template void LCAO_domain::set_pot<std::complex<double>>(
         UnitCell &ucell,
-	    K_Vectors &kv,
-	    Structure_Factor& sf,
-		const ModulePW::PW_Basis &pw_rho,
-		const ModulePW::PW_Basis &pw_rhod,
-		elecstate::ElecState* pelec,
-		const LCAO_Orbitals& orb,
-		Parallel_Orbitals &pv,
-		pseudopot_cell_vl &locpp,
+        K_Vectors &kv,
+        Structure_Factor& sf,
+        const ModulePW::PW_Basis &pw_rho,
+        const ModulePW::PW_Basis &pw_rhod,
+        elecstate::ElecState* pelec,
+        const LCAO_Orbitals& orb,
+        Parallel_Orbitals &pv,
+        pseudopot_cell_vl &locpp,
         Plus_U_Base &dftu,
         surchem& solvent,
         Exx_NAO<std::complex<double>> &exx_nao,
diff --git a/source/source_lcao/lcao_set.h b/source/source_lcao/lcao_set.h
index d9a192c4bdb..114246be22a 100644
--- a/source/source_lcao/lcao_set.h
+++ b/source/source_lcao/lcao_set.h
@@ -27,13 +27,13 @@ namespace LCAO_domain
  */
 template <typename TK>
 void set_psi_occ_dm_chg(
-		const K_Vectors &kv, // k-points
-		psi::Psi<TK>* &psi, // coefficients of NAO basis
-		const Parallel_Orbitals &pv, // parallel scheme of NAO basis
-		elecstate::ElecState* pelec, // eigen values and weights
-		module_dm::Setup_DM<TK> &dmat, // density matrix 
-		Charge &chr, // charge density 
-		const Input_para& inp); // input parameters
+        const K_Vectors &kv, // k-points
+        psi::Psi<TK>* &psi, // coefficients of NAO basis
+        const Parallel_Orbitals &pv, // parallel scheme of NAO basis
+        elecstate::ElecState* pelec, // eigen values and weights
+        module_dm::Setup_DM<TK> &dmat, // density matrix 
+        Charge &chr, // charge density 
+        const Input_para& inp); // input parameters
 
 /**
  * @brief set up potentials, including local pseudopotentials,
@@ -42,14 +42,14 @@ void set_psi_occ_dm_chg(
 template <typename TK>
 void set_pot(
         UnitCell &ucell,
-		K_Vectors &kv,
-	    Structure_Factor& sf,
-		const ModulePW::PW_Basis &pw_rho,
-		const ModulePW::PW_Basis &pw_rhod,
-		elecstate::ElecState* pelec,
-		const LCAO_Orbitals& orb,
-		Parallel_Orbitals &pv,
-		pseudopot_cell_vl &locpp,
+        K_Vectors &kv,
+        Structure_Factor& sf,
+        const ModulePW::PW_Basis &pw_rho,
+        const ModulePW::PW_Basis &pw_rhod,
+        elecstate::ElecState* pelec,
+        const LCAO_Orbitals& orb,
+        Parallel_Orbitals &pv,
+        pseudopot_cell_vl &locpp,
         Plus_U_Base &dftu,
         surchem& solvent,
         Exx_NAO<TK> &exx_nao,
@@ -64,11 +64,11 @@ void set_pot(
  */
 template <typename TK>
 void init_dm_from_file(
-	const std::string& readin_dir,
-	const int nspin,
-	module_dm::Setup_DM<TK>& dmat,
-	const UnitCell& ucell,
-	const Parallel_Orbitals* pv);
+    const std::string& readin_dir,
+    const int nspin,
+    module_dm::Setup_DM<TK>& dmat,
+    const UnitCell& ucell,
+    const Parallel_Orbitals* pv);
 
 /**
  * @brief initialize charge density from density matrix file (init_chg=dm)
@@ -82,22 +82,22 @@ void init_dm_from_file(
  */
 template <typename TK>
 void init_chg_dm(
-	const std::string& readin_dir,
-	const int nspin,
-	module_dm::Setup_DM<TK>& dmat,
-	const UnitCell& ucell,
-	const Parallel_Orbitals* pv,
-	Charge* chr);
+    const std::string& readin_dir,
+    const int nspin,
+    module_dm::Setup_DM<TK>& dmat,
+    const UnitCell& ucell,
+    const Parallel_Orbitals* pv,
+    Charge* chr);
 
 /**
  * @brief read in HR from file, and save it into hmat
  */
 template <typename TK>
 void init_hr_from_file(
-	const std::string hrfile,
-	hamilt::HContainer<TK>* hmat,
-	const UnitCell& ucell,
-	const Parallel_Orbitals* pv);
+    const std::string hrfile,
+    hamilt::HContainer<TK>* hmat,
+    const UnitCell& ucell,
+    const Parallel_Orbitals* pv);
 
 /**
  * @brief initialize charge density from Hamiltonian matrix file (init_chg=hr)
@@ -119,16 +119,16 @@ void init_hr_from_file(
  */
 template <typename TK, typename TR>
 void init_chg_hr(
-	const std::string& readin_dir,
-	const int nspin,
-	hamilt::Hamilt<TK>* p_hamilt,
-	const UnitCell& ucell,
-	const Parallel_Orbitals* pv,
-	psi::Psi<TK>& psi,
-	elecstate::ElecState* pelec,
-	module_dm::DensityMatrix<TK, double>& dm,
-	Charge& chr,
-	const std::string& ks_solver);
+    const std::string& readin_dir,
+    const int nspin,
+    hamilt::Hamilt<TK>* p_hamilt,
+    const UnitCell& ucell,
+    const Parallel_Orbitals* pv,
+    psi::Psi<TK>& psi,
+    elecstate::ElecState* pelec,
+    module_dm::DensityMatrix<TK, double>& dm,
+    Charge& chr,
+    const std::string& ks_solver);
 } // end namespace
 
 #endif
diff --git a/source/source_lcao/module_bse/molecular_lri.hpp b/source/source_lcao/module_bse/molecular_lri.hpp
index d8e5d117dee..f11e4f49246 100644
--- a/source/source_lcao/module_bse/molecular_lri.hpp
+++ b/source/source_lcao/module_bse/molecular_lri.hpp
@@ -59,7 +59,7 @@ void MolecularLRI<T>::init(TLRI<T>& Cs_in, TLRI<T>& Vs_in, TLRI<T>& Ws_in, const
         {
             for (const TC R_original : this->kRlist.Rlist)
             {
-				const TC R = cell_nearest.cell_nearest_direction(i, j, R_original, dist);
+                const TC R = cell_nearest.cell_nearest_direction(i, j, R_original, dist);
                 if (R != R_original)
                 {
                     BSE_Util::move_R_tensor(Cs_in, i, j, R_original, R);
diff --git a/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp
index aebb3005e9d..2b0d39992e3 100644
--- a/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp
+++ b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp
@@ -89,8 +89,8 @@
  */
 template <>
 void spinconstrain::SpinConstrain<std::complex<double>>::cal_mw_from_lambda(
-		int i_step,
-		const ModuleBase::Vector3<double>* delta_lambda)
+        int i_step,
+        const ModuleBase::Vector3<double>* delta_lambda)
 {
     ModuleBase::TITLE("spinconstrain::SpinConstrain", "cal_mw_from_lambda");
     ModuleBase::timer::start("spinconstrain::SpinConstrain", "cal_mw_from_lambda");
diff --git a/source/source_lcao/module_deltaspin/deltaspin_init.cpp b/source/source_lcao/module_deltaspin/deltaspin_init.cpp
index e02584ce8f0..e410e2c7fee 100644
--- a/source/source_lcao/module_deltaspin/deltaspin_init.cpp
+++ b/source/source_lcao/module_deltaspin/deltaspin_init.cpp
@@ -90,23 +90,23 @@ void init_sc_state(const ScInitParams& params, const UnitCell& ucell, ScState& s
 
 template <typename TK>
 void spinconstrain::SpinConstrain<TK>::init_sc(double sc_thr_in,
-		int nsc_in,
-		int nsc_min_in,
-		double alpha_trial_in,
-		double sccut_in,
-		double sc_drop_thr_in,
-		const UnitCell& ucell,
-		bool direction_only_in,
-		Parallel_Orbitals* ParaV_in,
-		int nspin_in,
-		const K_Vectors& kv_in,
-		void* p_hamilt_in,
-		void* psi_in,
+        int nsc_in,
+        int nsc_min_in,
+        double alpha_trial_in,
+        double sccut_in,
+        double sc_drop_thr_in,
+        const UnitCell& ucell,
+        bool direction_only_in,
+        Parallel_Orbitals* ParaV_in,
+        int nspin_in,
+        const K_Vectors& kv_in,
+        void* p_hamilt_in,
+        void* psi_in,
 #ifdef __LCAO
-		module_dm::DensityMatrix<TK, double>* dm_in, // mohan add 2025-11-03
+        module_dm::DensityMatrix<TK, double>* dm_in, // mohan add 2025-11-03
 #endif
-		elecstate::ElecState* pelec_in,
-		ModulePW::PW_Basis_K* pw_wfc_in)
+        elecstate::ElecState* pelec_in,
+        ModulePW::PW_Basis_K* pw_wfc_in)
 {
     // Steps 1-6: solver-independent state initialization
     const spinconstrain::ScInitParams params{sc_thr_in, nsc_in, nsc_min_in,
diff --git a/source/source_lcao/module_deltaspin/lambda_loop.cpp b/source/source_lcao/module_deltaspin/lambda_loop.cpp
index 77d848b3415..8534ef44341 100644
--- a/source/source_lcao/module_deltaspin/lambda_loop.cpp
+++ b/source/source_lcao/module_deltaspin/lambda_loop.cpp
@@ -100,9 +100,9 @@ void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int out
 
     // Timer initialization (MPI or CPU)
 #ifdef __MPI
-	auto iterstart = MPI_Wtime();
+    auto iterstart = MPI_Wtime();
 #else
-	auto iterstart = std::chrono::system_clock::now();
+    auto iterstart = std::chrono::system_clock::now();
 #endif
 
     double inner_loop_duration = 0.0;
@@ -179,9 +179,9 @@ void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int out
                 add_scalar_multiply_2d(initial_lambda, dnu_last_step, one, this->state_.lambda_);
                 this->update_psi_charge(dnu_last_step.data(), true, true);
 #ifdef __MPI
-		        duration = (double)(MPI_Wtime() - iterstart);
+                duration = (double)(MPI_Wtime() - iterstart);
 #else
-			    duration =
+                duration =
                     (std::chrono::duration_cast<std::chrono::microseconds>(std::chrono::system_clock::now()
                     - iterstart)).count() / static_cast<double>(1e6);
 #endif
@@ -253,9 +253,9 @@ void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int out
         // CHECK CONVERGENCE
         // =============================================================
 #ifdef __MPI
-			duration = (double)(MPI_Wtime() - iterstart);
+            duration = (double)(MPI_Wtime() - iterstart);
 #else
-			duration =
+            duration =
                (std::chrono::duration_cast<std::chrono::microseconds>(std::chrono::system_clock::now()
                 - iterstart)).count() / static_cast<double>(1e6);
 #endif
@@ -299,9 +299,9 @@ void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int out
 
         // Reset timer for next iteration
 #ifdef __MPI
-		iterstart = MPI_Wtime();
+        iterstart = MPI_Wtime();
 #else
-		iterstart = std::chrono::system_clock::now();
+        iterstart = std::chrono::system_clock::now();
 #endif
 
         // =============================================================
diff --git a/source/source_lcao/module_deltaspin/spin_constrain.h b/source/source_lcao/module_deltaspin/spin_constrain.h
index 64d40eb7ebb..7dba0c2b89d 100644
--- a/source/source_lcao/module_deltaspin/spin_constrain.h
+++ b/source/source_lcao/module_deltaspin/spin_constrain.h
@@ -154,9 +154,9 @@ class SpinConstrain
                void* p_hamilt_in,
                void* psi_in,
 #ifdef __LCAO
-			   module_dm::DensityMatrix<TK, double> *dm_in, // mohan add 2025-11-02
+               module_dm::DensityMatrix<TK, double> *dm_in, // mohan add 2025-11-02
 #endif
-			   elecstate::ElecState* pelec_in,
+               elecstate::ElecState* pelec_in,
                ModulePW::PW_Basis_K* pw_wfc_in = nullptr);
 
   /**
@@ -198,7 +198,7 @@ class SpinConstrain
    * @param delta_lambda Change in lambda from previous step (for incremental H correction)
    */
   void cal_mw_from_lambda(int i_step,
-		  const ModuleBase::Vector3<double>* delta_lambda = nullptr);
+          const ModuleBase::Vector3<double>* delta_lambda = nullptr);
 
   /**
    * @brief Calculate the spin constraint energy contribution: E_scon = -sum(lambda_i . Mi_i).
@@ -228,8 +228,8 @@ class SpinConstrain
    * @param rerun If true, use full PW solver for final charge update
    */
   void run_lambda_loop(int outer_step,
-		  bool rerun,
-		  std::ostream& ofs_running);
+          bool rerun,
+          std::ostream& ofs_running);
 
   /// @brief RMS error of the most recent lambda optimization loop (-1.0 if none has run).
   double get_last_rms_error() const { return last_rms_error_; }
diff --git a/source/source_lcao/module_lr/lr_spectrum.cpp b/source/source_lcao/module_lr/lr_spectrum.cpp
index abb5bd81765..7f38537eab1 100644
--- a/source/source_lcao/module_lr/lr_spectrum.cpp
+++ b/source/source_lcao/module_lr/lr_spectrum.cpp
@@ -192,10 +192,10 @@ void LR::LR_Spectrum<T>::optical_absorption_method1(const std::vector<double>& f
     std::vector<double>& osc = this->oscillator_strength_;
     std::ofstream ofs(this->out_dir + "absorption.dat");
 
-	if (this->my_rank == 0)
-	{ 
-		ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; 
-	}
+    if (this->my_rank == 0)
+    { 
+        ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; 
+    }
 
     double FourPI_div_c = ModuleBase::FOUR_PI / 137.036;
     double fac = 4 * M_PI / ucell.omega * ModuleBase::e2 / this->nk;   // e2 for Ry to Hartree in the denominator
diff --git a/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp b/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp
index bb35b607009..35987012d85 100644
--- a/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp
+++ b/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp
@@ -215,11 +215,11 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::cal_HR_IJR(const int& iat1,
         hr_mat_p += (npol - 1) * col_indexes.size();
         if (current_mat_p != nullptr)
         {
-			for (int dir = 0; dir < 3; dir++) 
-			{
-				current_mat_p[dir] += (npol - 1) * col_indexes.size();
-			}
-		}
+            for (int dir = 0; dir < 3; dir++) 
+            {
+                current_mat_p[dir] += (npol - 1) * col_indexes.size();
+            }
+        }
     }
 }
 //update vector potential for td_ekintic term
diff --git a/source/source_lcao/module_ri/abfs.h b/source/source_lcao/module_ri/abfs.h
index d3b774d9734..bdc6b94f79b 100644
--- a/source/source_lcao/module_ri/abfs.h
+++ b/source/source_lcao/module_ri/abfs.h
@@ -12,8 +12,8 @@
 class Abfs
 {
 public:
-	
-	template<typename T> class Vector3_Order;
+    
+    template<typename T> class Vector3_Order;
 };
 
 #endif	// ABFS_H
diff --git a/source/source_lcao/module_ri/abfs_construct_pca.cpp b/source/source_lcao/module_ri/abfs_construct_pca.cpp
index b07e49fb1df..751f9405fa0 100644
--- a/source/source_lcao/module_ri/abfs_construct_pca.cpp
+++ b/source/source_lcao/module_ri/abfs_construct_pca.cpp
@@ -16,20 +16,20 @@ namespace PCA
 {
 template <>
 void tensor_syev<double>(char jobz, char uplo, RI::Tensor<double>& a, double* w, int& info)
-	{
-		assert(a.shape.size() == 2);
-		assert(a.shape[0] == a.shape[1]);
+    {
+        assert(a.shape.size() == 2);
+        assert(a.shape[0] == a.shape[1]);
 
     const int n = a.shape[0];
     const int lda = a.shape[1];
 
     double work_query = 0.0;
-		constexpr int minus_one = -1;
+        constexpr int minus_one = -1;
 
     dsyev_(&jobz, &uplo, &n, a.ptr(), &lda, w, &work_query, &minus_one, &info);
 
     const int lwork = static_cast<int>(work_query);
-		std::vector<double> work(std::max(1, lwork));
+        std::vector<double> work(std::max(1, lwork));
 
     dsyev_(&jobz, &uplo, &n, a.ptr(), &lda, w, work.data(), &lwork, &info);
 }
@@ -52,7 +52,7 @@ void tensor_syev<float>(char jobz, char uplo, RI::Tensor<float>& a, float* w, in
     std::vector<float> work(std::max(1, lwork));
 
     ssyev_(&jobz, &uplo, &n, a.ptr(), &lda, w, work.data(), &lwork, &info);
-	}
+    }
 
 template <>
 void tensor_syev<std::complex<double>>(char jobz, char uplo, RI::Tensor<std::complex<double>>& a, double* w, int& info)
@@ -117,9 +117,9 @@ RI::Tensor<double> get_sub_matrix(const RI::Tensor<double>& m, // size: (lcaos,
                                   const std::size_t& L,
                                   const ModuleBase::Element_Basis_Index::Range& range,
                                   const ModuleBase::Element_Basis_Index::IndexLNM& index)
-	{
-		ModuleBase::TITLE("ABFs_Construct::PCA::get_sub_matrix");		
-		assert(m.shape.size() == 3);
+    {
+        ModuleBase::TITLE("ABFs_Construct::PCA::get_sub_matrix");		
+        assert(m.shape.size() == 3);
     RI::Tensor<double> m_sub({m.shape[0], m.shape[1], range[T][L].N});
     for (std::size_t ir = 0; ir != m.shape[0]; ++ir)
     {
@@ -127,20 +127,20 @@ RI::Tensor<double> get_sub_matrix(const RI::Tensor<double>& m, // size: (lcaos,
         {
             for (std::size_t N = 0; N != range[T][L].N; ++N)
             {
-					m_sub(ir, jr, N) = m(ir, jr, index[T][L][N][0]);
+                    m_sub(ir, jr, N) = m(ir, jr, index[T][L][N][0]);
 }
 }
 }
     m_sub = m_sub.reshape({m.shape[0] * m.shape[1], range[T][L].N});
-		return m_sub;
-	}
+        return m_sub;
+    }
 
 RI::Tensor<double> get_column_mean0_matrix(const RI::Tensor<double>& m)
-	{
-		ModuleBase::TITLE("ABFs_Construct::PCA::get_column_mean0_matrix");
+    {
+        ModuleBase::TITLE("ABFs_Construct::PCA::get_column_mean0_matrix");
     RI::Tensor<double> m_new(m.shape);
     for (std::size_t ic = 0; ic != m.shape[1]; ++ic)
-		{
+        {
         double sum = 0;
         for (std::size_t ir = 0; ir != m.shape[0]; ++ir)
         {
@@ -151,19 +151,19 @@ RI::Tensor<double> get_column_mean0_matrix(const RI::Tensor<double>& m)
         {
             m_new(ir, ic) = m(ir, ic) - mean;
 }
-		}
-		return m_new;
-	}
+        }
+        return m_new;
+    }
 
-	std::vector<std::vector<std::pair<std::vector<double>, RI::Tensor<double>>>> cal_PCA(
+    std::vector<std::vector<std::pair<std::vector<double>, RI::Tensor<double>>>> cal_PCA(
     const UnitCell& ucell,
         const LCAO_Orbitals& orb,
     const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& lcaos,
     const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs,
     const double kmesh_times)
-	{
-		ModuleBase::TITLE("ABFs_Construct::PCA::cal_PCA");
-		
+    {
+        ModuleBase::TITLE("ABFs_Construct::PCA::cal_PCA");
+        
     const ModuleBase::Element_Basis_Index::Range range_lcaos = ModuleBase::Element_Basis_Index::construct_range(lcaos);
     const ModuleBase::Element_Basis_Index::IndexLNM index_lcaos
         = ModuleBase::Element_Basis_Index::construct_index(range_lcaos);
@@ -172,68 +172,68 @@ RI::Tensor<double> get_column_mean0_matrix(const RI::Tensor<double>& m)
     const ModuleBase::Element_Basis_Index::IndexLNM index_abfs
         = ModuleBase::Element_Basis_Index::construct_index(range_abfs);
 
-	Matrix_Orbs21 m_abfslcaos_lcaos;
+    Matrix_Orbs21 m_abfslcaos_lcaos;
     m_abfslcaos_lcaos.init(abfs, lcaos, lcaos, ucell, orb, kmesh_times);
 
     std::map<std::size_t, std::map<std::size_t, std::set<double>>> delta_R;
     for (std::size_t it = 0; it != abfs.size(); ++it)
         { delta_R[it][it] = {0.0}; }
-		m_abfslcaos_lcaos.init_radial_table(delta_R);
-		
+        m_abfslcaos_lcaos.init_radial_table(delta_R);
+        
     std::vector<std::vector<std::pair<std::vector<double>, RI::Tensor<double>>>> eig(abfs.size());
     for (std::size_t T = 0; T != abfs.size(); ++T)
-		{
+        {
         const RI::Tensor<double> A = m_abfslcaos_lcaos.cal_overlap_matrix<double>(T,
-				T, 
+                T, 
                                                                                   ModuleBase::Vector3<double>{0, 0, 0},
                                                                                   ModuleBase::Vector3<double>{0, 0, 0},
-				index_abfs, 
-				index_lcaos,
-				index_lcaos,
-				Matrix_Orbs21::Matrix_Order::A2BA1);
-			
-			eig[T].resize(abfs[T].size());
+                index_abfs, 
+                index_lcaos,
+                index_lcaos,
+                Matrix_Orbs21::Matrix_Order::A2BA1);
+            
+            eig[T].resize(abfs[T].size());
         for (std::size_t L = 0; L != abfs[T].size(); ++L)
-			{
+            {
             const RI::Tensor<double> A_sub = get_sub_matrix(A, T, L, range_abfs, index_abfs);
-				RI::Tensor<double> mm = A_sub.transpose() * A_sub;
-				std::vector<double> eig_value(mm.shape[0]);
-				
+                RI::Tensor<double> mm = A_sub.transpose() * A_sub;
+                std::vector<double> eig_value(mm.shape[0]);
+                
             int info = 1;
 
             tensor_syev<double>('V', 'L', mm, eig_value.data(), info);
 
             if (info)
-				{
-					std::cout << std::endl << "info_dsyev = " << info << std::endl;
+                {
+                    std::cout << std::endl << "info_dsyev = " << info << std::endl;
                 auto tensor_print = [](RI::Tensor<double>& m, std::ostream& os, const double threshold) {
-						for (int ir = 0; ir != m.shape[0]; ++ir)
-						{
-							for (int ic = 0; ic != m.shape[1]; ++ic)
-							{
+                        for (int ir = 0; ir != m.shape[0]; ++ir)
+                        {
+                            for (int ic = 0; ic != m.shape[1]; ++ic)
+                            {
                             if (std::abs(m(ir, ic)) > threshold)
                             {
-									os << m(ir, ic) << "\t";
+                                    os << m(ir, ic) << "\t";
                             }
                             else
                             {
-									os << 0 << "\t";
+                                    os << 0 << "\t";
 }
-							}
-							os << std::endl;
-						}
-						os << std::endl;
-					};
-					tensor_print(mm, GlobalV::ofs_warning, 0.0);
+                            }
+                            os << std::endl;
+                        }
+                        os << std::endl;
+                    };
+                    tensor_print(mm, GlobalV::ofs_warning, 0.0);
                 std::cout << "in file " << __FILE__ << " line " << __LINE__ << std::endl;
-					ModuleBase::QUIT();
-				}
+                    ModuleBase::QUIT();
+                }
             eig[T][L] = std::make_pair(eig_value, mm);
-			}
-		}
-		
-		return eig;
-	}
+            }
+        }
+        
+        return eig;
+    }
 
 } // namespace PCA
 } // namespace ABFs_Construct
diff --git a/source/source_lcao/module_ri/abfs_construct_pca.h b/source/source_lcao/module_ri/abfs_construct_pca.h
index d6e5409710a..9bfc4d36a4c 100644
--- a/source/source_lcao/module_ri/abfs_construct_pca.h
+++ b/source/source_lcao/module_ri/abfs_construct_pca.h
@@ -16,7 +16,7 @@ namespace ABFs_Construct
 namespace PCA
 {
 extern std::vector<std::vector<std::pair<std::vector<double>, RI::Tensor<double>>>> cal_PCA(
-		const UnitCell& ucell,
+        const UnitCell& ucell,
     const LCAO_Orbitals& orb,
     const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& lcaos,
     const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs, // abfs must be orthonormal
diff --git a/source/source_lcao/module_ri/abfs_vector3_order.h b/source/source_lcao/module_ri/abfs_vector3_order.h
index 4857770ea0f..d37c35421ed 100644
--- a/source/source_lcao/module_ri/abfs_vector3_order.h
+++ b/source/source_lcao/module_ri/abfs_vector3_order.h
@@ -15,9 +15,9 @@
 template<typename T> class Abfs::Vector3_Order: public ModuleBase::Vector3<T>
 {
 public: 
-	Vector3_Order(const ModuleBase::Vector3<T> &v):ModuleBase::Vector3<T>(v){}
-	Vector3_Order(const T &x,const T &y,const T &z):ModuleBase::Vector3<T>(x,y,z){}
-	Vector3_Order()=default;
+    Vector3_Order(const ModuleBase::Vector3<T> &v):ModuleBase::Vector3<T>(v){}
+    Vector3_Order(const T &x,const T &y,const T &z):ModuleBase::Vector3<T>(x,y,z){}
+    Vector3_Order()=default;
 };
 
 template<typename T>
@@ -26,65 +26,65 @@ bool operator< ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T>
 template<>
 inline bool operator< ( const Abfs::Vector3_Order<double> &v1, const Abfs::Vector3_Order<double> &v2 )
 {
-	// threshold is used when v1 and v2 are approximately equal with double numerical error,
-	// but a strange bug occurs at LRI_CV::dVws.
-	// Peize Lin change at 2023.04.29
-	if      ( v1.x < v2.x ) return true;
-	else if ( v1.x > v2.x ) return false;
-	if      ( v1.y < v2.y ) return true;
-	else if ( v1.y > v2.y ) return false;
-	if      ( v1.z < v2.z ) return true;
-	else if ( v1.z > v2.z ) return false;
-	return false;
+    // threshold is used when v1 and v2 are approximately equal with double numerical error,
+    // but a strange bug occurs at LRI_CV::dVws.
+    // Peize Lin change at 2023.04.29
+    if      ( v1.x < v2.x ) return true;
+    else if ( v1.x > v2.x ) return false;
+    if      ( v1.y < v2.y ) return true;
+    else if ( v1.y > v2.y ) return false;
+    if      ( v1.z < v2.z ) return true;
+    else if ( v1.z > v2.z ) return false;
+    return false;
 }
 
 template<>
 inline bool operator< ( const Abfs::Vector3_Order<int> &v1, const Abfs::Vector3_Order<int> &v2 )
 {
-	if      ( v1.x < v2.x ) return true;
-	else if ( v1.x > v2.x ) return false;
-	if      ( v1.y < v2.y ) return true;
-	else if ( v1.y > v2.y ) return false;
-	if      ( v1.z < v2.z ) return true;
-	else if ( v1.z > v2.z ) return false;
-	return false;
+    if      ( v1.x < v2.x ) return true;
+    else if ( v1.x > v2.x ) return false;
+    if      ( v1.y < v2.y ) return true;
+    else if ( v1.y > v2.y ) return false;
+    if      ( v1.z < v2.z ) return true;
+    else if ( v1.z > v2.z ) return false;
+    return false;
 }
 
 /*
 template<typename T>
 bool operator> ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 )
 {
-	if( v1.x>v2.x )       return true;
-	else if ( v1.x<v2.x ) return false;
-	if( v1.y>v2.y )       return true;
-	else if ( v1.y<v2.y ) return false;
-	if( v1.z>v2.z )       return true;
-	else if ( v1.z<v2.z ) return false;
-	return false;
+    if( v1.x>v2.x )       return true;
+    else if ( v1.x<v2.x ) return false;
+    if( v1.y>v2.y )       return true;
+    else if ( v1.y<v2.y ) return false;
+    if( v1.z>v2.z )       return true;
+    else if ( v1.z<v2.z ) return false;
+    return false;
 }
 
 template<typename T>
 bool operator<= ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 )
 {
-	if( v1.x<v2.x )       return true;
-	else if ( v1.x>v2.x ) return false;
-	if( v1.y<v2.y )       return true;
-	else if ( v1.y>v2.y ) return false;
-	if( v1.z<v2.z )       return true;
-	else if ( v1.z>v2.z ) return false;
-	return true;
+    if( v1.x<v2.x )       return true;
+    else if ( v1.x>v2.x ) return false;
+    if( v1.y<v2.y )       return true;
+    else if ( v1.y>v2.y ) return false;
+    if( v1.z<v2.z )       return true;
+    else if ( v1.z>v2.z ) return false;
+    return true;
 }
 
 template<typename T>
 bool operator>= ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 )
 {
-	if( v1.x>v2.x )       return true;
-	else if ( v1.x<v2.x ) return false;
-	if( v1.y>v2.y )       return true;
-	else if ( v1.y<v2.y ) return false;
-	if( v1.z>v2.z )       return true;
-	else if ( v1.z<v2.z ) return false;
-	return true;
+    if( v1.x>v2.x )       return true;
+    else if ( v1.x<v2.x ) return false;
+    if( v1.y>v2.y )       return true;
+    else if ( v1.y<v2.y ) return false;
+    if( v1.z>v2.z )       return true;
+    else if ( v1.z<v2.z ) return false;
+    return true;
 }
 */
 
@@ -92,9 +92,9 @@ bool operator>= ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T>
 template<typename T>
 Abfs::Vector3_Order<T> operator% ( const Abfs::Vector3_Order<T> &v1, const Abfs::Vector3_Order<T> &v2 )
 {
-	auto mod = [](const int i, const int n){ return (i%n+3*n/2)%n-n/2; };			// [-n/2,n/2]
+    auto mod = [](const int i, const int n){ return (i%n+3*n/2)%n-n/2; };			// [-n/2,n/2]
 //	auto mod = [](const int i, const int n){ return (i%n+n)%n; };					// [0,n]
-	return Abfs::Vector3_Order<T>{ mod(v1.x,v2.x), mod(v1.y,v2.y), mod(v1.z,v2.z) };
+    return Abfs::Vector3_Order<T>{ mod(v1.x,v2.x), mod(v1.y,v2.y), mod(v1.z,v2.z) };
 }
 
 #endif	// ABFS_VECTOR3_ORDER_H
diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp
index 3970b98f41d..6903b172154 100644
--- a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp
+++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp
@@ -5,146 +5,146 @@
 
 namespace Conv_Coulomb_Pot_K
 {
-	std::vector<double> cal_psi_fock_limits(
-		const std::vector<double> & psif)
-	{
-		std::vector<double> psik2_ccp(psif.size());
-		for( size_t ik=0; ik<psif.size(); ++ik )
-			{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik]; }
-		return psik2_ccp;
-	}
+    std::vector<double> cal_psi_fock_limits(
+        const std::vector<double> & psif)
+    {
+        std::vector<double> psik2_ccp(psif.size());
+        for( size_t ik=0; ik<psif.size(); ++ik )
+            { psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik]; }
+        return psik2_ccp;
+    }
 
-	// rongshi add 2022-07-27
-	// Sphere truction -- Spencer
-	std::vector<double> cal_psi_fock_spencer(
-		const std::vector<double> &psif,
-		const std::vector<double> &k_radial,
-		const double rcut)
-	{
-		std::vector<double> psik2_ccp(psif.size());
-		for (size_t ik = 0; ik < psif.size(); ++ik)
-			{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * rcut)); }
-		return psik2_ccp;
-	}
+    // rongshi add 2022-07-27
+    // Sphere truction -- Spencer
+    std::vector<double> cal_psi_fock_spencer(
+        const std::vector<double> &psif,
+        const std::vector<double> &k_radial,
+        const double rcut)
+    {
+        std::vector<double> psik2_ccp(psif.size());
+        for (size_t ik = 0; ik < psif.size(); ++ik)
+            { psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1 - std::cos(k_radial[ik] * rcut)); }
+        return psik2_ccp;
+    }
 
 
-	std::vector<double> cal_psi_erfc_limits(
-		const std::vector<double> & psif,
-		const std::vector<double> & k_radial,
-		const double erfc_omega)
-	{
-		std::vector<double> psik2_ccp(psif.size());
-		for( size_t ik=0; ik<psif.size(); ++ik )
-			{ psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1-std::exp(-(k_radial[ik]*k_radial[ik])/(4*erfc_omega*erfc_omega))); }
-		return psik2_ccp;
-	}
+    std::vector<double> cal_psi_erfc_limits(
+        const std::vector<double> & psif,
+        const std::vector<double> & k_radial,
+        const double erfc_omega)
+    {
+        std::vector<double> psik2_ccp(psif.size());
+        for( size_t ik=0; ik<psif.size(); ++ik )
+            { psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * (1-std::exp(-(k_radial[ik]*k_radial[ik])/(4*erfc_omega*erfc_omega))); }
+        return psik2_ccp;
+    }
 
-	std::vector<double> cal_psi_erfc_spencer(
-								const std::vector<double>& psif,
+    std::vector<double> cal_psi_erfc_spencer(
+                                const std::vector<double>& psif,
                                 const std::vector<double>& k_radial,
                                 const double erfc_omega,
                                 const double rcut)
-	{
-		double eps = 1e-14;
-		std::vector<double> psik2_ccp(psif.size());
-		for (size_t ik = 0; ik < psif.size(); ++ik)
-		{
-	        double temp0 = std::cos(k_radial[ik] * rcut) * std::erfc(erfc_omega * rcut);
-	        double temp1 = std::exp(-(k_radial[ik] * k_radial[ik]) / (4 * erfc_omega * erfc_omega));
-			std::complex<double> temp2 = std::complex<double>(0, 0);
-			std::complex<double> temp3 = std::complex<double>(0, 0);
-			if (temp1 >= eps)
-			{
-	            temp2 = ModuleBase::ErrorFunc::erf(0.5 * (ModuleBase::IMAG_UNIT * k_radial[ik] + 2 * erfc_omega * erfc_omega * rcut)
-													/ erfc_omega);
-				temp3 = ModuleBase::NEG_IMAG_UNIT
-	                    * ModuleBase::ErrorFunc::erfi(0.5 * k_radial[ik] / erfc_omega + ModuleBase::IMAG_UNIT * erfc_omega * rcut);
-			}
-	        std::complex<double> fock_part = -0.5 * (-2 + 2 * temp0 + temp1 * (temp2 + temp3));
-        	psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * fock_part.real();
-		}
-		return psik2_ccp;
-	}
+    {
+        double eps = 1e-14;
+        std::vector<double> psik2_ccp(psif.size());
+        for (size_t ik = 0; ik < psif.size(); ++ik)
+        {
+            double temp0 = std::cos(k_radial[ik] * rcut) * std::erfc(erfc_omega * rcut);
+            double temp1 = std::exp(-(k_radial[ik] * k_radial[ik]) / (4 * erfc_omega * erfc_omega));
+            std::complex<double> temp2 = std::complex<double>(0, 0);
+            std::complex<double> temp3 = std::complex<double>(0, 0);
+            if (temp1 >= eps)
+            {
+                temp2 = ModuleBase::ErrorFunc::erf(0.5 * (ModuleBase::IMAG_UNIT * k_radial[ik] + 2 * erfc_omega * erfc_omega * rcut)
+                                                    / erfc_omega);
+                temp3 = ModuleBase::NEG_IMAG_UNIT
+                        * ModuleBase::ErrorFunc::erfi(0.5 * k_radial[ik] / erfc_omega + ModuleBase::IMAG_UNIT * erfc_omega * rcut);
+            }
+            std::complex<double> fock_part = -0.5 * (-2 + 2 * temp0 + temp1 * (temp2 + temp3));
+            psik2_ccp[ik] = ModuleBase::FOUR_PI * psif[ik] * fock_part.real();
+        }
+        return psik2_ccp;
+    }
 
 
-	template<>
-	Numerical_Orbital_Lm cal_orbs_ccp<Numerical_Orbital_Lm>(
-		const Numerical_Orbital_Lm &orbs,
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const double rmesh_times)
-	{
-		std::vector<double> psik2_ccp(orbs.get_psif().size(), 0.0);
+    template<>
+    Numerical_Orbital_Lm cal_orbs_ccp<Numerical_Orbital_Lm>(
+        const Numerical_Orbital_Lm &orbs,
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const double rmesh_times)
+    {
+        std::vector<double> psik2_ccp(orbs.get_psif().size(), 0.0);
 
-		for(const auto &param_list : coulomb_param)
-		{
-			switch(param_list.first)
-			{
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
-				{
-					for(const auto &param : param_list.second)
-					{
-						if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier")
-							{ psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_limits( orbs.get_psif() ); }
-						else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer")
-							{ psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("Rcut")) ); }
-						else
-							{ throw std::invalid_argument( "singularity_correction = " + param.at("singularity_correction") + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__) ); }
-					}
-					break;
-				}
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc:
-				{
-					for(const auto &param : param_list.second)
-					{
-						if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier")
-							{ psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_limits( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")) ); }
-						else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer")
-							{ psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")), std::stod(param.at("Rcut")) ); }
-						else
-							{ throw std::invalid_argument( "singularity_correction = " + param.at("singularity_correction") + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__) ); }
-					}
-					break;
-				}
-				default:
-				{
-					throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
-				}
-			}
-		}
+        for(const auto &param_list : coulomb_param)
+        {
+            switch(param_list.first)
+            {
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
+                {
+                    for(const auto &param : param_list.second)
+                    {
+                        if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier")
+                            { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_limits( orbs.get_psif() ); }
+                        else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer")
+                            { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("Rcut")) ); }
+                        else
+                            { throw std::invalid_argument( "singularity_correction = " + param.at("singularity_correction") + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__) ); }
+                    }
+                    break;
+                }
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc:
+                {
+                    for(const auto &param : param_list.second)
+                    {
+                        if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier")
+                            { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_limits( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")) ); }
+                        else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer")
+                            { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")), std::stod(param.at("Rcut")) ); }
+                        else
+                            { throw std::invalid_argument( "singularity_correction = " + param.at("singularity_correction") + " in " + std::string(__FILE__) + " line " + std::to_string(__LINE__) ); }
+                    }
+                    break;
+                }
+                default:
+                {
+                    throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
+                }
+            }
+        }
 
-		const double dr = orbs.get_rab().back();
-		const int Nr = (static_cast<int>(orbs.getNr()*rmesh_times)) | 1;
+        const double dr = orbs.get_rab().back();
+        const int Nr = (static_cast<int>(orbs.getNr()*rmesh_times)) | 1;
 
-		std::vector<double> rab(Nr);
-		for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
-			{ rab[ir] = orbs.getRab(ir); }
-		for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
-			{ rab[ir] = dr; }
+        std::vector<double> rab(Nr);
+        for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
+            { rab[ir] = orbs.getRab(ir); }
+        for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
+            { rab[ir] = dr; }
 
-		std::vector<double> r_radial(Nr);
-		for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
-			{ r_radial[ir] = orbs.getRadial(ir); }
-		for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
-			{ r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr; }
+        std::vector<double> r_radial(Nr);
+        for( size_t ir=0; ir<std::min(orbs.getNr(),Nr); ++ir )
+            { r_radial[ir] = orbs.getRadial(ir); }
+        for( size_t ir=orbs.getNr(); ir<Nr; ++ir )
+            { r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr; }
 
-		Numerical_Orbital_Lm orbs_ccp;
-		orbs_ccp.set_orbital_info(
-			orbs.getLabel(),
-			orbs.getType(),
-			orbs.getL(),
-			orbs.getChi(),
-			Nr,
-			ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab),
-			ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial),
-			Numerical_Orbital_Lm::Psi_Type::Psik2,
-			ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2_ccp),
-			orbs.getNk(),
-			orbs.getDk(),
-			orbs.getDruniform(),
-			false,
-			true, PARAM.inp.cal_force);
-		return orbs_ccp;
-	}
+        Numerical_Orbital_Lm orbs_ccp;
+        orbs_ccp.set_orbital_info(
+            orbs.getLabel(),
+            orbs.getType(),
+            orbs.getL(),
+            orbs.getChi(),
+            Nr,
+            ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab),
+            ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial),
+            Numerical_Orbital_Lm::Psi_Type::Psik2,
+            ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2_ccp),
+            orbs.getNk(),
+            orbs.getDk(),
+            orbs.getDruniform(),
+            false,
+            true, PARAM.inp.cal_force);
+        return orbs_ccp;
+    }
 
     template <>
     Numerical_Orbital_Lm cal_orbs_ccp_spencer<Numerical_Orbital_Lm>(
@@ -251,16 +251,16 @@ namespace Conv_Coulomb_Pot_K
     }
 
     template<>
-	double get_rmesh_proportion(
-		const Numerical_Orbital_Lm &orbs,
-		const double psi_threshold)
-	{
-		for(int ir=orbs.getNr()-1; ir>=0; --ir)
-		{
-			if(std::abs(orbs.getPsi(ir))>=psi_threshold)
-				{ return static_cast<double>(ir)/orbs.getNr(); }
-		}
-		return 0.0;
-	}
+    double get_rmesh_proportion(
+        const Numerical_Orbital_Lm &orbs,
+        const double psi_threshold)
+    {
+        for(int ir=orbs.getNr()-1; ir>=0; --ir)
+        {
+            if(std::abs(orbs.getPsi(ir))>=psi_threshold)
+                { return static_cast<double>(ir)/orbs.getNr(); }
+        }
+        return 0.0;
+    }
 
 }
diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.h b/source/source_lcao/module_ri/conv_coulomb_pot_k.h
index bae445b6070..1b5657767c1 100644
--- a/source/source_lcao/module_ri/conv_coulomb_pot_k.h
+++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.h
@@ -7,43 +7,43 @@
 
 namespace Conv_Coulomb_Pot_K
 {
-	// Constrains the scalar cal_orbs_ccp/cal_orbs_ccp_spencer overloads below:
-	// icpc cannot order them against the recursive std::vector overloads and
-	// reports an ambiguity, so the scalar overload is disabled for vectors.
-	template<typename T> struct is_std_vector : std::false_type {};
-	template<typename T, typename Alloc> struct is_std_vector<std::vector<T, Alloc>> : std::true_type {};
-
-	template<typename T> extern typename std::enable_if<!is_std_vector<T>::value, T>::type cal_orbs_ccp(
-		const T &orbs,
-		const CoulombParam &coulomb_param,
-		const double rmesh_times);
-
-	template<typename T> extern typename std::enable_if<!is_std_vector<T>::value, T>::type cal_orbs_ccp_spencer(
-		const T &orbs,
-		const CoulombParam &coulomb_param,
-		const double rmesh_times);
+    // Constrains the scalar cal_orbs_ccp/cal_orbs_ccp_spencer overloads below:
+    // icpc cannot order them against the recursive std::vector overloads and
+    // reports an ambiguity, so the scalar overload is disabled for vectors.
+    template<typename T> struct is_std_vector : std::false_type {};
+    template<typename T, typename Alloc> struct is_std_vector<std::vector<T, Alloc>> : std::true_type {};
+
+    template<typename T> extern typename std::enable_if<!is_std_vector<T>::value, T>::type cal_orbs_ccp(
+        const T &orbs,
+        const CoulombParam &coulomb_param,
+        const double rmesh_times);
+
+    template<typename T> extern typename std::enable_if<!is_std_vector<T>::value, T>::type cal_orbs_ccp_spencer(
+        const T &orbs,
+        const CoulombParam &coulomb_param,
+        const double rmesh_times);
 
   //private:
-	template< typename T > extern double get_rmesh_proportion(
-		const T &orbs,
-		const double psi_threshold);
+    template< typename T > extern double get_rmesh_proportion(
+        const T &orbs,
+        const double psi_threshold);
 
   //private:
-	extern std::vector<double> cal_psi_fock_limits(
-		const std::vector<double> & psif);
-	extern std::vector<double> cal_psi_fock_spencer(
-		const std::vector<double> &psif,
-		const std::vector<double> &k_radial,
-		const double rcut);
-	extern std::vector<double> cal_psi_erfc_limits(
-		const std::vector<double> & psif,
-		const std::vector<double> & k_radial,
-		const double erfc_omega);
-	extern std::vector<double> cal_psi_erfc_spencer(
-		const std::vector<double> & psif,
-		const std::vector<double> & k_radial,
-		const double erfc_omega,
-		const double rcut);
+    extern std::vector<double> cal_psi_fock_limits(
+        const std::vector<double> & psif);
+    extern std::vector<double> cal_psi_fock_spencer(
+        const std::vector<double> &psif,
+        const std::vector<double> &k_radial,
+        const double rcut);
+    extern std::vector<double> cal_psi_erfc_limits(
+        const std::vector<double> & psif,
+        const std::vector<double> & k_radial,
+        const double erfc_omega);
+    extern std::vector<double> cal_psi_erfc_spencer(
+        const std::vector<double> & psif,
+        const std::vector<double> & k_radial,
+        const double erfc_omega,
+        const double rcut);
 }
 
 #include "conv_coulomb_pot_k.hpp"
diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp b/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp
index bfd07fc17b2..1c1627f1fb3 100644
--- a/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp
+++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp
@@ -9,59 +9,59 @@
 namespace Conv_Coulomb_Pot_K
 {
 
-	template< typename T >
-	std::vector<T> cal_orbs_ccp(
-		const std::vector<T> & orbs,
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const double rmesh_times)
-	{
-		std::vector<T> orbs_ccp(orbs.size());
-		for( size_t i=0; i!=orbs.size(); ++i )
-			orbs_ccp[i] = cal_orbs_ccp(orbs[i], coulomb_param, rmesh_times);
-		return orbs_ccp;
-	}
+    template< typename T >
+    std::vector<T> cal_orbs_ccp(
+        const std::vector<T> & orbs,
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const double rmesh_times)
+    {
+        std::vector<T> orbs_ccp(orbs.size());
+        for( size_t i=0; i!=orbs.size(); ++i )
+            orbs_ccp[i] = cal_orbs_ccp(orbs[i], coulomb_param, rmesh_times);
+        return orbs_ccp;
+    }
 
-	template< typename T >
-	double get_rmesh_proportion(
-		const std::vector<T> & orbs,
-		const double psi_threshold)
-	{
-		double rmesh_proportion=0;
-		for( const auto &orb : orbs )
-			rmesh_proportion = std::max(rmesh_proportion, get_rmesh_proportion(orb,psi_threshold));
-		return rmesh_proportion;
-	}
+    template< typename T >
+    double get_rmesh_proportion(
+        const std::vector<T> & orbs,
+        const double psi_threshold)
+    {
+        double rmesh_proportion=0;
+        for( const auto &orb : orbs )
+            rmesh_proportion = std::max(rmesh_proportion, get_rmesh_proportion(orb,psi_threshold));
+        return rmesh_proportion;
+    }
 
-	template< typename T >
-	std::vector<T> cal_orbs_ccp_spencer(
-		const std::vector<T> & orbs,
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const double rmesh_times)
-	{
-		std::vector<T> orbs_ccp(orbs.size());
-		for( size_t i=0; i!=orbs.size(); ++i )
-			orbs_ccp[i] = cal_orbs_ccp_spencer(orbs[i], coulomb_param, rmesh_times);
-		return orbs_ccp;
-	}
+    template< typename T >
+    std::vector<T> cal_orbs_ccp_spencer(
+        const std::vector<T> & orbs,
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const double rmesh_times)
+    {
+        std::vector<T> orbs_ccp(orbs.size());
+        for( size_t i=0; i!=orbs.size(); ++i )
+            orbs_ccp[i] = cal_orbs_ccp_spencer(orbs[i], coulomb_param, rmesh_times);
+        return orbs_ccp;
+    }
 
-	// for cal_orbs_ccp()
-	template<typename T>
-	std::vector<T> operator*(const T &s, const std::vector<T> &v_in)
-	{
-		std::vector<T> v(v_in.size());
-		for(std::size_t i=0; i<v.size(); ++i)
-			{ v[i] = s * v_in[i]; }
-		return v;
-	}
-	template<typename T>
-	std::vector<T> operator+ (const std::vector<T> &v1, const std::vector<T> &v2)
-	{
-		assert(v1.size()==v2.size());
-		std::vector<T> v(v1.size());
-		for(std::size_t i=0; i<v.size(); ++i)
-			{ v[i] = v1[i] + v2[i]; }
-		return v;
-	}
+    // for cal_orbs_ccp()
+    template<typename T>
+    std::vector<T> operator*(const T &s, const std::vector<T> &v_in)
+    {
+        std::vector<T> v(v_in.size());
+        for(std::size_t i=0; i<v.size(); ++i)
+            { v[i] = s * v_in[i]; }
+        return v;
+    }
+    template<typename T>
+    std::vector<T> operator+ (const std::vector<T> &v1, const std::vector<T> &v2)
+    {
+        assert(v1.size()==v2.size());
+        std::vector<T> v(v1.size());
+        for(std::size_t i=0; i<v.size(); ++i)
+            { v[i] = v1[i] + v2[i]; }
+        return v;
+    }
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/ewald_vq.h b/source/source_lcao/module_ri/ewald_vq.h
index a38b57fc8a9..f717d54206c 100644
--- a/source/source_lcao/module_ri/ewald_vq.h
+++ b/source/source_lcao/module_ri/ewald_vq.h
@@ -23,7 +23,7 @@ class Ewald_Vq
 {
   public:
     Ewald_Vq();
-	~Ewald_Vq();
+    ~Ewald_Vq();
     /**
      * @brief The Ewald summation decomposes the bare Coulomb interaction into two components: 
      *   the short-range contribution, evaluated in real space, and the long-range contribution, 
diff --git a/source/source_lcao/module_ri/ewald_vq.hpp b/source/source_lcao/module_ri/ewald_vq.hpp
index 5e8e091b1a8..d368b5565c7 100644
--- a/source/source_lcao/module_ri/ewald_vq.hpp
+++ b/source/source_lcao/module_ri/ewald_vq.hpp
@@ -138,13 +138,13 @@ double Ewald_Vq<Tdata>::get_singular_chi(const UnitCell& ucell, const std::vecto
 
     double chi = 0.0;
     for(const auto &param : param_list)
-	{
+    {
         if(param.at("singularity_correction") == "carrier")
-		{
+        {
             chi = Singular_Value::cal_carrier(ucell, this->kvec_c, qdiv, 100, 30, 1e-6, 3);
         }
         else if(param.at("singularity_correction") == "massidda")
-		{
+        {
             chi = Singular_Value::cal_massidda(ucell, this->nmp, qdiv, 1, 5, 1e-4);
         }
         else
@@ -413,7 +413,7 @@ auto Ewald_Vq<Tdata>::set_Vq_dVq_gauss(const UnitCell& ucell,
 
     std::map<TA, std::map<TAK, Tresult>> Vq_dVq_gauss_out;
     for(const auto &param_list : this->coulomb_param)
-	{
+    {
         std::complex<double> alpha;
         for(const auto &param : param_list.second)
         {
diff --git a/source/source_lcao/module_ri/exx_abfs.h b/source/source_lcao/module_ri/exx_abfs.h
index 0c5c84f1628..be6101af4c8 100644
--- a/source/source_lcao/module_ri/exx_abfs.h
+++ b/source/source_lcao/module_ri/exx_abfs.h
@@ -11,13 +11,13 @@ using std::map;
 class Exx_Abfs
 {
 public:
-	class Jle;
-	class IO;
-	class Construct_Orbs;
-	class PCA;
-	
-	int rmesh_times = 5;				// Peize Lin test
-	int kmesh_times = 1;				// Peize Lin test
+    class Jle;
+    class IO;
+    class Construct_Orbs;
+    class PCA;
+    
+    int rmesh_times = 5;				// Peize Lin test
+    int kmesh_times = 1;				// Peize Lin test
 };
 
 #endif
diff --git a/source/source_lcao/module_ri/exx_abfs_ctor_orbs.cpp b/source/source_lcao/module_ri/exx_abfs_ctor_orbs.cpp
index 2c23f35e02f..3efac4ff9cb 100644
--- a/source/source_lcao/module_ri/exx_abfs_ctor_orbs.cpp
+++ b/source/source_lcao/module_ri/exx_abfs_ctor_orbs.cpp
@@ -8,435 +8,435 @@
 #include "source_lcao/module_ri/test_code/exx_abfs_ctor_orbs_test.h" // Peize Lin test
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_Orbs::change_orbs(
-	const LCAO_Orbitals &orbs_in,
-	const double kmesh_times )
+    const LCAO_Orbitals &orbs_in,
+    const double kmesh_times )
 {
     ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs");
 
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbs;
-	orbs.resize( orbs_in.get_ntype() );
-	for (int T = 0;  T < orbs_in.get_ntype() ; T++)
-	{
-		orbs[T].resize( orbs_in.Phi[T].getLmax()+1 );
-		for (int L=0; L <= orbs_in.Phi[T].getLmax() ; L++)
-		{
-			orbs[T][L].resize( orbs_in.Phi[T].getNchi(L) );
-			for (int N = 0; N < orbs_in.Phi[T].getNchi(L); ++N)
-			{
-				const auto &orb_origin = orbs_in.Phi[T].PhiLN(L,N);
-				orbs[T][L][N].set_orbital_info(
-					orb_origin.getLabel(),
-					orb_origin.getType(),
-					orb_origin.getL(),
-					orb_origin.getChi(),
-					orb_origin.getNr(),
-					orb_origin.getRab(),
-					orb_origin.getRadial(),
-					Numerical_Orbital_Lm::Psi_Type::Psi,
-					orb_origin.getPsi(),
-					static_cast<int>(orb_origin.getNk() * kmesh_times) | 1,		// Nk must be odd
-					orb_origin.getDk(),							// Peize Lin change 2017-04-16
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbs;
+    orbs.resize( orbs_in.get_ntype() );
+    for (int T = 0;  T < orbs_in.get_ntype() ; T++)
+    {
+        orbs[T].resize( orbs_in.Phi[T].getLmax()+1 );
+        for (int L=0; L <= orbs_in.Phi[T].getLmax() ; L++)
+        {
+            orbs[T][L].resize( orbs_in.Phi[T].getNchi(L) );
+            for (int N = 0; N < orbs_in.Phi[T].getNchi(L); ++N)
+            {
+                const auto &orb_origin = orbs_in.Phi[T].PhiLN(L,N);
+                orbs[T][L][N].set_orbital_info(
+                    orb_origin.getLabel(),
+                    orb_origin.getType(),
+                    orb_origin.getL(),
+                    orb_origin.getChi(),
+                    orb_origin.getNr(),
+                    orb_origin.getRab(),
+                    orb_origin.getRadial(),
+                    Numerical_Orbital_Lm::Psi_Type::Psi,
+                    orb_origin.getPsi(),
+                    static_cast<int>(orb_origin.getNk() * kmesh_times) | 1,		// Nk must be odd
+                    orb_origin.getDk(),							// Peize Lin change 2017-04-16
 //					orb_origin.getDk() / kmesh_times,
-					orb_origin.getDruniform(),
-					false,
-					true, PARAM.inp.cal_force);
-			}
-		}
-	}
-
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(orbs);
-	return orbs;
+                    orb_origin.getDruniform(),
+                    false,
+                    true, PARAM.inp.cal_force);
+            }
+        }
+    }
+
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(orbs);
+    return orbs;
 }
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_Orbs::change_orbs(
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_in,
-	const double kmesh_times )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_in,
+    const double kmesh_times )
 {
-	ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs");
-	return orbital( get_psi(orbs_in), orbs_in, kmesh_times );
+    ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::change_orbs");
+    return orbital( get_psi(orbs_in), orbs_in, kmesh_times );
 }
 
 // P = u/r * Y
 /*
 template<typename Orbs_Type>
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_Orbs::abfs_same_atom(
-	const Orbs_Type &orbs,
-	const double kmesh_times,
-	const double norm_threshold )
+    const Orbs_Type &orbs,
+    const double kmesh_times,
+    const double norm_threshold )
 {
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_psir = psir_mult_psir( orbs );
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_psir_orth = orth( abfs_same_atom_psir, orbs, norm_threshold );
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_psi_orth = div_r( abfs_same_atom_psir_orth, orbs.get_r_radial );
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-		abfs_same_atom = orbital( abfs_same_atom_psi_orth, orbs, kmesh_times );
-	return abfs_same_atom;
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_psir = psir_mult_psir( orbs );
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_psir_orth = orth( abfs_same_atom_psir, orbs, norm_threshold );
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_psi_orth = div_r( abfs_same_atom_psir_orth, orbs.get_r_radial );
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+        abfs_same_atom = orbital( abfs_same_atom_psi_orth, orbs, kmesh_times );
+    return abfs_same_atom;
 }
 */
 
 // P = f * Y
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_Orbs::abfs_same_atom(
-	const UnitCell &ucell,
+    const UnitCell &ucell,
     const LCAO_Orbitals& orb,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-	const double kmesh_times_mot,
-	const double times_threshold )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+    const double kmesh_times_mot,
+    const double times_threshold )
 {
-	ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::abfs_same_atom");
-	if(times_threshold>1)
-		{ return std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>(orb.get_ntype()); }
-
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_psi = psi_mult_psi( orbs );
-
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_orth_psi = orth( abfs_same_atom_psi, orbs );
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-		abfs_same_atom = orbital( abfs_same_atom_orth_psi, orbs, 1 );
-
-	#if TEST_EXX_LCAO==1
-		print_orbs(abfs_same_atom_psi,"abfs_same_atom_psi.dat");
-		print_orbs(abfs_same_atom_orth_psi,"abfs_same_atom_orth_psi.dat");
-	#elif TEST_EXX_LCAO==-1
-		#error "TEST_EXX_LCAO"
-	#endif
-
-	const std::vector<std::vector<std::vector<std::vector<double>>>>
-		abfs_same_atom_pca_psi = pca(ucell,orb, abfs_same_atom, orbs, kmesh_times_mot, times_threshold );
-
-	#if TEST_EXX_LCAO==1
-		print_orbs(abfs_same_atom_pca_psi,"abfs_same_atom_pca_psi.dat");
-	#elif TEST_EXX_LCAO==-1
-		#error "TEST_EXX_LCAO"
-	#endif
+    ModuleBase::TITLE("Exx_Abfs::Construct_Orbs::abfs_same_atom");
+    if(times_threshold>1)
+        { return std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>(orb.get_ntype()); }
+
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_psi = psi_mult_psi( orbs );
 
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_orth_psi = orth( abfs_same_atom_psi, orbs );
     const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-		abfs_same_atom_pca = orbital( abfs_same_atom_pca_psi, orbs, 1 );
+        abfs_same_atom = orbital( abfs_same_atom_orth_psi, orbs, 1 );
+
+    #if TEST_EXX_LCAO==1
+        print_orbs(abfs_same_atom_psi,"abfs_same_atom_psi.dat");
+        print_orbs(abfs_same_atom_orth_psi,"abfs_same_atom_orth_psi.dat");
+    #elif TEST_EXX_LCAO==-1
+        #error "TEST_EXX_LCAO"
+    #endif
+
+    const std::vector<std::vector<std::vector<std::vector<double>>>>
+        abfs_same_atom_pca_psi = pca(ucell,orb, abfs_same_atom, orbs, kmesh_times_mot, times_threshold );
+
+    #if TEST_EXX_LCAO==1
+        print_orbs(abfs_same_atom_pca_psi,"abfs_same_atom_pca_psi.dat");
+    #elif TEST_EXX_LCAO==-1
+        #error "TEST_EXX_LCAO"
+    #endif
+
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+        abfs_same_atom_pca = orbital( abfs_same_atom_pca_psi, orbs, 1 );
     return abfs_same_atom_pca;
 }
 
 /*
 template<>
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::psi_mult_psi(
-	const LCAO_Orbitals &orbs )
+    const LCAO_Orbitals &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( orbs.get_ntype() );
-	for( int T=0; T!=orbs.get_ntype(); ++T )
-	{
-		psi_mult_psi[T].resize( 2*orbs.Phi[T].getLmax()+1 );
-		for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 )
-		{
-			for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 )
-			{
-				for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 )
-				{
-					for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 )
-					{
-						assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() );
-
-						std::vector<double> mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() );
-						for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir)
-						{
-							mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi(ir) ;
-						}
-						for( int L_new=std::abs(L2-L1); L_new<=L1+L2; ++L_new )
-						{
-							psi_mult_psi[T][L_new].push_back(mult_psir);
-						}
-					}
-				}
-			}
-		}
-	}
-	return psi_mult_psi;
+    std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( orbs.get_ntype() );
+    for( int T=0; T!=orbs.get_ntype(); ++T )
+    {
+        psi_mult_psi[T].resize( 2*orbs.Phi[T].getLmax()+1 );
+        for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 )
+        {
+            for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 )
+            {
+                for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 )
+                {
+                    for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 )
+                    {
+                        assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() );
+
+                        std::vector<double> mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() );
+                        for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir)
+                        {
+                            mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi(ir) ;
+                        }
+                        for( int L_new=std::abs(L2-L1); L_new<=L1+L2; ++L_new )
+                        {
+                            psi_mult_psi[T][L_new].push_back(mult_psir);
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return psi_mult_psi;
 }
 */
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::psi_mult_psi(
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( orbs.size() );
-	for( int T=0; T!=orbs.size(); ++T )
-	{
-		psi_mult_psi[T].resize( 2*orbs[T].size()-1 );
-		for( int L1=0; L1!=orbs[T].size(); ++L1 )
-		{
-			for( int N1=0; N1!=orbs[T][L1].size(); ++N1 )
-			{
-				for( int L2=L1; L2!=orbs[T].size(); ++L2 )
-				{
-					for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 )
-					{
-						assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() );
-
-						std::vector<double> mult_psir( orbs[T][L1][N1].getNr() );
-						for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir)
-						{
-							mult_psir[ir] = orbs[T][L1][N1].getPsi(ir) * orbs[T][L2][N2].getPsi(ir) ;
-						}
-						for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
-						{
-							psi_mult_psi[T][L_new].push_back(mult_psir);
-						}
-					}
-				}
-			}
-		}
-	}
-	return psi_mult_psi;
+    std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( orbs.size() );
+    for( int T=0; T!=orbs.size(); ++T )
+    {
+        psi_mult_psi[T].resize( 2*orbs[T].size()-1 );
+        for( int L1=0; L1!=orbs[T].size(); ++L1 )
+        {
+            for( int N1=0; N1!=orbs[T][L1].size(); ++N1 )
+            {
+                for( int L2=L1; L2!=orbs[T].size(); ++L2 )
+                {
+                    for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 )
+                    {
+                        assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() );
+
+                        std::vector<double> mult_psir( orbs[T][L1][N1].getNr() );
+                        for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir)
+                        {
+                            mult_psir[ir] = orbs[T][L1][N1].getPsi(ir) * orbs[T][L2][N2].getPsi(ir) ;
+                        }
+                        for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
+                        {
+                            psi_mult_psi[T][L_new].push_back(mult_psir);
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return psi_mult_psi;
 }
 
 /*
 template<>
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::psir_mult_psir(
-	const LCAO_Orbitals &orbs )
+    const LCAO_Orbitals &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( orbs.get_ntype() );
-	for( int T=0; T!=orbs.get_ntype(); ++T )
-	{
-		psir_mult_psir[T].resize( 2*orbs.Phi[T].getLmax()+1 );
-		for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 )
-		{
-			for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 )
-			{
-				for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 )
-				{
-					for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 )
-					{
-						assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() );
-
-						std::vector<double> mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() );
-						for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir)
-						{
-							mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi_r(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi_r(ir) ;
-						}
-						for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
-						{
-							psir_mult_psir[T][L_new].push_back(mult_psir);
-						}
-					}
-				}
-			}
-		}
-	}
-	return psir_mult_psir;
+    std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( orbs.get_ntype() );
+    for( int T=0; T!=orbs.get_ntype(); ++T )
+    {
+        psir_mult_psir[T].resize( 2*orbs.Phi[T].getLmax()+1 );
+        for( int L1=0; L1<=orbs.Phi[T].getLmax(); ++L1 )
+        {
+            for( int N1=0; N1!=orbs.Phi[T].getNchi(L1); ++N1 )
+            {
+                for( int L2=L1; L2<=orbs.Phi[T].getLmax(); ++L2 )
+                {
+                    for( int N2=((L2==L1)?N1:0); N2!=orbs.Phi[T].getNchi(L2); ++N2 )
+                    {
+                        assert( orbs.Phi[T].PhiLN(L1,N1).getNr()==orbs.Phi[T].PhiLN(L2,N2).getNr() );
+
+                        std::vector<double> mult_psir( orbs.Phi[T].PhiLN(L1,N1).getNr() );
+                        for( int ir=0; ir!=orbs.Phi[T].PhiLN(L1,N1).getNr(); ++ir)
+                        {
+                            mult_psir[ir] = orbs.Phi[T].PhiLN(L1,N1).getPsi_r(ir) * orbs.Phi[T].PhiLN(L2,N2).getPsi_r(ir) ;
+                        }
+                        for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
+                        {
+                            psir_mult_psir[T][L_new].push_back(mult_psir);
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return psir_mult_psir;
 }
 */
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::psir_mult_psir(
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( orbs.size() );
-	for( int T=0; T!=orbs.size(); ++T )
-	{
-		psir_mult_psir[T].resize( 2*orbs[T].size()-1 );
-		for( int L1=0; L1!=orbs[T].size(); ++L1 )
-		{
-			for( int N1=0; N1!=orbs[T][L1].size(); ++N1 )
-			{
-				for( int L2=L1; L2!=orbs[T].size(); ++L2 )
-				{
-					for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 )
-					{
-						assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() );
-
-						std::vector<double> mult_psir( orbs[T][L1][N1].getNr() );
-						for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir)
-						{
-							mult_psir[ir] = orbs[T][L1][N1].getPsi_r(ir) * orbs[T][L2][N2].getPsi_r(ir) ;
-						}
-						for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
-						{
-							psir_mult_psir[T][L_new].push_back(mult_psir);
-						}
-					}
-				}
-			}
-		}
-	}
-	return psir_mult_psir;
+    std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( orbs.size() );
+    for( int T=0; T!=orbs.size(); ++T )
+    {
+        psir_mult_psir[T].resize( 2*orbs[T].size()-1 );
+        for( int L1=0; L1!=orbs[T].size(); ++L1 )
+        {
+            for( int N1=0; N1!=orbs[T][L1].size(); ++N1 )
+            {
+                for( int L2=L1; L2!=orbs[T].size(); ++L2 )
+                {
+                    for( int N2=((L2==L1)?N1:0); N2!=orbs[T][L2].size(); ++N2 )
+                    {
+                        assert( orbs[T][L1][N1].getNr()==orbs[T][L2][N2].getNr() );
+
+                        std::vector<double> mult_psir( orbs[T][L1][N1].getNr() );
+                        for( int ir=0; ir!=orbs[T][L1][N1].getNr(); ++ir)
+                        {
+                            mult_psir[ir] = orbs[T][L1][N1].getPsi_r(ir) * orbs[T][L2][N2].getPsi_r(ir) ;
+                        }
+                        for( int L_new=std::abs(L1-L2); L_new<=L1+L2; ++L_new )
+                        {
+                            psir_mult_psir[T][L_new].push_back(mult_psir);
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return psir_mult_psir;
 }
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::pca(
-	const UnitCell &ucell,
+    const UnitCell &ucell,
     const LCAO_Orbitals& orb,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-	const double kmesh_times_mot,
-	const double times_threshold )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+    const double kmesh_times_mot,
+    const double times_threshold )
 {
-	if(times_threshold>1)
-		return std::vector<std::vector<std::vector<std::vector<double>>>>(abfs.size());
+    if(times_threshold>1)
+        return std::vector<std::vector<std::vector<std::vector<double>>>>(abfs.size());
 
-	const std::vector<std::vector<std::pair<std::vector<double>,RI::Tensor<double>>>>
-		eig = ABFs_Construct::PCA::cal_PCA(ucell, orb, orbs, abfs, kmesh_times_mot );
+    const std::vector<std::vector<std::pair<std::vector<double>,RI::Tensor<double>>>>
+        eig = ABFs_Construct::PCA::cal_PCA(ucell, orb, orbs, abfs, kmesh_times_mot );
 
-	const std::vector<std::vector<std::vector<std::vector<double>>>> psis = get_psi( abfs );
-	std::vector<std::vector<std::vector<std::vector<double>>>> psis_new( psis.size() );
+    const std::vector<std::vector<std::vector<std::vector<double>>>> psis = get_psi( abfs );
+    std::vector<std::vector<std::vector<std::vector<double>>>> psis_new( psis.size() );
 
-	for( size_t T=0; T!=eig.size(); ++T )
-	{
-		double eig_value_max = 0;
-		for( size_t L=0; L!=eig[T].size(); ++L )
-			for( size_t M=0; M!=eig[T][L].first.size(); ++M )
-			{
+    for( size_t T=0; T!=eig.size(); ++T )
+    {
+        double eig_value_max = 0;
+        for( size_t L=0; L!=eig[T].size(); ++L )
+            for( size_t M=0; M!=eig[T][L].first.size(); ++M )
+            {
 //ofs<<T<<"\t"<<L<<"\t"<<M<<"\t"<<eig[T][L].first[M]<<std::endl;
-				eig_value_max = std::max( eig_value_max, eig[T][L].first[M] );
-			}
-		const double eig_value_threshold = eig_value_max * times_threshold;
+                eig_value_max = std::max( eig_value_max, eig[T][L].first[M] );
+            }
+        const double eig_value_threshold = eig_value_max * times_threshold;
 
 //ofs<<"eig_value_max:\t"<<eig_value_max<<std::endl;
 //ofs<<"eig_value_threshold:\t"<<eig_value_threshold<<std::endl;
 
-		if(eig_value_max)
-		{
-			psis_new[T].resize( psis[T].size() );
-			for( size_t L=0; L!=eig[T].size(); ++L )
-			{
-				const std::vector<double> &eig_value = eig[T][L].first;
-				const RI::Tensor<double> &eig_vec = eig[T][L].second;
-				for( size_t M=0; M!=eig_value.size(); ++M )
-				{
-					if( eig_value[M] > eig_value_threshold )
-					{
-						std::vector<double> psi_new( psis[T][L][0].size() );
-						for( size_t N=0; N!=psis[T][L].size(); ++N )
-							for( size_t ir=0; ir!=psi_new.size(); ++ir )
-								psi_new[ir] += eig_vec(M,N) * psis[T][L][N][ir];
-						psis_new[T][L].push_back( psi_new );
-					}
-				}
-			}
-		}
-		else
-		{
-			ModuleBase::WARNING(std::string(__FILE__),
-				"Element "+ModuleBase::GlobalFunc::TO_STRING(T)+" , all training data (lcao[i]*lcao[j]) are all the same. So PCA randomly choose an abf as the result.");
-			psis_new[T].resize( psis[T].size() );
-			for( size_t L=0; L!=psis[T].size(); ++L )
-				if( !psis[T][L].empty() )
-				{
-					psis_new[T][L].push_back(psis[T][L][0]);
-					break;
-				}
-		}
-	}
+        if(eig_value_max)
+        {
+            psis_new[T].resize( psis[T].size() );
+            for( size_t L=0; L!=eig[T].size(); ++L )
+            {
+                const std::vector<double> &eig_value = eig[T][L].first;
+                const RI::Tensor<double> &eig_vec = eig[T][L].second;
+                for( size_t M=0; M!=eig_value.size(); ++M )
+                {
+                    if( eig_value[M] > eig_value_threshold )
+                    {
+                        std::vector<double> psi_new( psis[T][L][0].size() );
+                        for( size_t N=0; N!=psis[T][L].size(); ++N )
+                            for( size_t ir=0; ir!=psi_new.size(); ++ir )
+                                psi_new[ir] += eig_vec(M,N) * psis[T][L][N][ir];
+                        psis_new[T][L].push_back( psi_new );
+                    }
+                }
+            }
+        }
+        else
+        {
+            ModuleBase::WARNING(std::string(__FILE__),
+                "Element "+ModuleBase::GlobalFunc::TO_STRING(T)+" , all training data (lcao[i]*lcao[j]) are all the same. So PCA randomly choose an abf as the result.");
+            psis_new[T].resize( psis[T].size() );
+            for( size_t L=0; L!=psis[T].size(); ++L )
+                if( !psis[T][L].empty() )
+                {
+                    psis_new[T][L].push_back(psis[T][L][0]);
+                    break;
+                }
+        }
+    }
 //ofs.close();
-	return psis_new;
+    return psis_new;
 }
 
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::orth(
-	const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-	const double norm_threshold )
+    const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+    const double norm_threshold )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psis_orth( psis.size() );
-	for( int T=0; T!=psis.size(); ++T )
-	{
-		const Numerical_Orbital_Lm &orb = orbs[T][0][0];
-		ModuleBase::Gram_Schmidt_Orth<double,double> gso(
-			orb.get_rab(),
-			ModuleBase::Gram_Schmidt_Orth<double,double>::Coordinate::Sphere );
-		psis_orth[T].resize( psis[T].size() );
-		for( int L=0; L!=psis[T].size(); ++L )
-		{
-			psis_orth[T][L] = gso.cal_orth( psis[T][L], norm_threshold );		// Peize Lin test 2016-10-08
+    std::vector<std::vector<std::vector<std::vector<double>>>> psis_orth( psis.size() );
+    for( int T=0; T!=psis.size(); ++T )
+    {
+        const Numerical_Orbital_Lm &orb = orbs[T][0][0];
+        ModuleBase::Gram_Schmidt_Orth<double,double> gso(
+            orb.get_rab(),
+            ModuleBase::Gram_Schmidt_Orth<double,double>::Coordinate::Sphere );
+        psis_orth[T].resize( psis[T].size() );
+        for( int L=0; L!=psis[T].size(); ++L )
+        {
+            psis_orth[T][L] = gso.cal_orth( psis[T][L], norm_threshold );		// Peize Lin test 2016-10-08
 //			psis_orth[T][L] = gso.cal_orth( psis[T][L] );		// Peize Lin test 2016-10-08
-		}
-	}
-	return psis_orth;
+        }
+    }
+    return psis_orth;
 }
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::div_r(
-	const std::vector<std::vector<std::vector<std::vector<double>>>> &psirs,
-	const std::vector<double> &r_radial )
+    const std::vector<std::vector<std::vector<std::vector<double>>>> &psirs,
+    const std::vector<double> &r_radial )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> psis( psirs.size() );
-	for( auto T=0; T!=psirs.size(); ++T )
-	{
-		psis[T].resize( psirs[T].size() );
-		for( auto L=0; L!=psirs[T].size(); ++L )
-		{
-			psis[T][L].resize( psirs[T][L].size() );
-			for( auto N=0; N!=psirs[T][L].size(); ++N )
-			{
-				psis[T][L][N].resize( psirs[T][L][N].size() );
-				psis[T][L][N][0] = 0;
-				for( auto ir=1; ir!=psirs[T][L][N].size(); ++ir )
-				{
-					psis[T][L][N][ir] = psirs[T][L][N][ir] / r_radial[ir];
-				}
-			}
-		}
-	}
-	return psis;
+    std::vector<std::vector<std::vector<std::vector<double>>>> psis( psirs.size() );
+    for( auto T=0; T!=psirs.size(); ++T )
+    {
+        psis[T].resize( psirs[T].size() );
+        for( auto L=0; L!=psirs[T].size(); ++L )
+        {
+            psis[T][L].resize( psirs[T][L].size() );
+            for( auto N=0; N!=psirs[T][L].size(); ++N )
+            {
+                psis[T][L][N].resize( psirs[T][L][N].size() );
+                psis[T][L][N][0] = 0;
+                for( auto ir=1; ir!=psirs[T][L][N].size(); ++ir )
+                {
+                    psis[T][L][N][ir] = psirs[T][L][N][ir] / r_radial[ir];
+                }
+            }
+        }
+    }
+    return psis;
 }
 
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::get_psi(
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> orbs_psi( orbs.size() );
-	for( int T=0; T!=orbs.size(); ++T )
-	{
-		orbs_psi[T].resize( orbs[T].size() );
-		for( int L=0; L!=orbs[T].size(); ++L )
-		{
-			orbs_psi[T][L].resize( orbs[T][L].size() );
-			for( int N=0; N!=orbs[T][L].size(); ++N )
-			{
-				orbs_psi[T][L][N] = orbs[T][L][N].get_psi();
-			}
-		}
-	}
-	return orbs_psi;
+    std::vector<std::vector<std::vector<std::vector<double>>>> orbs_psi( orbs.size() );
+    for( int T=0; T!=orbs.size(); ++T )
+    {
+        orbs_psi[T].resize( orbs[T].size() );
+        for( int L=0; L!=orbs[T].size(); ++L )
+        {
+            orbs_psi[T][L].resize( orbs[T][L].size() );
+            for( int N=0; N!=orbs[T][L].size(); ++N )
+            {
+                orbs_psi[T][L][N] = orbs[T][L][N].get_psi();
+            }
+        }
+    }
+    return orbs_psi;
 }
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::Construct_Orbs::orbital(
-	const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_info,
-	const double kmesh_times)
+    const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_info,
+    const double kmesh_times)
 {
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbs_new( psis.size() );
-	for( int T=0; T!=psis.size(); ++T )
-	{
-		const Numerical_Orbital_Lm &orb_info = orbs_info[T][0][0];
-		orbs_new[T].resize( psis[T].size() );
-		for( int L=0; L!=psis[T].size(); ++L )
-		{
-			orbs_new[T][L].resize( psis[T][L].size() );
-			for( int N=0; N!=psis[T][L].size(); ++N )
-			{
-				orbs_new[T][L][N].set_orbital_info(
-					orb_info.getLabel(),
-					T,
-					L,
-					N,
-					orb_info.getNr(),
-					orb_info.getRab(),
-					orb_info.getRadial(),
-					Numerical_Orbital_Lm::Psi_Type::Psi,
-					ModuleBase::GlobalFunc::VECTOR_TO_PTR(psis[T][L][N]),
-					static_cast<int>(orb_info.getNk() * kmesh_times) | 1,	// Nk must be odd
-					orb_info.getDk(),					// Peize Lin test 2017-04-16
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbs_new( psis.size() );
+    for( int T=0; T!=psis.size(); ++T )
+    {
+        const Numerical_Orbital_Lm &orb_info = orbs_info[T][0][0];
+        orbs_new[T].resize( psis[T].size() );
+        for( int L=0; L!=psis[T].size(); ++L )
+        {
+            orbs_new[T][L].resize( psis[T][L].size() );
+            for( int N=0; N!=psis[T][L].size(); ++N )
+            {
+                orbs_new[T][L][N].set_orbital_info(
+                    orb_info.getLabel(),
+                    T,
+                    L,
+                    N,
+                    orb_info.getNr(),
+                    orb_info.getRab(),
+                    orb_info.getRadial(),
+                    Numerical_Orbital_Lm::Psi_Type::Psi,
+                    ModuleBase::GlobalFunc::VECTOR_TO_PTR(psis[T][L][N]),
+                    static_cast<int>(orb_info.getNk() * kmesh_times) | 1,	// Nk must be odd
+                    orb_info.getDk(),					// Peize Lin test 2017-04-16
 //					orb_info.getDk() / kmesh_times,
-					orb_info.getDruniform(),
-					false,
-					true, PARAM.inp.cal_force);
-			}
-		}
-	}
-	return orbs_new;
+                    orb_info.getDruniform(),
+                    false,
+                    true, PARAM.inp.cal_force);
+            }
+        }
+    }
+    return orbs_new;
 }
 
 /*
 std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_Orbs::get_psi(
-	const LCAO_Orbitals &orbs )
+    const LCAO_Orbitals &orbs )
 {
-	std::vector<std::vector<std::vector<std::vector<double>>>> orbs_psi( orbs.get_ntype() );
-	for( int T=0; T!=orbs.get_ntype(); ++T )
+    std::vector<std::vector<std::vector<std::vector<double>>>> orbs_psi( orbs.get_ntype() );
+    for( int T=0; T!=orbs.get_ntype(); ++T )
     {
         orbs_psi[T].resize( orbs.Phi[T].getLmax()+1 );
         for( int L=0; L<=orbs.Phi[T].getLmax(); ++L )
@@ -473,25 +473,25 @@ inline const Numerical_Orbital_Lm &Exx_Abfs::Construct_Orbs::get_orbital(
 */
 
 void Exx_Abfs::Construct_Orbs::print_orbs_size(
-	const UnitCell& ucell,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-	std::ostream &os)
+    const UnitCell& ucell,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+    std::ostream &os)
 {
-	os<<" Auxiliary basis functions"<<std::endl;
-	const std::vector<char> L_labels = {'s', 'p', 'd'};
-	for(std::size_t T=0; T<orbs.size(); ++T)
-	{
-		os<<"\t\t"<<ucell.atoms[T].label<<"\t\t";
-		for(std::size_t L=0; L<orbs[T].size(); ++L)
-		{
-			const char L_label =
-				L < L_labels.size()
-				? L_labels[L]
-				: 'f' + (L-L_labels.size());
-			os<<orbs[T][L].size()<<" "<<L_label<<"\t\t";
-		}
-		os<<std::endl;
-	}
+    os<<" Auxiliary basis functions"<<std::endl;
+    const std::vector<char> L_labels = {'s', 'p', 'd'};
+    for(std::size_t T=0; T<orbs.size(); ++T)
+    {
+        os<<"\t\t"<<ucell.atoms[T].label<<"\t\t";
+        for(std::size_t L=0; L<orbs[T].size(); ++L)
+        {
+            const char L_label =
+                L < L_labels.size()
+                ? L_labels[L]
+                : 'f' + (L-L_labels.size());
+            os<<orbs[T][L].size()<<" "<<L_label<<"\t\t";
+        }
+        os<<std::endl;
+    }
 }
 
 std::vector<std::vector<std::vector<double>>> Exx_Abfs::Construct_Orbs::get_multipole(
@@ -544,14 +544,14 @@ std::vector<double> Exx_Abfs::Construct_Orbs::get_Rcut(const std::vector<std::ve
 
 void Exx_Abfs::Construct_Orbs::filter_empty_orbs(std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs)
 {
-	for (int T=0;  T<orbs.size(); ++T)
-	{
-		for (int L=orbs[T].size()-1; L>=0 ; --L)
-		{
-			if (orbs[T][L].size()>0)
-				{ break; }
-			else
-				{ orbs[T].resize(L); }
-		}
-	}
+    for (int T=0;  T<orbs.size(); ++T)
+    {
+        for (int L=orbs[T].size()-1; L>=0 ; --L)
+        {
+            if (orbs[T][L].size()>0)
+                { break; }
+            else
+                { orbs[T].resize(L); }
+        }
+    }
 }
diff --git a/source/source_lcao/module_ri/exx_abfs_ctor_orbs.h b/source/source_lcao/module_ri/exx_abfs_ctor_orbs.h
index 5981e6704f6..f72c6830a1c 100644
--- a/source/source_lcao/module_ri/exx_abfs_ctor_orbs.h
+++ b/source/source_lcao/module_ri/exx_abfs_ctor_orbs.h
@@ -13,90 +13,90 @@ class LCAO_Orbitals;
 class Exx_Abfs::Construct_Orbs
 {
 public:
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
-		const LCAO_Orbitals &orb_in,
-		const double kmesh_times );
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in,
-		const double kmesh_times );
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
+        const LCAO_Orbitals &orb_in,
+        const double kmesh_times );
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> change_orbs( 
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in,
+        const double kmesh_times );
 
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom( 
-		const UnitCell &ucell,
-		const LCAO_Orbitals& orb,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
-		const double kmesh_times_mot,
-		const double times_threshold=0);
-		
-	static void print_orbs_size(
-		const UnitCell& ucell,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-		std::ostream &os);		
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom( 
+        const UnitCell &ucell,
+        const LCAO_Orbitals& orb,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
+        const double kmesh_times_mot,
+        const double times_threshold=0);
+        
+    static void print_orbs_size(
+        const UnitCell& ucell,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+        std::ostream &os);		
 
-	// get the max number of orbitals among all elements
-	// static int get_nmax_total(const
-	// std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in); get
-	// number of orbitals for each element static std::map<int, int>
-	// get_nw(const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-	// &orb_in);
+    // get the max number of orbitals among all elements
+    // static int get_nmax_total(const
+    // std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in); get
+    // number of orbitals for each element static std::map<int, int>
+    // get_nw(const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+    // &orb_in);
 
-	// get multipole of orbitals for each element and angular moment
-	static std::vector<std::vector<std::vector<double>>> get_multipole(
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
+    // get multipole of orbitals for each element and angular moment
+    static std::vector<std::vector<std::vector<double>>> get_multipole(
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
 
-	static std::vector<double> get_Rcut(
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
-	static inline double get_Rmax(const std::vector<double>& rcut)
-	{
-		return *std::max_element(rcut.begin(), rcut.end());
-	}
-	static inline double get_Rmax(
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in)
-	{
-		std::vector<double> rcut = get_Rcut(orb_in);
-		return get_Rmax(rcut);
-	}
-	template<typename T>
-	static int get_Lmax(const std::vector<std::vector<T>> &orb)
-	{
-		return	max_element(orb.begin(), orb.end(),
-				            [](const std::vector<T> &orb_A, const std::vector<T> &orb_B){ return orb_A.size() < orb_B.size(); })
-				->size() - 1;
-	}
+    static std::vector<double> get_Rcut(
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in);
+    static inline double get_Rmax(const std::vector<double>& rcut)
+    {
+        return *std::max_element(rcut.begin(), rcut.end());
+    }
+    static inline double get_Rmax(
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orb_in)
+    {
+        std::vector<double> rcut = get_Rcut(orb_in);
+        return get_Rmax(rcut);
+    }
+    template<typename T>
+    static int get_Lmax(const std::vector<std::vector<T>> &orb)
+    {
+        return	max_element(orb.begin(), orb.end(),
+                            [](const std::vector<T> &orb_A, const std::vector<T> &orb_B){ return orb_A.size() < orb_B.size(); })
+                ->size() - 1;
+    }
 
-	static void filter_empty_orbs(
-		std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs);
+    static void filter_empty_orbs(
+        std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs);
 
   private:
-	static std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( 
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
-		
-	static std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( 
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
-		
-	static std::vector<std::vector<std::vector<std::vector<double>>>> orth( 
-		const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
-		const double norm_threshold = std::numeric_limits<double>::min() );
+    static std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( 
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
+        
+    static std::vector<std::vector<std::vector<std::vector<double>>>> psir_mult_psir( 
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos );
+        
+    static std::vector<std::vector<std::vector<std::vector<double>>>> orth( 
+        const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos,
+        const double norm_threshold = std::numeric_limits<double>::min() );
 
-	static std::vector<std::vector<std::vector<std::vector<double>>>> pca(
-		const UnitCell &ucell,
-		const LCAO_Orbitals& orb,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
-		const double kmesh_times_mot,
-		const double times_threshold );
-		
-	static std::vector<std::vector<std::vector<std::vector<double>>>> div_r( 
-		const std::vector<std::vector<std::vector<std::vector<double>>>> &psirs,
-		const std::vector<double> &r_radial );		
-		
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbital(
-		const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_info,
-		const double kmesh_times);		
-		
-	static std::vector<std::vector<std::vector<std::vector<double>>>> get_psi(
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs );
+    static std::vector<std::vector<std::vector<std::vector<double>>>> pca(
+        const UnitCell &ucell,
+        const LCAO_Orbitals& orb,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs,
+        const double kmesh_times_mot,
+        const double times_threshold );
+        
+    static std::vector<std::vector<std::vector<std::vector<double>>>> div_r( 
+        const std::vector<std::vector<std::vector<std::vector<double>>>> &psirs,
+        const std::vector<double> &r_radial );		
+        
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbital(
+        const std::vector<std::vector<std::vector<std::vector<double>>>> &psis,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs_info,
+        const double kmesh_times);		
+        
+    static std::vector<std::vector<std::vector<std::vector<double>>>> get_psi(
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs );
 };
 
 #endif	// EXX_ABFS_IO_ASA_H
diff --git a/source/source_lcao/module_ri/exx_abfs_io.cpp b/source/source_lcao/module_ri/exx_abfs_io.cpp
index 0c959dac6d8..0a525c1cfe7 100644
--- a/source/source_lcao/module_ri/exx_abfs_io.cpp
+++ b/source/source_lcao/module_ri/exx_abfs_io.cpp
@@ -10,250 +10,250 @@
 
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::IO::construct_abfs(
-	const LCAO_Orbitals &orbs,
-	const std::vector<std::string> &files_abfs,
-	const double kmesh_times )
+    const LCAO_Orbitals &orbs,
+    const std::vector<std::string> &files_abfs,
+    const double kmesh_times )
 {
-	ModuleBase::TITLE("Exx_Abfs::IO::construct_abfs");
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs( files_abfs.size() );
-	for( size_t T=0; T!=files_abfs.size(); ++T )
-		abfs[T] = construct_abfs_T( 
-			files_abfs[T],
-			T,
-			static_cast<int>(orbs.get_kmesh() * kmesh_times) | 1,			// Nk must be odd
+    ModuleBase::TITLE("Exx_Abfs::IO::construct_abfs");
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs( files_abfs.size() );
+    for( size_t T=0; T!=files_abfs.size(); ++T )
+        abfs[T] = construct_abfs_T( 
+            files_abfs[T],
+            T,
+            static_cast<int>(orbs.get_kmesh() * kmesh_times) | 1,			// Nk must be odd
 //			orbs.get_dk() / kmesh_times,
-			orbs.get_dk(),								// Peize Lin change 2017-04-16
-			orbs.get_dr_uniform() );		
-	
-	return abfs;
+            orbs.get_dk(),								// Peize Lin change 2017-04-16
+            orbs.get_dr_uniform() );		
+    
+    return abfs;
 }
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> Exx_Abfs::IO::construct_abfs( 
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> & abfs_pre,
-	const LCAO_Orbitals &orbs,
-	const std::vector<std::string> &files_abfs,
-	const double kmesh_times )
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> & abfs_pre,
+    const LCAO_Orbitals &orbs,
+    const std::vector<std::string> &files_abfs,
+    const double kmesh_times )
 {
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> 
-		abfs = construct_abfs( orbs, files_abfs, kmesh_times );
-			
-	assert( abfs.size() == abfs_pre.size() );
-	for( size_t T=0; T!=abfs.size(); ++T )
-	{
-		if( abfs[T].size() < abfs_pre[T].size() )
-			abfs[T].resize( abfs_pre[T].size() );
-		for( size_t L=0; L!=abfs_pre[T].size(); ++L )
-		{
-			abfs[T][L].insert( abfs[T][L].begin(), abfs_pre[T][L].begin(), abfs_pre[T][L].end() );
-		}
-	}	
-	
-	return abfs;
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> 
+        abfs = construct_abfs( orbs, files_abfs, kmesh_times );
+            
+    assert( abfs.size() == abfs_pre.size() );
+    for( size_t T=0; T!=abfs.size(); ++T )
+    {
+        if( abfs[T].size() < abfs_pre[T].size() )
+            abfs[T].resize( abfs_pre[T].size() );
+        for( size_t L=0; L!=abfs_pre[T].size(); ++L )
+        {
+            abfs[T][L].insert( abfs[T][L].begin(), abfs_pre[T][L].begin(), abfs_pre[T][L].end() );
+        }
+    }	
+    
+    return abfs;
 }
 
 std::vector<std::vector<Numerical_Orbital_Lm>> Exx_Abfs::IO::construct_abfs_T( 
-	const std::string & file_name,
-	const int &T,
-	const int &nk,
-	const double &dk,
-	const double &dr_uniform)
+    const std::string & file_name,
+    const int &T,
+    const int &nk,
+    const double &dk,
+    const double &dr_uniform)
 {
-	std::string label;
-	size_t L_size;
-	std::map<size_t,size_t> N_size;
-	size_t meshr;
-	double dr = 0.0;
-	std::map<size_t,std::map<size_t,std::vector<double>>> psis;
-	
-	/*----------------------
-	  1.read abfs
-	----------------------*/
-	std::string word;
-	
-	std::ifstream ifs( file_name.c_str() );
-	if(!ifs)
-		throw std::runtime_error(" Can't find the abfs ORBITAL file " + file_name);
-	
-	while( ifs.good() )
-	{
-		ifs >> word;
-		
-		if( "Element"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, label );
-		}
-		else if ( "Lmax"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, L_size );
-			
-			if( L_size>=9 )
-			{
-				std::stringstream ss;
-				ss<<"Lmax>=9 error in "<<__FILE__<<" line "<<__LINE__;
-				throw std::invalid_argument(ss.str());
-			}
-		}
-		else if ( "Sorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[0] );
-		}
-		else if ( "Porbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[1] );
-		}
-		else if ( "Dorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[2] );
-		}
-		else if ( "Forbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[3] );
-		}
-		else if ( "Gorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[4] );
-		}
-		else if ( "Horbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[5] );
-		}
-		else if ( "Iorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[6] );
-		}
-		else if ( "Jorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[7] );
-		}
-		else if ( "Korbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[8] );
-		}
-		else if ( "Lorbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[9] );
-		}
-		else if ( "Morbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[10] );
-		}
-		else if ( "Norbital-->"==word )
-		{
-			ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[11] );
-		}
-		else if ( "END"==word )
-		{
-			break;
-		}
-	}
-	
-	ModuleBase::CHECK_NAME(ifs, "Mesh");
-	ifs >> meshr;
-	
-	ModuleBase::CHECK_NAME(ifs, "dr");
-	ifs >> dr;
+    std::string label;
+    size_t L_size;
+    std::map<size_t,size_t> N_size;
+    size_t meshr;
+    double dr = 0.0;
+    std::map<size_t,std::map<size_t,std::vector<double>>> psis;
+    
+    /*----------------------
+      1.read abfs
+    ----------------------*/
+    std::string word;
+    
+    std::ifstream ifs( file_name.c_str() );
+    if(!ifs)
+        throw std::runtime_error(" Can't find the abfs ORBITAL file " + file_name);
+    
+    while( ifs.good() )
+    {
+        ifs >> word;
+        
+        if( "Element"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, label );
+        }
+        else if ( "Lmax"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, L_size );
+            
+            if( L_size>=9 )
+            {
+                std::stringstream ss;
+                ss<<"Lmax>=9 error in "<<__FILE__<<" line "<<__LINE__;
+                throw std::invalid_argument(ss.str());
+            }
+        }
+        else if ( "Sorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[0] );
+        }
+        else if ( "Porbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[1] );
+        }
+        else if ( "Dorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[2] );
+        }
+        else if ( "Forbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[3] );
+        }
+        else if ( "Gorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[4] );
+        }
+        else if ( "Horbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[5] );
+        }
+        else if ( "Iorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[6] );
+        }
+        else if ( "Jorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[7] );
+        }
+        else if ( "Korbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[8] );
+        }
+        else if ( "Lorbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[9] );
+        }
+        else if ( "Morbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[10] );
+        }
+        else if ( "Norbital-->"==word )
+        {
+            ModuleBase::GlobalFunc::READ_VALUE( ifs, N_size[11] );
+        }
+        else if ( "END"==word )
+        {
+            break;
+        }
+    }
+    
+    ModuleBase::CHECK_NAME(ifs, "Mesh");
+    ifs >> meshr;
+    
+    ModuleBase::CHECK_NAME(ifs, "dr");
+    ifs >> dr;
 
-	while(ifs.good())
-	{
-		ifs >> word;
-		if(word=="Type")
-		{
-			std::string s_L, s_N;
-			ifs >> s_L >> s_N;
-			
-			size_t T,L,N;
-			ifs >> T >> L >> N;
-			
-			psis[L][N].resize(meshr);
-			for(int ir=0; ir!=meshr; ir++)
-			{
-				ifs >> psis[L][N][ir];
-			}		
-		}
+    while(ifs.good())
+    {
+        ifs >> word;
+        if(word=="Type")
+        {
+            std::string s_L, s_N;
+            ifs >> s_L >> s_N;
+            
+            size_t T,L,N;
+            ifs >> T >> L >> N;
+            
+            psis[L][N].resize(meshr);
+            for(int ir=0; ir!=meshr; ir++)
+            {
+                ifs >> psis[L][N][ir];
+            }		
+        }
 
-	}
-	ifs.close();
+    }
+    ifs.close();
 
-	 
-	/*----------------------
-	  2.check L,N orbital
-	----------------------*/
-	for( size_t L=0; L<=L_size; ++L )
-		if( N_size.find(L) == N_size.end() )
-			{ throw std::domain_error("Can't find N of L="+std::to_string(L)+" in "+file_name); }
-	for( size_t L=0; L<=L_size; ++L )
-		for( size_t N=0; N!=N_size[L]; ++N )
-			if( psis.find(L)==psis.end() || psis[L].find(N)==psis[L].end() )
-				{ throw std::domain_error("Can't find abf of L="+std::to_string(L)+" T="+std::to_string(T)+" in "+file_name); }
+     
+    /*----------------------
+      2.check L,N orbital
+    ----------------------*/
+    for( size_t L=0; L<=L_size; ++L )
+        if( N_size.find(L) == N_size.end() )
+            { throw std::domain_error("Can't find N of L="+std::to_string(L)+" in "+file_name); }
+    for( size_t L=0; L<=L_size; ++L )
+        for( size_t N=0; N!=N_size[L]; ++N )
+            if( psis.find(L)==psis.end() || psis[L].find(N)==psis[L].end() )
+                { throw std::domain_error("Can't find abf of L="+std::to_string(L)+" T="+std::to_string(T)+" in "+file_name); }
 
-			
-	/*----------------------
-	  3.rab, radial
-	----------------------*/		
-	if(meshr%2==0)	++meshr;
-	
-	std::vector<double> rab(meshr);
-	std::vector<double> radial(meshr);
-	for( int ir=0; ir!=meshr; ++ir )
-	{
-		rab[ir] = dr;
-		radial[ir] = ir*dr; //mohan 2010-04-19
-	}
+            
+    /*----------------------
+      3.rab, radial
+    ----------------------*/		
+    if(meshr%2==0)	++meshr;
+    
+    std::vector<double> rab(meshr);
+    std::vector<double> radial(meshr);
+    for( int ir=0; ir!=meshr; ++ir )
+    {
+        rab[ir] = dr;
+        radial[ir] = ir*dr; //mohan 2010-04-19
+    }
 
-	
-	/*----------------------
-	  4.normalize psi
-	----------------------*/
-	for( size_t L=0; L<=L_size; ++L )
-	{	
-		for( size_t N=0; N!=N_size[L]; ++N )
-		{
-			std::vector<double> psir(meshr);
-			std::vector<double> inner(meshr);
-			psis[L][N].resize(meshr);
-			for( int ir=0; ir!=meshr; ++ir )
-			{
-				psir[ir] = psis[L][N][ir] * radial[ir];
-				inner[ir] = psir[ir] * psir[ir];
-			}
-			double unit = 0.0;	
-			ModuleBase::Integral::Simpson_Integral(meshr, ModuleBase::GlobalFunc::VECTOR_TO_PTR(inner), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), unit);
-			for( int ir=0; ir!=meshr; ++ir )
-			{
-				psis[L][N][ir] /= sqrt(unit);
-			}
-		}
-	}
+    
+    /*----------------------
+      4.normalize psi
+    ----------------------*/
+    for( size_t L=0; L<=L_size; ++L )
+    {	
+        for( size_t N=0; N!=N_size[L]; ++N )
+        {
+            std::vector<double> psir(meshr);
+            std::vector<double> inner(meshr);
+            psis[L][N].resize(meshr);
+            for( int ir=0; ir!=meshr; ++ir )
+            {
+                psir[ir] = psis[L][N][ir] * radial[ir];
+                inner[ir] = psir[ir] * psir[ir];
+            }
+            double unit = 0.0;	
+            ModuleBase::Integral::Simpson_Integral(meshr, ModuleBase::GlobalFunc::VECTOR_TO_PTR(inner), ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), unit);
+            for( int ir=0; ir!=meshr; ++ir )
+            {
+                psis[L][N][ir] /= sqrt(unit);
+            }
+        }
+    }
 
-	
-	/*----------------------
-	  5.construct abfs
-	----------------------*/	
-	std::vector<std::vector<Numerical_Orbital_Lm>> abfs_T;
+    
+    /*----------------------
+      5.construct abfs
+    ----------------------*/	
+    std::vector<std::vector<Numerical_Orbital_Lm>> abfs_T;
 
-	abfs_T.resize(L_size+1);
-	for( size_t L=0; L<=L_size; ++L )
-	{
-		abfs_T[L].resize(N_size[L]);
-		for( size_t N=0; N!=N_size[L]; ++N )
-		{
-			abfs_T[L][N].set_orbital_info(
-				label,
-				T, //type
-				L, //angular momentum L
-				N, // number of orbitals of this L
-				meshr, // number of radial mesh
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab),
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(radial),// radial mesh value(a.u.)
-				Numerical_Orbital_Lm::Psi_Type::Psi,
-				ModuleBase::GlobalFunc::VECTOR_TO_PTR(psis[L][N]), // radial wave function
-				nk,
-				dk,
-				dr_uniform,
-				false,
-				true, PARAM.inp.cal_force);		
-		}
-	}
-	
-	return abfs_T;
+    abfs_T.resize(L_size+1);
+    for( size_t L=0; L<=L_size; ++L )
+    {
+        abfs_T[L].resize(N_size[L]);
+        for( size_t N=0; N!=N_size[L]; ++N )
+        {
+            abfs_T[L][N].set_orbital_info(
+                label,
+                T, //type
+                L, //angular momentum L
+                N, // number of orbitals of this L
+                meshr, // number of radial mesh
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab),
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(radial),// radial mesh value(a.u.)
+                Numerical_Orbital_Lm::Psi_Type::Psi,
+                ModuleBase::GlobalFunc::VECTOR_TO_PTR(psis[L][N]), // radial wave function
+                nk,
+                dk,
+                dr_uniform,
+                false,
+                true, PARAM.inp.cal_force);		
+        }
+    }
+    
+    return abfs_T;
 }
diff --git a/source/source_lcao/module_ri/exx_abfs_io.h b/source/source_lcao/module_ri/exx_abfs_io.h
index b95fc13235b..9b113a47dce 100644
--- a/source/source_lcao/module_ri/exx_abfs_io.h
+++ b/source/source_lcao/module_ri/exx_abfs_io.h
@@ -16,25 +16,25 @@ class LCAO_Orbitals;
 class Exx_Abfs::IO
 {
 public:
-		
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> construct_abfs( 
-		const LCAO_Orbitals &orbs,
-		const std::vector<std::string> &files_abfs,
-		const double kmesh_times=1 );				// close dK, keep Kcut	
-		
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> construct_abfs( 
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_pre, 	
-		const LCAO_Orbitals &orbs,
-		const std::vector<std::string> &files_abfs,
-		const double kmesh_times=1 );				// close dK, keep Kcut
+        
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> construct_abfs( 
+        const LCAO_Orbitals &orbs,
+        const std::vector<std::string> &files_abfs,
+        const double kmesh_times=1 );				// close dK, keep Kcut	
+        
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> construct_abfs( 
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_pre, 	
+        const LCAO_Orbitals &orbs,
+        const std::vector<std::string> &files_abfs,
+        const double kmesh_times=1 );				// close dK, keep Kcut
 
 private:
-	static std::vector<std::vector<Numerical_Orbital_Lm>> construct_abfs_T(
-		const std::string & file_name,
-		const int &T,
-		const int &nk,
-		const double &dk,
-		const double &dr_uniform);
+    static std::vector<std::vector<Numerical_Orbital_Lm>> construct_abfs_T(
+        const std::string & file_name,
+        const int &T,
+        const int &nk,
+        const double &dk,
+        const double &dr_uniform);
 };
 
 #endif	// EXX_ABFS_IO_H
diff --git a/source/source_lcao/module_ri/exx_abfs_jle.cpp b/source/source_lcao/module_ri/exx_abfs_jle.cpp
index 21d409df0d0..fe1182a01a9 100644
--- a/source/source_lcao/module_ri/exx_abfs_jle.cpp
+++ b/source/source_lcao/module_ri/exx_abfs_jle.cpp
@@ -9,58 +9,58 @@
 
 std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
 Exx_Abfs::Jle::init_jle(
-	const Exx_Info_Opt_ABFs &info,
-	const double kmesh_times, 
-	const UnitCell& ucell,
-	const LCAO_Orbitals& orb)
+    const Exx_Info_Opt_ABFs &info,
+    const double kmesh_times, 
+    const UnitCell& ucell,
+    const LCAO_Orbitals& orb)
 {
-	ModuleBase::TITLE("Exx_Abfs::Jle","init_jle");
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> jle( ucell.ntype );
+    ModuleBase::TITLE("Exx_Abfs::Jle","init_jle");
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> jle( ucell.ntype );
 
-	for(int T=0; T<ucell.ntype; ++T)
-	{
-		if(info.abfs_Lmax+1>0)
-			{ jle[T].resize( info.abfs_Lmax+1 ); }
-		for(int L=0; L<=info.abfs_Lmax; ++L)
-		{
-			const size_t ecut_number 
-				= static_cast<size_t>( std::sqrt( info.ecut_exx ) * orb.Phi[T].getRcut() / ModuleBase::PI ); // Rydberg Unit.
-			if(ecut_number<=0)
-				{ continue; }
+    for(int T=0; T<ucell.ntype; ++T)
+    {
+        if(info.abfs_Lmax+1>0)
+            { jle[T].resize( info.abfs_Lmax+1 ); }
+        for(int L=0; L<=info.abfs_Lmax; ++L)
+        {
+            const size_t ecut_number 
+                = static_cast<size_t>( std::sqrt( info.ecut_exx ) * orb.Phi[T].getRcut() / ModuleBase::PI ); // Rydberg Unit.
+            if(ecut_number<=0)
+                { continue; }
 
-			jle[T][L].resize( ecut_number );
+            jle[T][L].resize( ecut_number );
 
-			std::vector<double> en(ecut_number, 0.0);
-			ModuleBase::Sphbes::Spherical_Bessel_Roots(ecut_number, L, info.tolerence, en.data(), orb.Phi[T].getRcut());
+            std::vector<double> en(ecut_number, 0.0);
+            ModuleBase::Sphbes::Spherical_Bessel_Roots(ecut_number, L, info.tolerence, en.data(), orb.Phi[T].getRcut());
 
-			for(size_t E=0; E<ecut_number; ++E)
-			{
-				std::vector<double> jle_r( orb.Phi[T].PhiLN(0,0).getNr() );
-				ModuleBase::Sphbes::Spherical_Bessel(
-					orb.Phi[T].PhiLN(0,0).getNr(), 
-					orb.Phi[T].PhiLN(0,0).getRadial(), 
-					en[E], 
-					L, 
-					jle_r.data());
-				jle[T][L][E].set_orbital_info(
-					orb.Phi[T].PhiLN(0,0).getLabel(),
-					orb.Phi[T].PhiLN(0,0).getType(),
-					L,
-					E,						// N?
-					orb.Phi[T].PhiLN(0,0).getNr(),
-					orb.Phi[T].PhiLN(0,0).getRab(),
-					orb.Phi[T].PhiLN(0,0).getRadial(),
-					Numerical_Orbital_Lm::Psi_Type::Psi,
-					jle_r.data(),
-					static_cast<int>(orb.Phi[T].PhiLN(0,0).getNk() * kmesh_times) | 1,
-					orb.Phi[T].PhiLN(0,0).getDk(),
-					orb.Phi[T].PhiLN(0,0).getDruniform(),
-					false,
-					true,
-					PARAM.inp.cal_force);
-			}
-		}
-	}
+            for(size_t E=0; E<ecut_number; ++E)
+            {
+                std::vector<double> jle_r( orb.Phi[T].PhiLN(0,0).getNr() );
+                ModuleBase::Sphbes::Spherical_Bessel(
+                    orb.Phi[T].PhiLN(0,0).getNr(), 
+                    orb.Phi[T].PhiLN(0,0).getRadial(), 
+                    en[E], 
+                    L, 
+                    jle_r.data());
+                jle[T][L][E].set_orbital_info(
+                    orb.Phi[T].PhiLN(0,0).getLabel(),
+                    orb.Phi[T].PhiLN(0,0).getType(),
+                    L,
+                    E,						// N?
+                    orb.Phi[T].PhiLN(0,0).getNr(),
+                    orb.Phi[T].PhiLN(0,0).getRab(),
+                    orb.Phi[T].PhiLN(0,0).getRadial(),
+                    Numerical_Orbital_Lm::Psi_Type::Psi,
+                    jle_r.data(),
+                    static_cast<int>(orb.Phi[T].PhiLN(0,0).getNk() * kmesh_times) | 1,
+                    orb.Phi[T].PhiLN(0,0).getDk(),
+                    orb.Phi[T].PhiLN(0,0).getDruniform(),
+                    false,
+                    true,
+                    PARAM.inp.cal_force);
+            }
+        }
+    }
 
-	return jle;
+    return jle;
 }
diff --git a/source/source_lcao/module_ri/exx_abfs_jle.h b/source/source_lcao/module_ri/exx_abfs_jle.h
index 4b31b5c0137..51e00d3b122 100644
--- a/source/source_lcao/module_ri/exx_abfs_jle.h
+++ b/source/source_lcao/module_ri/exx_abfs_jle.h
@@ -7,18 +7,18 @@
 
 #include <vector>
 
-	class LCAO_Orbitals;
-	class UnitCell;
+    class LCAO_Orbitals;
+    class UnitCell;
 
 class Exx_Abfs::Jle
 {
 public:
-	static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-	init_jle(
-		const Exx_Info_Opt_ABFs &info,
-		const double kmesh_times, 
-		const UnitCell& ucell,
-		const LCAO_Orbitals& orb);
+    static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+    init_jle(
+        const Exx_Info_Opt_ABFs &info,
+        const double kmesh_times, 
+        const UnitCell& ucell,
+        const LCAO_Orbitals& orb);
 };
 
 #endif	// EXX_ABFS_JLE_H
diff --git a/source/source_lcao/module_ri/exx_lri.h b/source/source_lcao/module_ri/exx_lri.h
index 3085c9e571c..7cb927f982f 100644
--- a/source/source_lcao/module_ri/exx_lri.h
+++ b/source/source_lcao/module_ri/exx_lri.h
@@ -21,52 +21,52 @@
 
 #include "module_exx_symmetry/symm_rotation.h"
 
-	class Parallel_Orbitals;
+    class Parallel_Orbitals;
 
-	template<typename T, typename Tdata>
-	class RPA_LRI;
+    template<typename T, typename Tdata>
+    class RPA_LRI;
 
-	template<typename T, typename Tdata>
-	class Exx_LRI_Interface;
+    template<typename T, typename Tdata>
+    class Exx_LRI_Interface;
 
-	namespace LR
-	{
-		template<typename T>
-		class OperatorLREXX;
-	}
+    namespace LR
+    {
+        template<typename T>
+        class OperatorLREXX;
+    }
 
 template<typename Tdata>
 class Exx_Obj
 {
-	// match with Conv_Coulomb_Pot_K::Coulomb_Method
-	public:
-		LRI_CV<Tdata> cv;
-		Ewald_Vq<Tdata> evq;
-		std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
+    // match with Conv_Coulomb_Pot_K::Coulomb_Method
+    public:
+        LRI_CV<Tdata> cv;
+        Ewald_Vq<Tdata> evq;
+        std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
 };
 
 template<typename Tdata>
 class Exx_LRI
 {
 private:
-	using TA = int;
-	using Tcell = int;
-	static constexpr std::size_t Ndim = 3;
-	using TC = std::array<Tcell,Ndim>;
-	using TAC = std::pair<TA,TC>;
-	using TatomR = std::array<double,Ndim>;		// tmp
+    using TA = int;
+    using Tcell = int;
+    static constexpr std::size_t Ndim = 3;
+    using TC = std::array<Tcell,Ndim>;
+    using TAC = std::pair<TA,TC>;
+    using TatomR = std::array<double,Ndim>;		// tmp
 
 public:
-	Exx_LRI(const Exx_Info_RI& info_in) :info(info_in) {}
-	Exx_LRI operator=(const Exx_LRI&) = delete;
-	Exx_LRI operator=(Exx_LRI&&);
-
-	void init(
-		const MPI_Comm &mpi_comm_in,
-		const UnitCell &ucell,
-		const K_Vectors &kv_in,
-		const LCAO_Orbitals& orb,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in = {});
+    Exx_LRI(const Exx_Info_RI& info_in) :info(info_in) {}
+    Exx_LRI operator=(const Exx_LRI&) = delete;
+    Exx_LRI operator=(Exx_LRI&&);
+
+    void init(
+        const MPI_Comm &mpi_comm_in,
+        const UnitCell &ucell,
+        const K_Vectors &kv_in,
+        const LCAO_Orbitals& orb,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in = {});
     void init_spencer(const MPI_Comm& mpi_comm_in,
                       const UnitCell& ucell,
                       const K_Vectors& kv_in,
@@ -74,76 +74,76 @@ class Exx_LRI
                       const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in = {});
     void cal_exx_ions(const UnitCell& ucell, const bool write_cv = false);
     void cal_cut_coulomb_cs(
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut_IJR,
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-		const UnitCell& ucell,
-		const bool write_cv = false);
-	void cal_ewald_coulomb(
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full_IJR,
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-		const UnitCell& ucell,
-		const bool write_cv = false);
-	void cal_exx_elec(
-		const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
-		const UnitCell& ucell,
-		const Parallel_Orbitals& pv,
-		const ModuleSymmetry::Symmetry_rotation* p_symrot = nullptr);
-	// (nspin=4) real-space symmetry EXX: the spinor H(R) rotation couples the 4 spin channels via
-	// the SU(2) part U(isym), so the 4 channels must be rotated together (not one-per-outer-loop).
-	// Gathers the irreducible Hs of all 4 channels, calls Symmetry_rotation::restore_HR_nspin4, then
-	// finishes energy/gather per channel. Called from cal_exx_elec when p_symrot && nspin==4.
-	void cal_exx_elec_soc(
-		const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
-		const UnitCell& ucell,
-		const std::vector<std::tuple<std::set<TA>, std::set<TA>>>& judge,
-		const ModuleSymmetry::Symmetry_rotation* p_symrot);
-	void cal_exx_force(const int& nat);
-	void cal_exx_stress(const double& omega, const double& lat0);
-	void cal_exx_dHs(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
-		const UnitCell& ucell,
-		const Parallel_Orbitals& pv);
-
-	void reset_Cs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs_in) { this->exx_lri.set_Cs(Cs_in, this->info.C_threshold); }
-	void reset_Vs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_in) { this->exx_lri.set_Vs(Vs_in, this->info.V_threshold); }
-	//std::vector<std::vector<int>> get_abfs_nchis() const;
-
-	std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Hexxs;
-	std::array<std::vector<std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>>, 3> dHexxs; // direction, atom, spin, (i,j,R)
-	double Eexx;
-	ModuleBase::matrix force_exx;
-	ModuleBase::matrix stress_exx;
-
-	int abfs_Lmax() const { return abfs_Lmax_; }
-	const Exx_Info_RI& get_info_ri() const { return info; }
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut_IJR,
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+        const UnitCell& ucell,
+        const bool write_cv = false);
+    void cal_ewald_coulomb(
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full_IJR,
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+        const UnitCell& ucell,
+        const bool write_cv = false);
+    void cal_exx_elec(
+        const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
+        const UnitCell& ucell,
+        const Parallel_Orbitals& pv,
+        const ModuleSymmetry::Symmetry_rotation* p_symrot = nullptr);
+    // (nspin=4) real-space symmetry EXX: the spinor H(R) rotation couples the 4 spin channels via
+    // the SU(2) part U(isym), so the 4 channels must be rotated together (not one-per-outer-loop).
+    // Gathers the irreducible Hs of all 4 channels, calls Symmetry_rotation::restore_HR_nspin4, then
+    // finishes energy/gather per channel. Called from cal_exx_elec when p_symrot && nspin==4.
+    void cal_exx_elec_soc(
+        const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
+        const UnitCell& ucell,
+        const std::vector<std::tuple<std::set<TA>, std::set<TA>>>& judge,
+        const ModuleSymmetry::Symmetry_rotation* p_symrot);
+    void cal_exx_force(const int& nat);
+    void cal_exx_stress(const double& omega, const double& lat0);
+    void cal_exx_dHs(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
+        const UnitCell& ucell,
+        const Parallel_Orbitals& pv);
+
+    void reset_Cs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs_in) { this->exx_lri.set_Cs(Cs_in, this->info.C_threshold); }
+    void reset_Vs(const std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_in) { this->exx_lri.set_Vs(Vs_in, this->info.V_threshold); }
+    //std::vector<std::vector<int>> get_abfs_nchis() const;
+
+    std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Hexxs;
+    std::array<std::vector<std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>>, 3> dHexxs; // direction, atom, spin, (i,j,R)
+    double Eexx;
+    ModuleBase::matrix force_exx;
+    ModuleBase::matrix stress_exx;
+
+    int abfs_Lmax() const { return abfs_Lmax_; }
+    const Exx_Info_RI& get_info_ri() const { return info; }
 
 private:
-	Exx_Info_RI info;
-	int abfs_Lmax_ = 0;
-	MPI_Comm mpi_comm;
-	const K_Vectors *p_kv = nullptr;
-	std::shared_ptr<ORB_gaunt_table> MGT;
-	std::vector<double> orb_cutoff_;
-
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
-	//std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
-	std::map<Conv_Coulomb_Pot_K::Coulomb_Method, Exx_Obj<Tdata>> exx_objs;
-	//LRI_CV<Tdata> cv;
-	RI::Exx<TA,Tcell,Ndim,Tdata> exx_lri;
-	std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
+    Exx_Info_RI info;
+    int abfs_Lmax_ = 0;
+    MPI_Comm mpi_comm;
+    const K_Vectors *p_kv = nullptr;
+    std::shared_ptr<ORB_gaunt_table> MGT;
+    std::vector<double> orb_cutoff_;
+
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
+    //std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Method, Exx_Obj<Tdata>> exx_objs;
+    //LRI_CV<Tdata> cv;
+    RI::Exx<TA,Tcell,Ndim,Tdata> exx_lri;
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
         std::pair<bool,
             std::map<Conv_Coulomb_Pot_K::Coulomb_Type,
                 std::vector<std::map<std::string,std::string>>>>> coulomb_settings;
 
-	void post_process_Hexx( std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> &Hexxs_io ) const;
-	double post_process_Eexx(const double& Eexx_in) const;
+    void post_process_Hexx( std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> &Hexxs_io ) const;
+    double post_process_Eexx(const double& Eexx_in) const;
 
-	friend class RPA_LRI<double, Tdata>;
-	friend class RPA_LRI<std::complex<double>, Tdata>;
-	friend class Exx_LRI_Interface<double, Tdata>;
-	friend class Exx_LRI_Interface<std::complex<double>, Tdata>;
-	friend class LR::OperatorLREXX<double>;
-	friend class LR::OperatorLREXX<std::complex<double>>;
+    friend class RPA_LRI<double, Tdata>;
+    friend class RPA_LRI<std::complex<double>, Tdata>;
+    friend class Exx_LRI_Interface<double, Tdata>;
+    friend class Exx_LRI_Interface<std::complex<double>, Tdata>;
+    friend class LR::OperatorLREXX<double>;
+    friend class LR::OperatorLREXX<std::complex<double>>;
 };
 
 #include "exx_lri.hpp"
diff --git a/source/source_lcao/module_ri/exx_lri.hpp b/source/source_lcao/module_ri/exx_lri.hpp
index 9cb8f75d720..8d5421b6841 100644
--- a/source/source_lcao/module_ri/exx_lri.hpp
+++ b/source/source_lcao/module_ri/exx_lri.hpp
@@ -32,935 +32,935 @@
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
-						  const UnitCell &ucell,
-						  const K_Vectors &kv_in,
-						  const LCAO_Orbitals& orb,
-						  const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in)
+                          const UnitCell &ucell,
+                          const K_Vectors &kv_in,
+                          const LCAO_Orbitals& orb,
+                          const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in)
 {
-	ModuleBase::TITLE("Exx_LRI","init");
-	ModuleBase::timer::start("Exx_LRI", "init");
-
-	this->mpi_comm = mpi_comm_in;
-	this->p_kv = &kv_in;
-	this->orb_cutoff_ = orb.cutoffs();
-
-	this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times );
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos);
-
-	if(abfs_in.empty())
-	{
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-			abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold );
-		if(this->info.files_abfs.empty())
-			{ this->abfs = abfs_same_atom;}
-		else
-			{ this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); 	}
-	}
-	else
-	{
-		this->abfs = abfs_in;
-	}
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs);
-	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
-
-	for( size_t T=0; T!=this->abfs.size(); ++T )
-	{
-		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size())-1);
-	}
-
-	this->exx_objs.clear();
-	this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv);
-
-	this->MGT = std::make_shared<ORB_gaunt_table>();
-	for(const auto &settings_list : this->coulomb_settings)
-	{
-		this->exx_objs[settings_list.first].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, settings_list.second.second, this->info.ccp_rmesh_times);
-		this->exx_objs[settings_list.first].cv.set_orbitals(ucell, orb,
-															this->lcaos, this->abfs, this->exx_objs[settings_list.first].abfs_ccp,
-															this->info.kmesh_times, this->MGT, settings_list.second.first );
-		this->exx_objs[settings_list.first].cv.set_info_ri(&this->info);
-		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
-		{
-			const int evq_abfs_Lmax = this->abfs_Lmax_;
-			this->exx_objs[settings_list.first].evq.init(ucell, orb,
-														this->mpi_comm, this->p_kv, this->lcaos, this->abfs,
-														settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times,
-														evq_abfs_Lmax);
-		}
-	}
-
-	ModuleBase::timer::end("Exx_LRI", "init");
+    ModuleBase::TITLE("Exx_LRI","init");
+    ModuleBase::timer::start("Exx_LRI", "init");
+
+    this->mpi_comm = mpi_comm_in;
+    this->p_kv = &kv_in;
+    this->orb_cutoff_ = orb.cutoffs();
+
+    this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times );
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos);
+
+    if(abfs_in.empty())
+    {
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+            abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold );
+        if(this->info.files_abfs.empty())
+            { this->abfs = abfs_same_atom;}
+        else
+            { this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times ); 	}
+    }
+    else
+    {
+        this->abfs = abfs_in;
+    }
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs);
+    Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
+
+    for( size_t T=0; T!=this->abfs.size(); ++T )
+    {
+        this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size())-1);
+    }
+
+    this->exx_objs.clear();
+    this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv);
+
+    this->MGT = std::make_shared<ORB_gaunt_table>();
+    for(const auto &settings_list : this->coulomb_settings)
+    {
+        this->exx_objs[settings_list.first].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, settings_list.second.second, this->info.ccp_rmesh_times);
+        this->exx_objs[settings_list.first].cv.set_orbitals(ucell, orb,
+                                                            this->lcaos, this->abfs, this->exx_objs[settings_list.first].abfs_ccp,
+                                                            this->info.kmesh_times, this->MGT, settings_list.second.first );
+        this->exx_objs[settings_list.first].cv.set_info_ri(&this->info);
+        if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
+        {
+            const int evq_abfs_Lmax = this->abfs_Lmax_;
+            this->exx_objs[settings_list.first].evq.init(ucell, orb,
+                                                        this->mpi_comm, this->p_kv, this->lcaos, this->abfs,
+                                                        settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times,
+                                                        evq_abfs_Lmax);
+        }
+    }
+
+    ModuleBase::timer::end("Exx_LRI", "init");
 }
 
 template <typename Tdata>
 void Exx_LRI<Tdata>::init_spencer(
-	const MPI_Comm& mpi_comm_in,
-	const UnitCell& ucell,
-	const K_Vectors& kv_in,
-	const LCAO_Orbitals& orb,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in)
+    const MPI_Comm& mpi_comm_in,
+    const UnitCell& ucell,
+    const K_Vectors& kv_in,
+    const LCAO_Orbitals& orb,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& abfs_in)
 {
-	ModuleBase::TITLE("Exx_LRI", "init_spencer");
-	ModuleBase::timer::start("Exx_LRI", "init_spencer");
-
-	this->mpi_comm = mpi_comm_in;
-	this->p_kv = &kv_in;
-	this->orb_cutoff_ = orb.cutoffs();
-
-	this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times);
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos);
-
-	if (abfs_in.empty())
-	{
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom
-			= Exx_Abfs::Construct_Orbs::abfs_same_atom(
-				ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold);
-		if (this->info.files_abfs.empty())
-			{ this->abfs = abfs_same_atom; }
-		else
-			{ this->abfs = Exx_Abfs::IO::construct_abfs(abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times); }
-	}
-	else
-	{
-		this->abfs = abfs_in;
-	}
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs);
-	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
-
-	for (size_t T = 0; T != this->abfs.size(); ++T)
-	{
-		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size()) - 1);
-	}
-
-	this->exx_objs.clear();
-	this->coulomb_settings.clear();
-	this->coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(
-			true, ExxLriDetail::build_center2_cut_coulomb_param(this->info.coulomb_param, ucell, kv_in));
-
-	this->MGT = std::make_shared<ORB_gaunt_table>();
-	const auto center2_settings = this->coulomb_settings.find(Conv_Coulomb_Pot_K::Coulomb_Method::Center2);
-	if (center2_settings == this->coulomb_settings.end())
-		{ throw std::invalid_argument("Exx_LRI::init_spencer failed to prepare Center2 settings."); }
-
-	this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer(
-		this->abfs,
-		center2_settings->second.second,
-		this->info.ccp_rmesh_times);
-	this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_orbitals(
-		ucell,
-		orb,
-		this->lcaos,
-		this->abfs,
-		this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp,
-		this->info.kmesh_times,
-		this->MGT,
-		center2_settings->second.first);
-	this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_info_ri(&this->info);
-
-	ModuleBase::timer::end("Exx_LRI", "init_spencer");
+    ModuleBase::TITLE("Exx_LRI", "init_spencer");
+    ModuleBase::timer::start("Exx_LRI", "init_spencer");
+
+    this->mpi_comm = mpi_comm_in;
+    this->p_kv = &kv_in;
+    this->orb_cutoff_ = orb.cutoffs();
+
+    this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times);
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos);
+
+    if (abfs_in.empty())
+    {
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom
+            = Exx_Abfs::Construct_Orbs::abfs_same_atom(
+                ucell, orb, this->lcaos, this->info.kmesh_times, this->info.pca_threshold);
+        if (this->info.files_abfs.empty())
+            { this->abfs = abfs_same_atom; }
+        else
+            { this->abfs = Exx_Abfs::IO::construct_abfs(abfs_same_atom, orb, this->info.files_abfs, this->info.kmesh_times); }
+    }
+    else
+    {
+        this->abfs = abfs_in;
+    }
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs);
+    Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
+
+    for (size_t T = 0; T != this->abfs.size(); ++T)
+    {
+        this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size()) - 1);
+    }
+
+    this->exx_objs.clear();
+    this->coulomb_settings.clear();
+    this->coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(
+            true, ExxLriDetail::build_center2_cut_coulomb_param(this->info.coulomb_param, ucell, kv_in));
+
+    this->MGT = std::make_shared<ORB_gaunt_table>();
+    const auto center2_settings = this->coulomb_settings.find(Conv_Coulomb_Pot_K::Coulomb_Method::Center2);
+    if (center2_settings == this->coulomb_settings.end())
+        { throw std::invalid_argument("Exx_LRI::init_spencer failed to prepare Center2 settings."); }
+
+    this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer(
+        this->abfs,
+        center2_settings->second.second,
+        this->info.ccp_rmesh_times);
+    this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_orbitals(
+        ucell,
+        orb,
+        this->lcaos,
+        this->abfs,
+        this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp,
+        this->info.kmesh_times,
+        this->MGT,
+        center2_settings->second.first);
+    this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_info_ri(&this->info);
+
+    ModuleBase::timer::end("Exx_LRI", "init_spencer");
 }
 
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::cal_exx_ions(const UnitCell& ucell,
-								  const bool write_cv)
+                                  const bool write_cv)
 {
-	ModuleBase::TITLE("Exx_LRI","cal_exx_ions");
-	ModuleBase::timer::start("Exx_LRI", "cal_exx_ions");
-
-	// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin );
-
-	// this->m_abfsabfs.init_radial_table(Rradial);
-	// this->m_abfslcaos_lcaos.init_radial_table(Rradial);
-
-	std::vector<TA> atoms(ucell.nat);
-	for(int iat=0; iat<ucell.nat; ++iat)
-		{ atoms[iat] = iat; }
-	std::map<TA,TatomR> atoms_pos;
-	for(int iat=0; iat<ucell.nat; ++iat)
-		{ atoms_pos[iat] = RI_Util::Vector3_to_array3( ucell.atoms[ ucell.iat2it[iat] ].tau[ ucell.iat2ia[iat] ] ); }
-	const std::array<TatomR,Ndim> latvec
-		= {RI_Util::Vector3_to_array3(ucell.a1),
-		   RI_Util::Vector3_to_array3(ucell.a2),
-		   RI_Util::Vector3_to_array3(ucell.a3)};
-	const std::array<Tcell,Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
-
-	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
-
-	// std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
-	const std::array<Tcell,Ndim> period_Vs = LRI_CV_Tools::cal_latvec_range<Tcell>(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
-		list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
-
-	std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> Vs;
-	std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
+    ModuleBase::TITLE("Exx_LRI","cal_exx_ions");
+    ModuleBase::timer::start("Exx_LRI", "cal_exx_ions");
+
+    // init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin );
+
+    // this->m_abfsabfs.init_radial_table(Rradial);
+    // this->m_abfslcaos_lcaos.init_radial_table(Rradial);
+
+    std::vector<TA> atoms(ucell.nat);
+    for(int iat=0; iat<ucell.nat; ++iat)
+        { atoms[iat] = iat; }
+    std::map<TA,TatomR> atoms_pos;
+    for(int iat=0; iat<ucell.nat; ++iat)
+        { atoms_pos[iat] = RI_Util::Vector3_to_array3( ucell.atoms[ ucell.iat2it[iat] ].tau[ ucell.iat2ia[iat] ] ); }
+    const std::array<TatomR,Ndim> latvec
+        = {RI_Util::Vector3_to_array3(ucell.a1),
+           RI_Util::Vector3_to_array3(ucell.a2),
+           RI_Util::Vector3_to_array3(ucell.a3)};
+    const std::array<Tcell,Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
+
+    this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
+
+    // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
+    const std::array<Tcell,Ndim> period_Vs = LRI_CV_Tools::cal_latvec_range<Tcell>(1+this->info.ccp_rmesh_times, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
+        list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
+
+    std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> Vs;
+    std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
     const bool cal_dCV = PARAM.inp.cal_force || PARAM.inp.cal_stress || PARAM.inp.out_mat_dh_exx[0];
-	for(const auto &settings_list : this->coulomb_settings)
-	{
-		std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
-			Vs_temp = this->exx_objs[settings_list.first].cv.cal_Vs(ucell,
-				list_As_Vs.first, list_As_Vs.second[0],
-				{{"writable_Vws",true}});
-		this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp);
-		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
-		{
-			this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
-			const auto &coulomb_param = settings_list.second.second;
-			std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
-			for(const auto &param_list : coulomb_param)
-			{
-				std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
-				switch(param_list.first)
-				{
-					case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
-					{
-						double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
-						Vs_ewald_temp =  this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
-						break;
-					}
-					default:
-					{
-						throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
-					}
-				}
-				// Vs_temp cannot be covered here
-				Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
-			}
-			Vs_temp = Vs_ewald;
-		}
-		Vs = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs, Vs_temp);
+    for(const auto &settings_list : this->coulomb_settings)
+    {
+        std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
+            Vs_temp = this->exx_objs[settings_list.first].cv.cal_Vs(ucell,
+                list_As_Vs.first, list_As_Vs.second[0],
+                {{"writable_Vws",true}});
+        this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp);
+        if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
+        {
+            this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
+            const auto &coulomb_param = settings_list.second.second;
+            std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
+            for(const auto &param_list : coulomb_param)
+            {
+                std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
+                switch(param_list.first)
+                {
+                    case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
+                    {
+                        double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
+                        Vs_ewald_temp =  this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
+                        break;
+                    }
+                    default:
+                    {
+                        throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
+                    }
+                }
+                // Vs_temp cannot be covered here
+                Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
+            }
+            Vs_temp = Vs_ewald;
+        }
+        Vs = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs, Vs_temp);
 
         if (cal_dCV)
-		{
-			std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>>
-				dVs_temp = this->exx_objs[settings_list.first].cv.cal_dVs(ucell,
-					list_As_Vs.first, list_As_Vs.second[0],
-					{{"writable_dVws",true}});
-			this->exx_objs[settings_list.first].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs_temp);
-			dVs = dVs.empty() ? dVs_temp : LRI_CV_Tools::add(dVs, dVs_temp);
-		}
-	}
-	if (write_cv && GlobalV::MY_RANK == 0)
-		{ LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); }
-	this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold);
+        {
+            std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>>
+                dVs_temp = this->exx_objs[settings_list.first].cv.cal_dVs(ucell,
+                    list_As_Vs.first, list_As_Vs.second[0],
+                    {{"writable_dVws",true}});
+            this->exx_objs[settings_list.first].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs_temp);
+            dVs = dVs.empty() ? dVs_temp : LRI_CV_Tools::add(dVs, dVs_temp);
+        }
+    }
+    if (write_cv && GlobalV::MY_RANK == 0)
+        { LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); }
+    this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold);
 
     if (cal_dCV)
-	{
-		std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, Ndim>
-			dVs_order = LRI_CV_Tools::change_order(std::move(dVs));
-		this->exx_lri.set_dVs(std::move(dVs_order), this->info.V_grad_threshold);
-		if(PARAM.inp.cal_stress)
-		{
-			std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(ucell,dVs_order);
-			this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold);
-		}
-	}
-
-	const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
-		list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
-
-	std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> Cs;
-	std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>> dCs;
-	for(const auto &settings_list : this->coulomb_settings)
-	{
-		if(settings_list.second.first)
-		{
-			std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
-				std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
-					Cs_dCs = this->exx_objs[settings_list.first].cv.cal_Cs_dCs(
-						ucell,
-						list_As_Cs.first, list_As_Cs.second[0],
+    {
+        std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, Ndim>
+            dVs_order = LRI_CV_Tools::change_order(std::move(dVs));
+        this->exx_lri.set_dVs(std::move(dVs_order), this->info.V_grad_threshold);
+        if(PARAM.inp.cal_stress)
+        {
+            std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(ucell,dVs_order);
+            this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold);
+        }
+    }
+
+    const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
+        list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
+
+    std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> Cs;
+    std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>> dCs;
+    for(const auto &settings_list : this->coulomb_settings)
+    {
+        if(settings_list.second.first)
+        {
+            std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
+                std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
+                    Cs_dCs = this->exx_objs[settings_list.first].cv.cal_Cs_dCs(
+                        ucell,
+                        list_As_Cs.first, list_As_Cs.second[0],
                         { {"cal_dC",cal_dCV},
-						{"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}});
-			std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> &Cs_temp = std::get<0>(Cs_dCs);
-			this->exx_objs[settings_list.first].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs_temp);
-			Cs = Cs.empty() ? Cs_temp : LRI_CV_Tools::add(Cs, Cs_temp);
+                        {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}});
+            std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> &Cs_temp = std::get<0>(Cs_dCs);
+            this->exx_objs[settings_list.first].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs_temp);
+            Cs = Cs.empty() ? Cs_temp : LRI_CV_Tools::add(Cs, Cs_temp);
 
             if (cal_dCV)
-			{
-				std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>> &dCs_temp = std::get<1>(Cs_dCs);
-				this->exx_objs[settings_list.first].cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs_temp);
-				dCs = dCs.empty() ? dCs_temp : LRI_CV_Tools::add(dCs, dCs_temp);
-			}
-		}
-	}
-	if (write_cv && GlobalV::MY_RANK == 0)
-		{ LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); }
-	this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold);
+            {
+                std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>> &dCs_temp = std::get<1>(Cs_dCs);
+                this->exx_objs[settings_list.first].cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs_temp);
+                dCs = dCs.empty() ? dCs_temp : LRI_CV_Tools::add(dCs, dCs_temp);
+            }
+        }
+    }
+    if (write_cv && GlobalV::MY_RANK == 0)
+        { LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); }
+    this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold);
 
     if (cal_dCV)
-	{
-		std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, Ndim>
-			dCs_order = LRI_CV_Tools::change_order(std::move(dCs));
-		this->exx_lri.set_dCs(std::move(dCs_order), this->info.C_grad_threshold);
-		if(PARAM.inp.cal_stress)
-		{
-			std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(ucell,dCs_order);
-			this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold);
-		}
-	}
-	ModuleBase::timer::end("Exx_LRI", "cal_exx_ions");
+    {
+        std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, Ndim>
+            dCs_order = LRI_CV_Tools::change_order(std::move(dCs));
+        this->exx_lri.set_dCs(std::move(dCs_order), this->info.C_grad_threshold);
+        if(PARAM.inp.cal_stress)
+        {
+            std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(ucell,dCs_order);
+            this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold);
+        }
+    }
+    ModuleBase::timer::end("Exx_LRI", "cal_exx_ions");
 }
 
-	#if 0
-	template <typename Tdata>
-	void Exx_LRI<Tdata>::cal_cut_coulomb_cs(
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut,
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-		const UnitCell& ucell,
-		const bool write_cv)
+    #if 0
+    template <typename Tdata>
+    void Exx_LRI<Tdata>::cal_cut_coulomb_cs(
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut,
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+        const UnitCell& ucell,
+        const bool write_cv)
 {
-	ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs");
-	ModuleBase::timer::start("Exx_LRI", "cal_cut_coulomb_cs");
-
-	std::vector<TA> atoms(ucell.nat);
-	for(int iat=0; iat<ucell.nat; ++iat)
-		atoms[iat] = iat;
-	std::map<TA,TatomR> atoms_pos;
-	for(int iat=0; iat<ucell.nat; ++iat)
-		atoms_pos[iat] = RI_Util::Vector3_to_array3( ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]] );
-	const std::array<TatomR,Ndim> latvec
-		= {RI_Util::Vector3_to_array3(ucell.a1),
-		   RI_Util::Vector3_to_array3(ucell.a2),
-		   RI_Util::Vector3_to_array3(ucell.a3)};
-	const std::array<Tcell,Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
-
-	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
-
-	// std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
-	const std::array<Tcell, Ndim> period_Vs
-		= LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
-		list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
-
-	std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
-	for(const auto &settings_list : this->coulomb_settings)
-	{
-		if(!settings_list.second.first) continue;
-		std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
-			Vs_temp = this->exx_objs[settings_list.first].cv.cal_Vs(ucell,
-				list_As_Vs.first, list_As_Vs.second[0],
-				{{"writable_Vws",true}});
-		this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp);
-
-		// ======rotate ABFs begin======
-		int flag = 0;
-		for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
-		{
-			const TA& I = IJRc.first;
-			const auto& JRc = IJRc.second;
-			for (const auto& JRc_tensor: JRc)
-			{
-				const TA& J = JRc_tensor.first;
-				const auto Rc = JRc_tensor.second;
-				for (const auto& Rc_tensor: Rc)
-				{
-					const auto& R = Rc_tensor.first;
-					flag += 1;
-				}
-			}
-		}
-		std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl;
-		if (this->info.coul_moment == true)
-		{
-			double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0);
-			// To cal Cs, we still cal all Vs(R) in r space
-			// moment_abfs->cal_VR(ucell,
-			//					 this->abfs,
-			//					 list_As_Vs,
-			//					 orb_cutoff_,
-			//					 hf_Rcut,
-			//					 this->exx_objs[settings_list.first].cv,
-			//					 Vs_cut);
-			delete moment_abfs;
-			moment_abfs = nullptr;
-			malloc_trim(0);
-		}
-
-		flag = 0;
-		for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
-		{
-			const auto& JRc = IJRc.second;
-			for (const auto& JRc_tensor: JRc)
-			{
-				const auto Rc = JRc_tensor.second;
-				for (const auto& Rc_tensor: Rc)
-				{
-					flag += 1;
-				}
-			}
-		}
-		std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl;
-		// ======rotate ABFs end======
-		
-		Vs_cut = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_cut, Vs_temp);
-
-		if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
-		{
-			std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>>
-				dVs_temp = this->exx_objs[settings_list.first].cv.cal_dVs(ucell,
-					list_As_Vs.first, list_As_Vs.second[0],
-					{{"writable_dVws",true}});
-			this->exx_objs[settings_list.first].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs_temp);
-			dVs = dVs.empty() ? dVs_temp : LRI_CV_Tools::add(dVs, dVs_temp);
-		}
-	}
-
-	if (write_cv && GlobalV::MY_RANK == 0)
-	{
-		LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut");
-	}
-	this->exx_lri.set_Vs(std::move(Vs_cut), this->info.V_threshold);
-
-	if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
-	{
-		std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,Ndim>>> dVs
-			= this->exx_objs[coulomb_method].cv.cal_dVs(ucell,
-				list_As_Vs.first, list_As_Vs.second[0],
-				{{"writable_dVws",true}});
-		this->exx_objs[coulomb_method].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs);
-
-		std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,Ndim> dVs_order
-			= LRI_CV_Tools::change_order(std::move(dVs));
-		this->exx_lri.set_dVs(std::move(dVs_order), this->info.V_grad_threshold);
-		if(PARAM.inp.cal_stress)
-		{
-			std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dVRs
-				= LRI_CV_Tools::cal_dMRs(ucell,dVs_order);
-			this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold);
-		}
-	}
-
-	const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
-		list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
-	std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,
-			  std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>>
-		Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell,
-			list_As_Cs.first, list_As_Cs.second[0],
-			{{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress},
-			 {"writable_Cws",true},
-			 {"writable_dCws",true},
-			 {"writable_Vws",false},
-			 {"writable_dVws",false}});
-	Cs = std::get<0>(Cs_dCs);
-	this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs);
-	if(write_cv && GlobalV::MY_RANK==0)
-	{
-		LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
-	}
-	this->exx_lri.set_Cs(Cs, this->info.C_threshold);
-
-	if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
-	{
-		std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>& dCs = std::get<1>(Cs_dCs);
-		this->exx_objs[coulomb_method].cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs);
-		std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,Ndim> dCs_order
-			= LRI_CV_Tools::change_order(std::move(dCs));
-		this->exx_lri.set_dCs(std::move(dCs_order), this->info.C_grad_threshold);
-		if(PARAM.inp.cal_stress)
-		{
-			std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dCRs
-				= LRI_CV_Tools::cal_dMRs(ucell,dCs_order);
-			this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold);
-		}
-	}
-	ModuleBase::timer::end("Exx_LRI", "cal_cut_coulomb_cs");
+    ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs");
+    ModuleBase::timer::start("Exx_LRI", "cal_cut_coulomb_cs");
+
+    std::vector<TA> atoms(ucell.nat);
+    for(int iat=0; iat<ucell.nat; ++iat)
+        atoms[iat] = iat;
+    std::map<TA,TatomR> atoms_pos;
+    for(int iat=0; iat<ucell.nat; ++iat)
+        atoms_pos[iat] = RI_Util::Vector3_to_array3( ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]] );
+    const std::array<TatomR,Ndim> latvec
+        = {RI_Util::Vector3_to_array3(ucell.a1),
+           RI_Util::Vector3_to_array3(ucell.a2),
+           RI_Util::Vector3_to_array3(ucell.a3)};
+    const std::array<Tcell,Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
+
+    this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
+
+    // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
+    const std::array<Tcell, Ndim> period_Vs
+        = LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
+        list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
+
+    std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
+    for(const auto &settings_list : this->coulomb_settings)
+    {
+        if(!settings_list.second.first) continue;
+        std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
+            Vs_temp = this->exx_objs[settings_list.first].cv.cal_Vs(ucell,
+                list_As_Vs.first, list_As_Vs.second[0],
+                {{"writable_Vws",true}});
+        this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp);
+
+        // ======rotate ABFs begin======
+        int flag = 0;
+        for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
+        {
+            const TA& I = IJRc.first;
+            const auto& JRc = IJRc.second;
+            for (const auto& JRc_tensor: JRc)
+            {
+                const TA& J = JRc_tensor.first;
+                const auto Rc = JRc_tensor.second;
+                for (const auto& Rc_tensor: Rc)
+                {
+                    const auto& R = Rc_tensor.first;
+                    flag += 1;
+                }
+            }
+        }
+        std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl;
+        if (this->info.coul_moment == true)
+        {
+            double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0);
+            // To cal Cs, we still cal all Vs(R) in r space
+            // moment_abfs->cal_VR(ucell,
+            //					 this->abfs,
+            //					 list_As_Vs,
+            //					 orb_cutoff_,
+            //					 hf_Rcut,
+            //					 this->exx_objs[settings_list.first].cv,
+            //					 Vs_cut);
+            delete moment_abfs;
+            moment_abfs = nullptr;
+            malloc_trim(0);
+        }
+
+        flag = 0;
+        for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
+        {
+            const auto& JRc = IJRc.second;
+            for (const auto& JRc_tensor: JRc)
+            {
+                const auto Rc = JRc_tensor.second;
+                for (const auto& Rc_tensor: Rc)
+                {
+                    flag += 1;
+                }
+            }
+        }
+        std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl;
+        // ======rotate ABFs end======
+        
+        Vs_cut = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_cut, Vs_temp);
+
+        if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
+        {
+            std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>>
+                dVs_temp = this->exx_objs[settings_list.first].cv.cal_dVs(ucell,
+                    list_As_Vs.first, list_As_Vs.second[0],
+                    {{"writable_dVws",true}});
+            this->exx_objs[settings_list.first].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs_temp);
+            dVs = dVs.empty() ? dVs_temp : LRI_CV_Tools::add(dVs, dVs_temp);
+        }
+    }
+
+    if (write_cv && GlobalV::MY_RANK == 0)
+    {
+        LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut");
+    }
+    this->exx_lri.set_Vs(std::move(Vs_cut), this->info.V_threshold);
+
+    if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
+    {
+        std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,Ndim>>> dVs
+            = this->exx_objs[coulomb_method].cv.cal_dVs(ucell,
+                list_As_Vs.first, list_As_Vs.second[0],
+                {{"writable_dVws",true}});
+        this->exx_objs[coulomb_method].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs);
+
+        std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,Ndim> dVs_order
+            = LRI_CV_Tools::change_order(std::move(dVs));
+        this->exx_lri.set_dVs(std::move(dVs_order), this->info.V_grad_threshold);
+        if(PARAM.inp.cal_stress)
+        {
+            std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dVRs
+                = LRI_CV_Tools::cal_dMRs(ucell,dVs_order);
+            this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold);
+        }
+    }
+
+    const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
+        list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
+    std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,
+              std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>>
+        Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell,
+            list_As_Cs.first, list_As_Cs.second[0],
+            {{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress},
+             {"writable_Cws",true},
+             {"writable_dCws",true},
+             {"writable_Vws",false},
+             {"writable_dVws",false}});
+    Cs = std::get<0>(Cs_dCs);
+    this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs);
+    if(write_cv && GlobalV::MY_RANK==0)
+    {
+        LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
+    }
+    this->exx_lri.set_Cs(Cs, this->info.C_threshold);
+
+    if(PARAM.inp.cal_force || PARAM.inp.cal_stress)
+    {
+        std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>& dCs = std::get<1>(Cs_dCs);
+        this->exx_objs[coulomb_method].cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs);
+        std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,Ndim> dCs_order
+            = LRI_CV_Tools::change_order(std::move(dCs));
+        this->exx_lri.set_dCs(std::move(dCs_order), this->info.C_grad_threshold);
+        if(PARAM.inp.cal_stress)
+        {
+            std::array<std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>,3> dCRs
+                = LRI_CV_Tools::cal_dMRs(ucell,dCs_order);
+            this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold);
+        }
+    }
+    ModuleBase::timer::end("Exx_LRI", "cal_cut_coulomb_cs");
 }
 
 template <typename Tdata>
 void Exx_LRI<Tdata>::cal_ewald_coulomb(
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full,
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-	const UnitCell& ucell,
-	const bool write_cv)
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full,
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+    const UnitCell& ucell,
+    const bool write_cv)
 {
-	ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb");
-	ModuleBase::timer::start("Exx_LRI", "cal_ewald_coulomb");
-
-	std::vector<TA> atoms(ucell.nat);
-	for (int iat = 0; iat < ucell.nat; ++iat)
-		atoms[iat] = iat;
-	std::map<TA, TatomR> atoms_pos;
-	for (int iat = 0; iat < ucell.nat; ++iat)
-		atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
-	const std::array<TatomR, Ndim> latvec = {
-		RI_Util::Vector3_to_array3(ucell.a1),
-		RI_Util::Vector3_to_array3(ucell.a2),
-		RI_Util::Vector3_to_array3(ucell.a3)};
-	const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
-
-	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
-
-	// std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
-	const std::array<Tcell, Ndim> period_Vs
-		= LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
-		= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
-
-	std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
-	for (const auto& settings_list: this->coulomb_settings)
-	{
-		if (!settings_list.second.first)
-			continue;
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_temp
-			= this->exx_objs[settings_list.first].cv.cal_Vs(
-				ucell,
-				list_As_Vs.first,
-				list_As_Vs.second[0],
-				{{"writable_Vws", true}});
-		this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp);
-
-		// ======rotate ABFs begin======
-		int flag = 0;
-		for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
-		{
-			const TA& I = IJRc.first;
-			const auto& JRc = IJRc.second;
-			for (const auto& JRc_tensor: JRc)
-			{
-				const TA& J = JRc_tensor.first;
-				const auto Rc = JRc_tensor.second;
-				for (const auto& Rc_tensor: Rc)
-				{
-					const auto& R = Rc_tensor.first;
-					flag += 1;
-				}
-			}
-		}
-		std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl;
-		if (this->info.coul_moment == true)
-		{
-			double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0);
-			// To cal Cs, we still cal all Vs(R) in r space
-			// moment_abfs->cal_VR(ucell,
-			//					 this->abfs,
-			//					 list_As_Vs,
-			//					 orb_cutoff_,
-			//					 hf_Rcut,
-			//					 this->exx_objs[settings_list.first].cv,
-			//					 Vs_full);
-			delete moment_abfs;
-			moment_abfs = nullptr;
-			malloc_trim(0);
-		}
-
-		flag = 0;
-		for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
-		{
-			const auto& JRc = IJRc.second;
-			for (const auto& JRc_tensor: JRc)
-			{
-				const auto Rc = JRc_tensor.second;
-				for (const auto& Rc_tensor: Rc)
-				{
-					flag += 1;
-				}
-			}
-		}
-		std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl;
-		// ======rotate ABFs end======
-
-		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
-		{
-			this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
-			const auto& coulomb_param = settings_list.second.second;
-			std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
-			for (const auto& param_list: coulomb_param)
-			{
-				std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
-				switch (param_list.first)
-				{
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: {
-					double chi
-						= this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
-					Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
-					break;
-				}
-				default: {
-					throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
-				}
-				}
-				// Vs_temp cannot be covered here
-				Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
-			}
-			Vs_temp = Vs_ewald;
-		}
-
-		Vs_full = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp);
-	}
-
-	if (write_cv && GlobalV::MY_RANK == 0)
-	{
-		LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full");
-	}
-	// this->exx_lri.set_Vs(std::move(Vs_full), this->info.V_threshold);
-
-	// const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
-	// const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
-	// 	list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
-	// std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,
-	// 		  std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>>
-	// 	Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell,
-	// 		list_As_Cs.first, list_As_Cs.second[0],
-	// 		{{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress},
-	// 		 {"writable_Cws",true},
-	// 		 {"writable_dCws",true},
-	// 		 {"writable_Vws",false},
-	// 		 {"writable_dVws",false}});
-	// Cs = std::get<0>(Cs_dCs);
-	// this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs);
-	// if(write_cv && GlobalV::MY_RANK==0)
-	// {
-	// 	LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
-	// }
-	// this->exx_lri.set_Cs(Cs, this->info.C_threshold);
-	ModuleBase::timer::end("Exx_LRI", "cal_ewald_coulomb");
+    ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb");
+    ModuleBase::timer::start("Exx_LRI", "cal_ewald_coulomb");
+
+    std::vector<TA> atoms(ucell.nat);
+    for (int iat = 0; iat < ucell.nat; ++iat)
+        atoms[iat] = iat;
+    std::map<TA, TatomR> atoms_pos;
+    for (int iat = 0; iat < ucell.nat; ++iat)
+        atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
+    const std::array<TatomR, Ndim> latvec = {
+        RI_Util::Vector3_to_array3(ucell.a1),
+        RI_Util::Vector3_to_array3(ucell.a2),
+        RI_Util::Vector3_to_array3(ucell.a3)};
+    const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
+
+    this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
+
+    // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour.
+    const std::array<Tcell, Ndim> period_Vs
+        = LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
+        = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
+
+    std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, Ndim>>> dVs;
+    for (const auto& settings_list: this->coulomb_settings)
+    {
+        if (!settings_list.second.first)
+            continue;
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_temp
+            = this->exx_objs[settings_list.first].cv.cal_Vs(
+                ucell,
+                list_As_Vs.first,
+                list_As_Vs.second[0],
+                {{"writable_Vws", true}});
+        this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp);
+
+        // ======rotate ABFs begin======
+        int flag = 0;
+        for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
+        {
+            const TA& I = IJRc.first;
+            const auto& JRc = IJRc.second;
+            for (const auto& JRc_tensor: JRc)
+            {
+                const TA& J = JRc_tensor.first;
+                const auto Rc = JRc_tensor.second;
+                for (const auto& Rc_tensor: Rc)
+                {
+                    const auto& R = Rc_tensor.first;
+                    flag += 1;
+                }
+            }
+        }
+        std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl;
+        if (this->info.coul_moment == true)
+        {
+            double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0);
+            // To cal Cs, we still cal all Vs(R) in r space
+            // moment_abfs->cal_VR(ucell,
+            //					 this->abfs,
+            //					 list_As_Vs,
+            //					 orb_cutoff_,
+            //					 hf_Rcut,
+            //					 this->exx_objs[settings_list.first].cv,
+            //					 Vs_full);
+            delete moment_abfs;
+            moment_abfs = nullptr;
+            malloc_trim(0);
+        }
+
+        flag = 0;
+        for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws)
+        {
+            const auto& JRc = IJRc.second;
+            for (const auto& JRc_tensor: JRc)
+            {
+                const auto Rc = JRc_tensor.second;
+                for (const auto& Rc_tensor: Rc)
+                {
+                    flag += 1;
+                }
+            }
+        }
+        std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl;
+        // ======rotate ABFs end======
+
+        if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
+        {
+            this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
+            const auto& coulomb_param = settings_list.second.second;
+            std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
+            for (const auto& param_list: coulomb_param)
+            {
+                std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
+                switch (param_list.first)
+                {
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: {
+                    double chi
+                        = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
+                    Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
+                    break;
+                }
+                default: {
+                    throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
+                }
+                }
+                // Vs_temp cannot be covered here
+                Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
+            }
+            Vs_temp = Vs_ewald;
+        }
+
+        Vs_full = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp);
+    }
+
+    if (write_cv && GlobalV::MY_RANK == 0)
+    {
+        LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full");
+    }
+    // this->exx_lri.set_Vs(std::move(Vs_full), this->info.V_threshold);
+
+    // const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell,orb_cutoff_);
+    // const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>>
+    // 	list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
+    // std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,
+    // 		  std::map<TA,std::map<TAC,std::array<RI::Tensor<Tdata>,3>>>>
+    // 	Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell,
+    // 		list_As_Cs.first, list_As_Cs.second[0],
+    // 		{{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress},
+    // 		 {"writable_Cws",true},
+    // 		 {"writable_dCws",true},
+    // 		 {"writable_Vws",false},
+    // 		 {"writable_dVws",false}});
+    // Cs = std::get<0>(Cs_dCs);
+    // this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs);
+    // if(write_cv && GlobalV::MY_RANK==0)
+    // {
+    // 	LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
+    // }
+    // this->exx_lri.set_Cs(Cs, this->info.C_threshold);
+    ModuleBase::timer::end("Exx_LRI", "cal_ewald_coulomb");
 }
-	#endif
+    #endif
 
 template <typename Tdata>
 void Exx_LRI<Tdata>::cal_cut_coulomb_cs(
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut,
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-	const UnitCell& ucell,
-	const bool write_cv)
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_cut,
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+    const UnitCell& ucell,
+    const bool write_cv)
 {
-	ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs");
-	ModuleBase::timer::start("Exx_LRI", "cal_cut_coulomb_cs");
-
-	std::vector<TA> atoms(ucell.nat);
-	for (int iat = 0; iat < ucell.nat; ++iat)
-	{
-		atoms[iat] = iat;
-	}
-	std::map<TA, TatomR> atoms_pos;
-	for (int iat = 0; iat < ucell.nat; ++iat)
-	{
-		atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
-	}
-	const std::array<TatomR, Ndim> latvec = {
-		RI_Util::Vector3_to_array3(ucell.a1),
-		RI_Util::Vector3_to_array3(ucell.a2),
-		RI_Util::Vector3_to_array3(ucell.a3)};
-	const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
-
-	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
-
-	const auto center2_method = Conv_Coulomb_Pot_K::Coulomb_Method::Center2;
-	auto center2_obj_it = this->exx_objs.find(center2_method);
-	if (center2_obj_it == this->exx_objs.end())
-	{
-		throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
-	}
-
-	const std::array<Tcell, Ndim> period_Vs
-		= LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
-		= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
-
-	Vs_cut = center2_obj_it->second.cv.cal_Vs(
-		ucell,
-		list_As_Vs.first,
-		list_As_Vs.second[0],
-		{{"writable_Vws", true}});
-	center2_obj_it->second.cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_cut);
-	if (write_cv && GlobalV::MY_RANK == 0)
-	{
-		LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut");
-	}
-	this->exx_lri.set_Vs(Vs_cut, this->info.V_threshold);
-
-	const std::array<Tcell, Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Cs
-		= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
-	std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
-			  std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
-		Cs_dCs = center2_obj_it->second.cv.cal_Cs_dCs(
-			ucell,
-			list_As_Cs.first,
-			list_As_Cs.second[0],
-			{{"cal_dC", false},
-			 {"writable_Cws", true},
-			 {"writable_dCws", true},
-			 {"writable_Vws", false},
-			 {"writable_dVws", false}});
-	Cs = std::get<0>(Cs_dCs);
-	center2_obj_it->second.cv.Cws = LRI_CV_Tools::get_CVws(ucell, Cs);
-	if (write_cv && GlobalV::MY_RANK == 0)
-	{
-		LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
-	}
-	this->exx_lri.set_Cs(Cs, this->info.C_threshold);
-
-	ModuleBase::timer::end("Exx_LRI", "cal_cut_coulomb_cs");
+    ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs");
+    ModuleBase::timer::start("Exx_LRI", "cal_cut_coulomb_cs");
+
+    std::vector<TA> atoms(ucell.nat);
+    for (int iat = 0; iat < ucell.nat; ++iat)
+    {
+        atoms[iat] = iat;
+    }
+    std::map<TA, TatomR> atoms_pos;
+    for (int iat = 0; iat < ucell.nat; ++iat)
+    {
+        atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
+    }
+    const std::array<TatomR, Ndim> latvec = {
+        RI_Util::Vector3_to_array3(ucell.a1),
+        RI_Util::Vector3_to_array3(ucell.a2),
+        RI_Util::Vector3_to_array3(ucell.a3)};
+    const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
+
+    this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
+
+    const auto center2_method = Conv_Coulomb_Pot_K::Coulomb_Method::Center2;
+    auto center2_obj_it = this->exx_objs.find(center2_method);
+    if (center2_obj_it == this->exx_objs.end())
+    {
+        throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
+    }
+
+    const std::array<Tcell, Ndim> period_Vs
+        = LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
+        = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
+
+    Vs_cut = center2_obj_it->second.cv.cal_Vs(
+        ucell,
+        list_As_Vs.first,
+        list_As_Vs.second[0],
+        {{"writable_Vws", true}});
+    center2_obj_it->second.cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_cut);
+    if (write_cv && GlobalV::MY_RANK == 0)
+    {
+        LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut");
+    }
+    this->exx_lri.set_Vs(Vs_cut, this->info.V_threshold);
+
+    const std::array<Tcell, Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Cs
+        = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false);
+    std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
+              std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
+        Cs_dCs = center2_obj_it->second.cv.cal_Cs_dCs(
+            ucell,
+            list_As_Cs.first,
+            list_As_Cs.second[0],
+            {{"cal_dC", false},
+             {"writable_Cws", true},
+             {"writable_dCws", true},
+             {"writable_Vws", false},
+             {"writable_dVws", false}});
+    Cs = std::get<0>(Cs_dCs);
+    center2_obj_it->second.cv.Cws = LRI_CV_Tools::get_CVws(ucell, Cs);
+    if (write_cv && GlobalV::MY_RANK == 0)
+    {
+        LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs");
+    }
+    this->exx_lri.set_Cs(Cs, this->info.C_threshold);
+
+    ModuleBase::timer::end("Exx_LRI", "cal_cut_coulomb_cs");
 }
 
 template <typename Tdata>
 void Exx_LRI<Tdata>::cal_ewald_coulomb(
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full,
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
-	const UnitCell& ucell,
-	const bool write_cv)
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Vs_full,
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>& Cs,
+    const UnitCell& ucell,
+    const bool write_cv)
 {
-	ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb");
-	ModuleBase::timer::start("Exx_LRI", "cal_ewald_coulomb");
-
-	std::vector<TA> atoms(ucell.nat);
-	for (int iat = 0; iat < ucell.nat; ++iat)
-	{
-		atoms[iat] = iat;
-	}
-	std::map<TA, TatomR> atoms_pos;
-	for (int iat = 0; iat < ucell.nat; ++iat)
-	{
-		atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
-	}
-	const std::array<TatomR, Ndim> latvec = {
-		RI_Util::Vector3_to_array3(ucell.a1),
-		RI_Util::Vector3_to_array3(ucell.a2),
-		RI_Util::Vector3_to_array3(ucell.a3)};
-	const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
-
-	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
-
-	const std::array<Tcell, Ndim> period_Vs
-		= LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
-	const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
-		= RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
-
-	for (const auto& settings_list : this->coulomb_settings)
-	{
-		std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_temp
-			= this->exx_objs[settings_list.first].cv.cal_Vs(
-				ucell,
-				list_As_Vs.first,
-				list_As_Vs.second[0],
-				{{"writable_Vws", true}});
-		this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp);
-
-		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
-		{
-			this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
-			std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
-			for (const auto& param_list : settings_list.second.second)
-			{
-				std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
-				switch (param_list.first)
-				{
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
-				{
-					double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
-					Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
-					break;
-				}
-				default:
-				{
-					throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
-				}
-				}
-				Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
-			}
-			Vs_temp = Vs_ewald;
-		}
-
-		Vs_full = Vs_full.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp);
-	}
-
-	if (write_cv && GlobalV::MY_RANK == 0)
-	{
-		LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full");
-	}
-
-	Cs.clear();
-	ModuleBase::timer::end("Exx_LRI", "cal_ewald_coulomb");
+    ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb");
+    ModuleBase::timer::start("Exx_LRI", "cal_ewald_coulomb");
+
+    std::vector<TA> atoms(ucell.nat);
+    for (int iat = 0; iat < ucell.nat; ++iat)
+    {
+        atoms[iat] = iat;
+    }
+    std::map<TA, TatomR> atoms_pos;
+    for (int iat = 0; iat < ucell.nat; ++iat)
+    {
+        atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]);
+    }
+    const std::array<TatomR, Ndim> latvec = {
+        RI_Util::Vector3_to_array3(ucell.a1),
+        RI_Util::Vector3_to_array3(ucell.a2),
+        RI_Util::Vector3_to_array3(ucell.a3)};
+    const std::array<Tcell, Ndim> period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]};
+
+    this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
+
+    const std::array<Tcell, Ndim> period_Vs
+        = LRI_CV_Tools::cal_latvec_range<Tcell>(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_);
+    const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA, std::array<Tcell, Ndim>>>>> list_As_Vs
+        = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false);
+
+    for (const auto& settings_list : this->coulomb_settings)
+    {
+        std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_temp
+            = this->exx_objs[settings_list.first].cv.cal_Vs(
+                ucell,
+                list_As_Vs.first,
+                list_As_Vs.second[0],
+                {{"writable_Vws", true}});
+        this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp);
+
+        if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
+        {
+            this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs);
+            std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald;
+            for (const auto& param_list : settings_list.second.second)
+            {
+                std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Vs_ewald_temp;
+                switch (param_list.first)
+                {
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
+                {
+                    double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0);
+                    Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp);
+                    break;
+                }
+                default:
+                {
+                    throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__));
+                }
+                }
+                Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp);
+            }
+            Vs_temp = Vs_ewald;
+        }
+
+        Vs_full = Vs_full.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp);
+    }
+
+    if (write_cv && GlobalV::MY_RANK == 0)
+    {
+        LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full");
+    }
+
+    Cs.clear();
+    ModuleBase::timer::end("Exx_LRI", "cal_ewald_coulomb");
 }
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::cal_exx_elec(const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
-	const UnitCell& ucell,
-	const Parallel_Orbitals& pv,
-	const ModuleSymmetry::Symmetry_rotation* p_symrot)
+    const UnitCell& ucell,
+    const Parallel_Orbitals& pv,
+    const ModuleSymmetry::Symmetry_rotation* p_symrot)
 {
-	ModuleBase::TITLE("Exx_LRI","cal_exx_elec");
-	ModuleBase::timer::start("Exx_LRI", "cal_exx_elec");
-
-	const std::vector<std::tuple<std::set<TA>, std::set<TA>>> judge = RI_2D_Comm::get_2D_judge(ucell,pv);
-
-	if(p_symrot)
-		{ this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()); }
-	else
-		{ this->exx_lri.set_symmetry(false, {}); }
-
-	// (nspin=4) the spinor H(R) rotation mixes the 4 spin channels, so they cannot be rotated
-	// independently in the per-spin loop below; hand off to the SOC implementation.
-	if (p_symrot && PARAM.inp.nspin == 4)
-	{
-		this->cal_exx_elec_soc(Ds, ucell, judge, p_symrot);
-		this->exx_lri.set_symmetry(false, {});
-		ModuleBase::timer::end("Exx_LRI", "cal_exx_elec");
-		return;
-	}
-
-	this->Hexxs.resize(PARAM.inp.nspin);
-	this->Eexx = 0;
-	for(int is=0; is<PARAM.inp.nspin; ++is)
-	{
-		const std::string suffix = ((PARAM.inp.cal_force || PARAM.inp.cal_stress) ? std::to_string(is) : "");
-
-		this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix);
-		this->exx_lri.cal_Hs({ "","",suffix });
-
-		if (!p_symrot)
-		{
-			this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
-				this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is]));
-		}
-		else
-		{
-			// reduce but not repeat
-			auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
-			// rotate locally without repeat
-			Hs_a2D = p_symrot->restore_HR(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_a2D);
-			// cal energy using full Hs without repeat
-			this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
-				this->exx_lri.post_2D.saves["Ds_" + suffix],
-				this->exx_lri.post_2D.set_tensors_map2(Hs_a2D));
-			// get repeated full Hs for abacus
-			this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
-				this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is]));
-		}
-		this->Eexx += std::real(this->exx_lri.energy);
-		post_process_Hexx(this->Hexxs[is]);
-	}
-	this->Eexx = post_process_Eexx(this->Eexx);
-	this->exx_lri.set_symmetry(false, {});
-	ModuleBase::timer::end("Exx_LRI", "cal_exx_elec");
+    ModuleBase::TITLE("Exx_LRI","cal_exx_elec");
+    ModuleBase::timer::start("Exx_LRI", "cal_exx_elec");
+
+    const std::vector<std::tuple<std::set<TA>, std::set<TA>>> judge = RI_2D_Comm::get_2D_judge(ucell,pv);
+
+    if(p_symrot)
+        { this->exx_lri.set_symmetry(true, p_symrot->get_irreducible_sector()); }
+    else
+        { this->exx_lri.set_symmetry(false, {}); }
+
+    // (nspin=4) the spinor H(R) rotation mixes the 4 spin channels, so they cannot be rotated
+    // independently in the per-spin loop below; hand off to the SOC implementation.
+    if (p_symrot && PARAM.inp.nspin == 4)
+    {
+        this->cal_exx_elec_soc(Ds, ucell, judge, p_symrot);
+        this->exx_lri.set_symmetry(false, {});
+        ModuleBase::timer::end("Exx_LRI", "cal_exx_elec");
+        return;
+    }
+
+    this->Hexxs.resize(PARAM.inp.nspin);
+    this->Eexx = 0;
+    for(int is=0; is<PARAM.inp.nspin; ++is)
+    {
+        const std::string suffix = ((PARAM.inp.cal_force || PARAM.inp.cal_stress) ? std::to_string(is) : "");
+
+        this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix);
+        this->exx_lri.cal_Hs({ "","",suffix });
+
+        if (!p_symrot)
+        {
+            this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
+                this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is]));
+        }
+        else
+        {
+            // reduce but not repeat
+            auto Hs_a2D = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
+            // rotate locally without repeat
+            Hs_a2D = p_symrot->restore_HR(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_a2D);
+            // cal energy using full Hs without repeat
+            this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
+                this->exx_lri.post_2D.saves["Ds_" + suffix],
+                this->exx_lri.post_2D.set_tensors_map2(Hs_a2D));
+            // get repeated full Hs for abacus
+            this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
+                this->mpi_comm, std::move(Hs_a2D), std::get<0>(judge[is]), std::get<1>(judge[is]));
+        }
+        this->Eexx += std::real(this->exx_lri.energy);
+        post_process_Hexx(this->Hexxs[is]);
+    }
+    this->Eexx = post_process_Eexx(this->Eexx);
+    this->exx_lri.set_symmetry(false, {});
+    ModuleBase::timer::end("Exx_LRI", "cal_exx_elec");
 }
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::cal_exx_elec_soc(
-	const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
-	const UnitCell& ucell,
-	const std::vector<std::tuple<std::set<TA>, std::set<TA>>>& judge,
-	const ModuleSymmetry::Symmetry_rotation* p_symrot)
+    const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>& Ds,
+    const UnitCell& ucell,
+    const std::vector<std::tuple<std::set<TA>, std::set<TA>>>& judge,
+    const ModuleSymmetry::Symmetry_rotation* p_symrot)
 {
-	ModuleBase::TITLE("Exx_LRI", "cal_exx_elec_soc");
-	this->Hexxs.resize(PARAM.inp.nspin);   // nspin==4
-	this->Eexx = 0;
-
-	// pass 1: compute the irreducible-sector Hs of all 4 spin channels.
-	// distinct suffix per channel keeps all 4 "Ds_*" saves alive for the energy in pass 3.
-	std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, 4> Hs_irr;
-	std::array<std::string, 4> suffix;
-	for (int is = 0; is < 4; ++is)
-	{
-		suffix[is] = std::to_string(is);
-		this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix[is]);
-		this->exx_lri.cal_Hs({ "","",suffix[is] });
-		Hs_irr[is] = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
-	}
-
-	// pass 2: spinor-coupled rotation of the 4 channels from the irreducible sector to the full BZ
-	std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, 4> Hs_full =
-		p_symrot->restore_HR_nspin4(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_irr);
-
-	// pass 3: per-channel energy (full Hs, no repeat), then gather the repeated full Hs for abacus
-	for (int is = 0; is < 4; ++is)
-	{
-		this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
-			this->exx_lri.post_2D.saves["Ds_" + suffix[is]],
-			this->exx_lri.post_2D.set_tensors_map2(Hs_full[is]));
-		this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
-			this->mpi_comm, std::move(Hs_full[is]), std::get<0>(judge[is]), std::get<1>(judge[is]));
-		this->Eexx += std::real(this->exx_lri.energy);
-		post_process_Hexx(this->Hexxs[is]);
-	}
-	this->Eexx = post_process_Eexx(this->Eexx);
+    ModuleBase::TITLE("Exx_LRI", "cal_exx_elec_soc");
+    this->Hexxs.resize(PARAM.inp.nspin);   // nspin==4
+    this->Eexx = 0;
+
+    // pass 1: compute the irreducible-sector Hs of all 4 spin channels.
+    // distinct suffix per channel keeps all 4 "Ds_*" saves alive for the energy in pass 3.
+    std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, 4> Hs_irr;
+    std::array<std::string, 4> suffix;
+    for (int is = 0; is < 4; ++is)
+    {
+        suffix[is] = std::to_string(is);
+        this->exx_lri.set_Ds(Ds[is], this->info.dm_threshold, suffix[is]);
+        this->exx_lri.cal_Hs({ "","",suffix[is] });
+        Hs_irr[is] = this->exx_lri.post_2D.set_tensors_map2(this->exx_lri.Hs);
+    }
+
+    // pass 2: spinor-coupled rotation of the 4 channels from the irreducible sector to the full BZ
+    std::array<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>, 4> Hs_full =
+        p_symrot->restore_HR_nspin4(ucell.symm, ucell.atoms, ucell.st, 'H', Hs_irr);
+
+    // pass 3: per-channel energy (full Hs, no repeat), then gather the repeated full Hs for abacus
+    for (int is = 0; is < 4; ++is)
+    {
+        this->exx_lri.energy = this->exx_lri.post_2D.cal_energy(
+            this->exx_lri.post_2D.saves["Ds_" + suffix[is]],
+            this->exx_lri.post_2D.set_tensors_map2(Hs_full[is]));
+        this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(
+            this->mpi_comm, std::move(Hs_full[is]), std::get<0>(judge[is]), std::get<1>(judge[is]));
+        this->Eexx += std::real(this->exx_lri.energy);
+        post_process_Hexx(this->Hexxs[is]);
+    }
+    this->Eexx = post_process_Eexx(this->Eexx);
 }
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::post_process_Hexx( std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> &Hexxs_io ) const
 {
-	ModuleBase::TITLE("Exx_LRI","post_process_Hexx");
-	constexpr Tdata frac = -1 * 2;								// why?	Hartree to Ry?
-	const std::function<void(RI::Tensor<Tdata>&)>
-		multiply_frac = [&frac](RI::Tensor<Tdata> &t)
-		{ t = t*frac; };
-	RI::Map_Operator::for_each( Hexxs_io, multiply_frac );
+    ModuleBase::TITLE("Exx_LRI","post_process_Hexx");
+    constexpr Tdata frac = -1 * 2;								// why?	Hartree to Ry?
+    const std::function<void(RI::Tensor<Tdata>&)>
+        multiply_frac = [&frac](RI::Tensor<Tdata> &t)
+        { t = t*frac; };
+    RI::Map_Operator::for_each( Hexxs_io, multiply_frac );
 }
 
 template<typename Tdata>
 double Exx_LRI<Tdata>::post_process_Eexx(const double& Eexx_in) const
 {
-	ModuleBase::TITLE("Exx_LRI","post_process_Eexx");
-	const double SPIN_multiple = std::map<int, double>{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin);				// why?
-	const double frac = -SPIN_multiple;
-	return frac * Eexx_in;
+    ModuleBase::TITLE("Exx_LRI","post_process_Eexx");
+    const double SPIN_multiple = std::map<int, double>{ {1,2}, {2,1}, {4,1} }.at(PARAM.inp.nspin);				// why?
+    const double frac = -SPIN_multiple;
+    return frac * Eexx_in;
 }
 
 /*
 post_process_old
 {
-	// D
-	const std::map<int,double> SPIN_multiple = {{1,0.5}, {2,1}, {4,1}};							// ???
-	DR *= SPIN_multiple.at(NSPIN);
+    // D
+    const std::map<int,double> SPIN_multiple = {{1,0.5}, {2,1}, {4,1}};							// ???
+    DR *= SPIN_multiple.at(NSPIN);
 
-	// H
-	HR *= -2;
+    // H
+    HR *= -2;
 
-	// E
-	const std::map<int,double> SPIN_multiple = {{1,2}, {2,1}, {4,1}};							// ???
-	energy *= SPIN_multiple.at(PARAM.inp.nspin);			// ?
-	energy /= 2;					// /2 for Ry
+    // E
+    const std::map<int,double> SPIN_multiple = {{1,2}, {2,1}, {4,1}};							// ???
+    energy *= SPIN_multiple.at(PARAM.inp.nspin);			// ?
+    energy /= 2;					// /2 for Ry
 }
 */
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::cal_exx_force(const int& nat)
 {
-	ModuleBase::TITLE("Exx_LRI","cal_exx_force");
-	ModuleBase::timer::start("Exx_LRI", "cal_exx_force");
-
-	this->force_exx.create(nat, Ndim);
-	for(int is=0; is<PARAM.inp.nspin; ++is)
-	{
-		this->exx_lri.cal_force({"","",std::to_string(is),"",""});
-		for(std::size_t idim=0; idim<Ndim; ++idim) {
-			for(const auto &force_item : this->exx_lri.force[idim]) {
-				this->force_exx(force_item.first, idim) += std::real(force_item.second);
-					} 		}
-	}
-
-	const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin);				// why?
-	const double frac = -2 * SPIN_multiple;		// why?
-	this->force_exx *= frac;
-	ModuleBase::timer::end("Exx_LRI", "cal_exx_force");
+    ModuleBase::TITLE("Exx_LRI","cal_exx_force");
+    ModuleBase::timer::start("Exx_LRI", "cal_exx_force");
+
+    this->force_exx.create(nat, Ndim);
+    for(int is=0; is<PARAM.inp.nspin; ++is)
+    {
+        this->exx_lri.cal_force({"","",std::to_string(is),"",""});
+        for(std::size_t idim=0; idim<Ndim; ++idim) {
+            for(const auto &force_item : this->exx_lri.force[idim]) {
+                this->force_exx(force_item.first, idim) += std::real(force_item.second);
+                    } 		}
+    }
+
+    const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin);				// why?
+    const double frac = -2 * SPIN_multiple;		// why?
+    this->force_exx *= frac;
+    ModuleBase::timer::end("Exx_LRI", "cal_exx_force");
 }
 
 
 template<typename Tdata>
 void Exx_LRI<Tdata>::cal_exx_stress(const double& omega, const double& lat0)
 {
-	ModuleBase::TITLE("Exx_LRI","cal_exx_stress");
-	ModuleBase::timer::start("Exx_LRI", "cal_exx_stress");
-
-	this->stress_exx.create(Ndim, Ndim);
-	for(int is=0; is<PARAM.inp.nspin; ++is)
-	{
-		this->exx_lri.cal_stress({"","",std::to_string(is),"",""});
-		for(std::size_t idim0=0; idim0<Ndim; ++idim0) {
-			for(std::size_t idim1=0; idim1<Ndim; ++idim1) {
-				this->stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1));
-				} 	}
-	}
-
-	const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin);				// why?
-	const double frac = 2 * SPIN_multiple / omega * lat0;		// why?
-	this->stress_exx *= frac;
-
-	ModuleBase::timer::end("Exx_LRI", "cal_exx_stress");
+    ModuleBase::TITLE("Exx_LRI","cal_exx_stress");
+    ModuleBase::timer::start("Exx_LRI", "cal_exx_stress");
+
+    this->stress_exx.create(Ndim, Ndim);
+    for(int is=0; is<PARAM.inp.nspin; ++is)
+    {
+        this->exx_lri.cal_stress({"","",std::to_string(is),"",""});
+        for(std::size_t idim0=0; idim0<Ndim; ++idim0) {
+            for(std::size_t idim1=0; idim1<Ndim; ++idim1) {
+                this->stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1));
+                } 	}
+    }
+
+    const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(PARAM.inp.nspin);				// why?
+    const double frac = 2 * SPIN_multiple / omega * lat0;		// why?
+    this->stress_exx *= frac;
+
+    ModuleBase::timer::end("Exx_LRI", "cal_exx_stress");
 }
 
 template<typename Tdata>
@@ -1034,7 +1034,7 @@ void Exx_LRI<Tdata>::cal_exx_dHs(const std::vector<std::map<TA, std::map<TAC, RI
     }
     ModuleBase::timer::end("Exx_LRI", "cal_exx_dHs");
 #else
-	ModuleBase::WARNING_QUIT("cal_exx_dHs","Compile with the developing version of LibRI and -DEXX_DEV flag to calculate dHexx.");
+    ModuleBase::WARNING_QUIT("cal_exx_dHs","Compile with the developing version of LibRI and -DEXX_DEV flag to calculate dHexx.");
 #endif
 }
 
@@ -1043,15 +1043,15 @@ void Exx_LRI<Tdata>::cal_exx_dHs(const std::vector<std::map<TA, std::map<TAC, RI
 template<typename Tdata>
 std::vector<std::vector<int>> Exx_LRI<Tdata>::get_abfs_nchis() const
 {
-	std::vector<std::vector<int>> abfs_nchis;
-	for (const auto& abfs_T : this->abfs)
-	{
-		std::vector<int> abfs_nchi_T;
-		for (const auto& abfs_L : abfs_T)
-			{ abfs_nchi_T.push_back(abfs_L.size()); }
-		abfs_nchis.push_back(abfs_nchi_T);
-	}
-	return abfs_nchis;
+    std::vector<std::vector<int>> abfs_nchis;
+    for (const auto& abfs_T : this->abfs)
+    {
+        std::vector<int> abfs_nchi_T;
+        for (const auto& abfs_L : abfs_T)
+            { abfs_nchi_T.push_back(abfs_L.size()); }
+        abfs_nchis.push_back(abfs_nchi_T);
+    }
+    return abfs_nchis;
 }
 */
 
diff --git a/source/source_lcao/module_ri/exx_lri_detail.h b/source/source_lcao/module_ri/exx_lri_detail.h
index e72e3852dc3..5d1da32ffe2 100644
--- a/source/source_lcao/module_ri/exx_lri_detail.h
+++ b/source/source_lcao/module_ri/exx_lri_detail.h
@@ -18,8 +18,8 @@
 #include <malloc.h>
 #endif
 
-	class UnitCell;
-	class K_Vectors;
+    class UnitCell;
+    class K_Vectors;
 
 namespace ExxLriDetail
 {
@@ -29,7 +29,7 @@ using CoulombParam
 inline void trim_malloc_cache()
 {
 #if defined(__GLIBC__)
-	malloc_trim(0);
+    malloc_trim(0);
 #endif
 }
 
diff --git a/source/source_lcao/module_ri/exx_lri_interface.h b/source/source_lcao/module_ri/exx_lri_interface.h
index e9b824b437d..5f0b9062377 100644
--- a/source/source_lcao/module_ri/exx_lri_interface.h
+++ b/source/source_lcao/module_ri/exx_lri_interface.h
@@ -121,9 +121,9 @@ class Exx_LRI_Interface
     void exx_iter_finish(const K_Vectors& kv,
                          const UnitCell& ucell,
                          hamilt::Hamilt<T>& hamilt,
-						 elecstate::ElecState& elec,
-						 module_dm::DensityMatrix<T,double>* dm, // mohan add 2025-11-04
-						 const Parallel_Orbitals& pv,
+                         elecstate::ElecState& elec,
+                         module_dm::DensityMatrix<T,double>* dm, // mohan add 2025-11-04
+                         const Parallel_Orbitals& pv,
                          Charge_Mixing& chgmix,
                          const double& scf_ene_thr,
                          int& iter,
diff --git a/source/source_lcao/module_ri/exx_lri_interface.hpp b/source/source_lcao/module_ri/exx_lri_interface.hpp
index f6c0f63c330..f2508b741a6 100644
--- a/source/source_lcao/module_ri/exx_lri_interface.hpp
+++ b/source/source_lcao/module_ri/exx_lri_interface.hpp
@@ -274,16 +274,16 @@ void Exx_LRI_Interface<T, Tdata>::exx_hamilt2rho(elecstate::ElecState& elec, con
 
 template<typename T, typename Tdata>
 void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv,
-		const UnitCell& ucell,
-		hamilt::Hamilt<T>& hamilt,
-		elecstate::ElecState& elec,
-		module_dm::DensityMatrix<T,double>* dm, // mohan add 2025-11-04
-		const Parallel_Orbitals& pv,
-		Charge_Mixing& chgmix,
-		const double& scf_ene_thr,
-		int& iter,
-		const int istep,
-		bool& conv_esolver)
+        const UnitCell& ucell,
+        hamilt::Hamilt<T>& hamilt,
+        elecstate::ElecState& elec,
+        module_dm::DensityMatrix<T,double>* dm, // mohan add 2025-11-04
+        const Parallel_Orbitals& pv,
+        Charge_Mixing& chgmix,
+        const double& scf_ene_thr,
+        int& iter,
+        const int istep,
+        bool& conv_esolver)
 {
     ModuleBase::TITLE("Exx_LRI_Interface","exx_iter_finish");
     if (GlobalC::restart.info_save.save_H && (this->two_level_step > 0 || istep > 0)
diff --git a/source/source_lcao/module_ri/exx_opt_orb.cpp b/source/source_lcao/module_ri/exx_opt_orb.cpp
index 645650134b6..2a1ce87dea8 100644
--- a/source/source_lcao/module_ri/exx_opt_orb.cpp
+++ b/source/source_lcao/module_ri/exx_opt_orb.cpp
@@ -13,410 +13,410 @@
 #include <RI/global/Tensor_Multiply.h>
 
 void Exx_Opt_Orb::generate_matrix(
-	const Exx_Info_Opt_ABFs &info,
-	const K_Vectors &kv,
-	const UnitCell &ucell,
-	const LCAO_Orbitals &orb) const
+    const Exx_Info_Opt_ABFs &info,
+    const K_Vectors &kv,
+    const UnitCell &ucell,
+    const LCAO_Orbitals &orb) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::generate_matrix");
+    ModuleBase::TITLE("Exx_Opt_Orb::generate_matrix");
 
-	auto judge_orbs_empty = [](const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs) -> bool
-	{
-		for(const auto &orb_t : orbs) {
-			for(const auto &orb_tl : orb_t) {
-				if(orb_tl.size()>0) {
-					return false;
-		}}}
-		return true;
-	};
+    auto judge_orbs_empty = [](const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs) -> bool
+    {
+        for(const auto &orb_t : orbs) {
+            for(const auto &orb_tl : orb_t) {
+                if(orb_tl.size()>0) {
+                    return false;
+        }}}
+        return true;
+    };
 
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-		lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, info.kmesh_times );
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(lcaos);
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+        lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, info.kmesh_times );
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(lcaos);
 
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
-		abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell,orb, lcaos, info.kmesh_times, info.pca_threshold );
-	if(!info.files_abfs.empty())
-		{ abfs = Exx_Abfs::IO::construct_abfs( abfs, orb, info.files_abfs, info.kmesh_times ); 	}
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(abfs);
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>
+        abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell,orb, lcaos, info.kmesh_times, info.pca_threshold );
+    if(!info.files_abfs.empty())
+        { abfs = Exx_Abfs::IO::construct_abfs( abfs, orb, info.files_abfs, info.kmesh_times ); 	}
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(abfs);
 
-	std::vector< std::vector< std::vector< Numerical_Orbital_Lm>>>
-		jle = Exx_Abfs::Jle::init_jle(info, info.kmesh_times, ucell , orb);
-	if(!info.files_jles.empty())
-		{ jle = Exx_Abfs::IO::construct_abfs( jle, orb, info.files_jles, info.kmesh_times ); 	}
-	Exx_Abfs::Construct_Orbs::filter_empty_orbs(jle);
+    std::vector< std::vector< std::vector< Numerical_Orbital_Lm>>>
+        jle = Exx_Abfs::Jle::init_jle(info, info.kmesh_times, ucell , orb);
+    if(!info.files_jles.empty())
+        { jle = Exx_Abfs::IO::construct_abfs( jle, orb, info.files_jles, info.kmesh_times ); 	}
+    Exx_Abfs::Construct_Orbs::filter_empty_orbs(jle);
 
-	const ModuleBase::Element_Basis_Index::Range    range_lcaos = ModuleBase::Element_Basis_Index::construct_range( lcaos );
-	const ModuleBase::Element_Basis_Index::IndexLNM index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos );
+    const ModuleBase::Element_Basis_Index::Range    range_lcaos = ModuleBase::Element_Basis_Index::construct_range( lcaos );
+    const ModuleBase::Element_Basis_Index::IndexLNM index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos );
 
-	const ModuleBase::Element_Basis_Index::Range    range_abfs = ModuleBase::Element_Basis_Index::construct_range( abfs );
-	const ModuleBase::Element_Basis_Index::IndexLNM index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs );
+    const ModuleBase::Element_Basis_Index::Range    range_abfs = ModuleBase::Element_Basis_Index::construct_range( abfs );
+    const ModuleBase::Element_Basis_Index::IndexLNM index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs );
 
-	const ModuleBase::Element_Basis_Index::Range    range_jys = ModuleBase::Element_Basis_Index::construct_range( jle );
-	const ModuleBase::Element_Basis_Index::IndexLNM index_jys = ModuleBase::Element_Basis_Index::construct_index( range_jys );
+    const ModuleBase::Element_Basis_Index::Range    range_jys = ModuleBase::Element_Basis_Index::construct_range( jle );
+    const ModuleBase::Element_Basis_Index::IndexLNM index_jys = ModuleBase::Element_Basis_Index::construct_index( range_jys );
 
-	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, abfs, GlobalV::ofs_running);
-	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, jle, GlobalV::ofs_running);
+    Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, abfs, GlobalV::ofs_running);
+    Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, jle, GlobalV::ofs_running);
 
-	const std::map<size_t,std::map<size_t,std::set<double>>> radial_R = get_radial_R(ucell);
+    const std::map<size_t,std::map<size_t,std::set<double>>> radial_R = get_radial_R(ucell);
 
-	// < lcaos lcaos | lcaos lcaos >
-	const auto ms_lcaoslcaos_lcaoslcaos = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> 
-	{
-		if(judge_orbs_empty(lcaos))	{ return {}; }
-		Matrix_Orbs22 m_lcaoslcaos_lcaoslcaos;
-		m_lcaoslcaos_lcaoslcaos.init( lcaos, lcaos, lcaos, lcaos, ucell,orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_lcaoslcaos_lcaoslcaos.init_radial_table(radial_R);
-		#else
-		m_lcaoslcaos_lcaoslcaos.init_radial_table();
-		#endif
-		return m_lcaoslcaos_lcaoslcaos.cal_overlap_matrix_all<double>(ucell,index_lcaos, index_lcaos, index_lcaos, index_lcaos);
-	}();
+    // < lcaos lcaos | lcaos lcaos >
+    const auto ms_lcaoslcaos_lcaoslcaos = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> 
+    {
+        if(judge_orbs_empty(lcaos))	{ return {}; }
+        Matrix_Orbs22 m_lcaoslcaos_lcaoslcaos;
+        m_lcaoslcaos_lcaoslcaos.init( lcaos, lcaos, lcaos, lcaos, ucell,orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_lcaoslcaos_lcaoslcaos.init_radial_table(radial_R);
+        #else
+        m_lcaoslcaos_lcaoslcaos.init_radial_table();
+        #endif
+        return m_lcaoslcaos_lcaoslcaos.cal_overlap_matrix_all<double>(ucell,index_lcaos, index_lcaos, index_lcaos, index_lcaos);
+    }();
 
-	// < lcaos lcaos | jys >
-	const auto ms_lcaoslcaos_jys = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<double>>>>>>
-	{
-		if(judge_orbs_empty(lcaos))	{ return {}; }
-		if(judge_orbs_empty(jle))	{ return {}; }
-		Matrix_Orbs21 m_jyslcaos_lcaos;
-		m_jyslcaos_lcaos.init( jle, lcaos, lcaos, ucell , orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_jyslcaos_lcaos.init_radial_table( radial_R);
-		#else
-		m_jyslcaos_lcaos.init_radial_table();
-		#endif
-		return m_jyslcaos_lcaos.cal_overlap_matrix_all<double>(ucell,index_jys, index_lcaos, index_lcaos );
-	}();
+    // < lcaos lcaos | jys >
+    const auto ms_lcaoslcaos_jys = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<double>>>>>>
+    {
+        if(judge_orbs_empty(lcaos))	{ return {}; }
+        if(judge_orbs_empty(jle))	{ return {}; }
+        Matrix_Orbs21 m_jyslcaos_lcaos;
+        m_jyslcaos_lcaos.init( jle, lcaos, lcaos, ucell , orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_jyslcaos_lcaos.init_radial_table( radial_R);
+        #else
+        m_jyslcaos_lcaos.init_radial_table();
+        #endif
+        return m_jyslcaos_lcaos.cal_overlap_matrix_all<double>(ucell,index_jys, index_lcaos, index_lcaos );
+    }();
 
-	// < jys | jys >
-	const auto ms_jys_jys = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
-	{
-		if(judge_orbs_empty(jle))	{ return {}; }
-		Matrix_Orbs11 m_jys_jys;
-		m_jys_jys.init( jle, jle, ucell,orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_jys_jys.init_radial_table(radial_R);
-		#else
-		m_jys_jys.init_radial_table();
-		#endif
-		return m_jys_jys.cal_overlap_matrix_all<double>(ucell,index_jys, index_jys );
-	}();
+    // < jys | jys >
+    const auto ms_jys_jys = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
+    {
+        if(judge_orbs_empty(jle))	{ return {}; }
+        Matrix_Orbs11 m_jys_jys;
+        m_jys_jys.init( jle, jle, ucell,orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_jys_jys.init_radial_table(radial_R);
+        #else
+        m_jys_jys.init_radial_table();
+        #endif
+        return m_jys_jys.cal_overlap_matrix_all<double>(ucell,index_jys, index_jys );
+    }();
 
-	// < abfs | abfs >
-	const auto ms_abfs_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
-	{
-		if(judge_orbs_empty(abfs))	{ return {}; }
-		Matrix_Orbs11 m_abfs_abfs;
-		m_abfs_abfs.init( abfs, abfs, ucell, orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_abfs_abfs.init_radial_table(radial_R);
-		#else
-		m_abfs_abfs.init_radial_table();
-		#endif
-		return m_abfs_abfs.cal_overlap_matrix_all<double>(ucell,index_abfs, index_abfs );
-	}();
+    // < abfs | abfs >
+    const auto ms_abfs_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
+    {
+        if(judge_orbs_empty(abfs))	{ return {}; }
+        Matrix_Orbs11 m_abfs_abfs;
+        m_abfs_abfs.init( abfs, abfs, ucell, orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_abfs_abfs.init_radial_table(radial_R);
+        #else
+        m_abfs_abfs.init_radial_table();
+        #endif
+        return m_abfs_abfs.cal_overlap_matrix_all<double>(ucell,index_abfs, index_abfs );
+    }();
 
-	// < lcaos lcaos | abfs >
-	const auto ms_lcaoslcaos_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<double>>>>>>
-	{
-		if(judge_orbs_empty(lcaos))	{ return {}; }
-		if(judge_orbs_empty(abfs))	{ return {}; }
-		Matrix_Orbs21 m_abfslcaos_lcaos;
-		m_abfslcaos_lcaos.init( abfs, lcaos, lcaos, ucell , orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_abfslcaos_lcaos.init_radial_table(radial_R);
-		#else
-		m_abfslcaos_lcaos.init_radial_table();
-		#endif
-		return m_abfslcaos_lcaos.cal_overlap_matrix_all<double>(ucell,index_abfs, index_lcaos, index_lcaos );
-	}();
+    // < lcaos lcaos | abfs >
+    const auto ms_lcaoslcaos_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<double>>>>>>
+    {
+        if(judge_orbs_empty(lcaos))	{ return {}; }
+        if(judge_orbs_empty(abfs))	{ return {}; }
+        Matrix_Orbs21 m_abfslcaos_lcaos;
+        m_abfslcaos_lcaos.init( abfs, lcaos, lcaos, ucell , orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_abfslcaos_lcaos.init_radial_table(radial_R);
+        #else
+        m_abfslcaos_lcaos.init_radial_table();
+        #endif
+        return m_abfslcaos_lcaos.cal_overlap_matrix_all<double>(ucell,index_abfs, index_lcaos, index_lcaos );
+    }();
 
-	// < jys | abfs >
-	const auto ms_jys_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
-	{
-		if(judge_orbs_empty(jle))	{ return {}; }
-		if(judge_orbs_empty(abfs))	{ return {}; }
-		Matrix_Orbs11 m_jys_abfs;
-		m_jys_abfs.init( jle, abfs, ucell,orb, info.kmesh_times );
-		#if TEST_EXX_RADIAL>=1
-		m_jys_abfs.init_radial_table(radial_R);
-		#else
-		m_jys_abfs.init_radial_table();
-		#endif
-		return m_jys_abfs.cal_overlap_matrix_all<double>(ucell,index_jys, index_abfs );
-	}();
+    // < jys | abfs >
+    const auto ms_jys_abfs = [&]() -> std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>>
+    {
+        if(judge_orbs_empty(jle))	{ return {}; }
+        if(judge_orbs_empty(abfs))	{ return {}; }
+        Matrix_Orbs11 m_jys_abfs;
+        m_jys_abfs.init( jle, abfs, ucell,orb, info.kmesh_times );
+        #if TEST_EXX_RADIAL>=1
+        m_jys_abfs.init_radial_table(radial_R);
+        #else
+        m_jys_abfs.init_radial_table();
+        #endif
+        return m_jys_abfs.cal_overlap_matrix_all<double>(ucell,index_jys, index_abfs );
+    }();
 
-	for( size_t TA=0; TA!=ucell.ntype; ++TA )
-	{
-		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
-		{
-			for( size_t TB=0; TB!=ucell.ntype; ++TB )
-			{
-				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
-				{
-					if( TA==TB && IA==IB )
-					{
-						const size_t T=TA, I=IA;
-						if(!judge_orbs_empty(abfs))
-						{
-							// < abfs | abfs >.I
-							const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, T,I,T,I );
-							// < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
-							const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
-								ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I) - cal_mul_22(
-									ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
-									ms_abfs_abfs_I,
-									ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I));
-							// < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
-							const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
-								{ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I)[0] - cal_mul_21(
-									ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
-									ms_abfs_abfs_I,
-									{ms_jys_abfs.at(T).at(I).at(T).at(I)})};
-							// < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
-							const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
-								{{ms_jys_jys.at(T).at(I).at(T).at(I) - cal_mul_11(
-									{ms_jys_abfs.at(T).at(I).at(T).at(I)},
-									ms_abfs_abfs_I,
-									{ms_jys_abfs.at(T).at(I).at(T).at(I)})}};
-							print_matrix(
-								info,
-								ucell,
-								kv,
-								jle.at(T).size()-1,
-								{jle.at(T).at(0).size()},
-								PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
-								m_lcaoslcaos_jys_proj,
-								m_jys_jys_proj,
-								m_lcaoslcaos_lcaoslcaos_proj,
-								T, I, T, I,
+    for( size_t TA=0; TA!=ucell.ntype; ++TA )
+    {
+        for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
+        {
+            for( size_t TB=0; TB!=ucell.ntype; ++TB )
+            {
+                for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
+                {
+                    if( TA==TB && IA==IB )
+                    {
+                        const size_t T=TA, I=IA;
+                        if(!judge_orbs_empty(abfs))
+                        {
+                            // < abfs | abfs >.I
+                            const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, T,I,T,I );
+                            // < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
+                            const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
+                                ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I) - cal_mul_22(
+                                    ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
+                                    ms_abfs_abfs_I,
+                                    ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I));
+                            // < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
+                            const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
+                                {ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I)[0] - cal_mul_21(
+                                    ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
+                                    ms_abfs_abfs_I,
+                                    {ms_jys_abfs.at(T).at(I).at(T).at(I)})};
+                            // < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
+                            const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
+                                {{ms_jys_jys.at(T).at(I).at(T).at(I) - cal_mul_11(
+                                    {ms_jys_abfs.at(T).at(I).at(T).at(I)},
+                                    ms_abfs_abfs_I,
+                                    {ms_jys_abfs.at(T).at(I).at(T).at(I)})}};
+                            print_matrix(
+                                info,
+                                ucell,
+                                kv,
+                                jle.at(T).size()-1,
+                                {jle.at(T).at(0).size()},
+                                PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
+                                m_lcaoslcaos_jys_proj,
+                                m_jys_jys_proj,
+                                m_lcaoslcaos_lcaoslcaos_proj,
+                                T, I, T, I,
                                 orb.cutoffs(),
-								range_jys, index_jys );
-						}
-						else
-						{
-							print_matrix(
-								info,
-								ucell,
-								kv,
-								jle.at(T).size()-1,
-								{jle.at(T).at(0).size()},
-								PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
-								ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I),
-								{{ms_jys_jys.at(T).at(I).at(T).at(I)}},
-								ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I),
-								T, I, T, I,
+                                range_jys, index_jys );
+                        }
+                        else
+                        {
+                            print_matrix(
+                                info,
+                                ucell,
+                                kv,
+                                jle.at(T).size()-1,
+                                {jle.at(T).at(0).size()},
+                                PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
+                                ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I),
+                                {{ms_jys_jys.at(T).at(I).at(T).at(I)}},
+                                ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I),
+                                T, I, T, I,
                                 orb.cutoffs(),
-								range_jys, index_jys );
-						}
-					}
-					else
-					{
-						if(!judge_orbs_empty(abfs))
-						{
-							// < abfs | abfs >.I
-							const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, TA,IA,TB,IB );
-							// < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
-							const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
-								ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB) - cal_mul_22(
-									ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
-									ms_abfs_abfs_I,
-									ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB));
-							// < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
-							const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
-								{ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[0] - cal_mul_21(
-									ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
-								 ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[1] - cal_mul_21(
-									ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) })};
-							// < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
-							const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
-								{{ms_jys_jys.at(TA).at(IA).at(TA).at(IA) - cal_mul_11(
-									{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
-								  ms_jys_jys.at(TA).at(IA).at(TB).at(IB) - cal_mul_11(
-									{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) },
-								 {ms_jys_jys.at(TB).at(IB).at(TA).at(IA) - cal_mul_11(
-									{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
-								  ms_jys_jys.at(TB).at(IB).at(TB).at(IB) - cal_mul_11(
-									{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
-									ms_abfs_abfs_I,
-									{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) }};
-							print_matrix(
-								info,
-								ucell,
-								kv,
-								std::max(jle.at(TA).size(), jle.at(TB).size())-1,
-								{jle.at(TA).at(0).size(), jle.at(TB).at(0).size()},
-								PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
-								m_lcaoslcaos_jys_proj,
-								m_jys_jys_proj,
-								m_lcaoslcaos_lcaoslcaos_proj,
-								TA, IA, TB, IB,
+                                range_jys, index_jys );
+                        }
+                    }
+                    else
+                    {
+                        if(!judge_orbs_empty(abfs))
+                        {
+                            // < abfs | abfs >.I
+                            const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, TA,IA,TB,IB );
+                            // < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
+                            const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
+                                ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB) - cal_mul_22(
+                                    ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
+                                    ms_abfs_abfs_I,
+                                    ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB));
+                            // < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
+                            const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
+                                {ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[0] - cal_mul_21(
+                                    ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
+                                 ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[1] - cal_mul_21(
+                                    ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) })};
+                            // < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
+                            const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
+                                {{ms_jys_jys.at(TA).at(IA).at(TA).at(IA) - cal_mul_11(
+                                    { ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
+                                  ms_jys_jys.at(TA).at(IA).at(TB).at(IB) - cal_mul_11(
+                                    { ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) },
+                                 {ms_jys_jys.at(TB).at(IB).at(TA).at(IA) - cal_mul_11(
+                                    { ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
+                                  ms_jys_jys.at(TB).at(IB).at(TB).at(IB) - cal_mul_11(
+                                    { ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
+                                    ms_abfs_abfs_I,
+                                    { ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) }};
+                            print_matrix(
+                                info,
+                                ucell,
+                                kv,
+                                std::max(jle.at(TA).size(), jle.at(TB).size())-1,
+                                {jle.at(TA).at(0).size(), jle.at(TB).at(0).size()},
+                                PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
+                                m_lcaoslcaos_jys_proj,
+                                m_jys_jys_proj,
+                                m_lcaoslcaos_lcaoslcaos_proj,
+                                TA, IA, TB, IB,
                                 orb.cutoffs(),
-								range_jys, index_jys );
-						}
-						else
-						{
-							print_matrix(
-								info,
-								ucell,
-								kv,
-								std::max(jle.at(TA).size(), jle.at(TB).size())-1,
-								{jle.at(TA).at(0).size(), jle.at(TB).at(0).size()},
-								PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
-								ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB),
-								{{ms_jys_jys.at(TA).at(IA).at(TA).at(IA), ms_jys_jys.at(TA).at(IA).at(TB).at(IB)},
-								 {ms_jys_jys.at(TB).at(IB).at(TA).at(IA), ms_jys_jys.at(TB).at(IB).at(TB).at(IB)}},
-								ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB),
-								TA, IA, TB, IB,
+                                range_jys, index_jys );
+                        }
+                        else
+                        {
+                            print_matrix(
+                                info,
+                                ucell,
+                                kv,
+                                std::max(jle.at(TA).size(), jle.at(TB).size())-1,
+                                {jle.at(TA).at(0).size(), jle.at(TB).at(0).size()},
+                                PARAM.globalv.global_out_dir+"/matrix-opt-abfs",
+                                ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB),
+                                {{ms_jys_jys.at(TA).at(IA).at(TA).at(IA), ms_jys_jys.at(TA).at(IA).at(TB).at(IB)},
+                                 {ms_jys_jys.at(TB).at(IB).at(TA).at(IA), ms_jys_jys.at(TB).at(IB).at(TB).at(IB)}},
+                                ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB),
+                                TA, IA, TB, IB,
                                 orb.cutoffs(),
-								range_jys, index_jys );
-						}
-					}
-				}
-			}
-		}
-	}
+                                range_jys, index_jys );
+                        }
+                    }
+                }
+            }
+        }
+    }
 }
 
 // m_left * m_middle * m_right.T
 RI::Tensor<double> Exx_Opt_Orb::cal_mul_22(
-	const std::vector<RI::Tensor<double>> & m_left,
-	const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-	const std::vector<RI::Tensor<double>> & m_right ) const
+    const std::vector<RI::Tensor<double>> & m_left,
+    const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+    const std::vector<RI::Tensor<double>> & m_right ) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_22");
-	RI::Tensor<double> m_mul;
-	for( size_t il=0; il!=m_left.size(); ++il )
-	{
-		for( size_t ir=0; ir!=m_right.size(); ++ir )
-		{
-			// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
-			const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
-			const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0y1_x0x1a_y0y1a(m_lm, m_right[ir]);
-			if(m_mul.empty())
-				{ m_mul = std::move(m_lmr); }
-			else
-				{ m_mul += m_lmr; }
-		}
-	}
-	return m_mul;
+    ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_22");
+    RI::Tensor<double> m_mul;
+    for( size_t il=0; il!=m_left.size(); ++il )
+    {
+        for( size_t ir=0; ir!=m_right.size(); ++ir )
+        {
+            // m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
+            const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
+            const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0y1_x0x1a_y0y1a(m_lm, m_right[ir]);
+            if(m_mul.empty())
+                { m_mul = std::move(m_lmr); }
+            else
+                { m_mul += m_lmr; }
+        }
+    }
+    return m_mul;
 }
 RI::Tensor<double> Exx_Opt_Orb::cal_mul_21(
-	const std::vector<RI::Tensor<double>> & m_left,
-	const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-	const std::vector<RI::Tensor<double>> & m_right ) const
+    const std::vector<RI::Tensor<double>> & m_left,
+    const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+    const std::vector<RI::Tensor<double>> & m_right ) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_21");
-	RI::Tensor<double> m_mul;
-	for( size_t il=0; il!=m_left.size(); ++il )
-	{
-		for( size_t ir=0; ir!=m_right.size(); ++ir )
-		{
-			// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
-			const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
-			const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0_x0x1a_y0a(m_lm, m_right[ir]);
-			if(m_mul.empty())
-				{ m_mul = std::move(m_lmr); }
-			else
-				{ m_mul += m_lmr; }
-		}
-	}
-	return m_mul;
+    ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_21");
+    RI::Tensor<double> m_mul;
+    for( size_t il=0; il!=m_left.size(); ++il )
+    {
+        for( size_t ir=0; ir!=m_right.size(); ++ir )
+        {
+            // m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
+            const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
+            const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0_x0x1a_y0a(m_lm, m_right[ir]);
+            if(m_mul.empty())
+                { m_mul = std::move(m_lmr); }
+            else
+                { m_mul += m_lmr; }
+        }
+    }
+    return m_mul;
 }
 RI::Tensor<double> Exx_Opt_Orb::cal_mul_12(
-	const std::vector<RI::Tensor<double>> & m_left,
-	const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-	const std::vector<RI::Tensor<double>> & m_right ) const
+    const std::vector<RI::Tensor<double>> & m_left,
+    const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+    const std::vector<RI::Tensor<double>> & m_right ) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_12");
-	RI::Tensor<double> m_mul;
-	for( size_t il=0; il!=m_left.size(); ++il )
-	{
-		for( size_t ir=0; ir!=m_right.size(); ++ir )
-		{
-			// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
-			const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
-			const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0y1_x0a_y0y1a(m_lm, m_right[ir]);
-			if(m_mul.empty())
-				{ m_mul = std::move(m_lmr); }
-			else
-				{ m_mul += m_lmr; }
-		}
-	}
-	return m_mul;
+    ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_12");
+    RI::Tensor<double> m_mul;
+    for( size_t il=0; il!=m_left.size(); ++il )
+    {
+        for( size_t ir=0; ir!=m_right.size(); ++ir )
+        {
+            // m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
+            const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
+            const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0y1_x0a_y0y1a(m_lm, m_right[ir]);
+            if(m_mul.empty())
+                { m_mul = std::move(m_lmr); }
+            else
+                { m_mul += m_lmr; }
+        }
+    }
+    return m_mul;
 }
 RI::Tensor<double> Exx_Opt_Orb::cal_mul_11(
-	const std::vector<RI::Tensor<double>> & m_left,
-	const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-	const std::vector<RI::Tensor<double>> & m_right ) const
+    const std::vector<RI::Tensor<double>> & m_left,
+    const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+    const std::vector<RI::Tensor<double>> & m_right ) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_11");
-	RI::Tensor<double> m_mul;
-	for( size_t il=0; il!=m_left.size(); ++il )
-	{
-		for( size_t ir=0; ir!=m_right.size(); ++ir )
-		{
-			// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
-			const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
-			const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0_x0a_y0a(m_lm, m_right[ir]);
-			if(m_mul.empty())
-				{ m_mul = std::move(m_lmr); }
-			else
-				{ m_mul += m_lmr; }
-		}
-	}
-	return m_mul;
+    ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_11");
+    RI::Tensor<double> m_mul;
+    for( size_t il=0; il!=m_left.size(); ++il )
+    {
+        for( size_t ir=0; ir!=m_right.size(); ++ir )
+        {
+            // m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
+            const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
+            const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0_x0a_y0a(m_lm, m_right[ir]);
+            if(m_mul.empty())
+                { m_mul = std::move(m_lmr); }
+            else
+                { m_mul += m_lmr; }
+        }
+    }
+    return m_mul;
 }
 
 std::vector<std::vector<RI::Tensor<double>>> Exx_Opt_Orb::cal_I(
-	const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms,
-	const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const
+    const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms,
+    const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::cal_I");
+    ModuleBase::TITLE("Exx_Opt_Orb::cal_I");
 
-	if( TA==TB && IA==IB )
-	{
-		return {{LRI_CV_Tools::cal_I(RI::Tensor<double>(ms.at(TA).at(IA).at(TA).at(IA)))}};
-	}
-	else
-	{
-		std::vector<std::vector<RI::Tensor<double>>> m_in
-			{{ ms.at(TA).at(IA).at(TA).at(IA),
-			   ms.at(TA).at(IA).at(TB).at(IB) },
-			 { ms.at(TB).at(IB).at(TA).at(IA),
-			   ms.at(TB).at(IB).at(TB).at(IB) }};
-		return LRI_CV_Tools::cal_I(m_in);
-	}
+    if( TA==TB && IA==IB )
+    {
+        return {{LRI_CV_Tools::cal_I(RI::Tensor<double>(ms.at(TA).at(IA).at(TA).at(IA)))}};
+    }
+    else
+    {
+        std::vector<std::vector<RI::Tensor<double>>> m_in
+            {{ ms.at(TA).at(IA).at(TA).at(IA),
+               ms.at(TA).at(IA).at(TB).at(IB) },
+             { ms.at(TB).at(IB).at(TA).at(IA),
+               ms.at(TB).at(IB).at(TB).at(IB) }};
+        return LRI_CV_Tools::cal_I(m_in);
+    }
 }
 
 std::map<size_t,std::map<size_t,std::set<double>>> Exx_Opt_Orb::get_radial_R(const UnitCell& ucell) const
 {
-	ModuleBase::TITLE("Exx_Opt_Orb::get_radial_R");
-	std::map<size_t,std::map<size_t,std::set<double>>> radial_R;
-	for( size_t TA=0; TA!=ucell.ntype; ++TA ) {
-		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA ) {
-			for( size_t TB=0; TB!=ucell.ntype; ++TB ) {
-				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
-				{
-					const ModuleBase::Vector3<double> &tauA = ucell.atoms[TA].tau[IA];
-					const ModuleBase::Vector3<double> &tauB = ucell.atoms[TB].tau[IB];
-					const double delta_R = (-tauA+tauB).norm();
-					radial_R[TA][TB].insert( delta_R );
-					radial_R[TB][TA].insert( delta_R );
-				}
-			}
-		}
-	}
-	return radial_R;
+    ModuleBase::TITLE("Exx_Opt_Orb::get_radial_R");
+    std::map<size_t,std::map<size_t,std::set<double>>> radial_R;
+    for( size_t TA=0; TA!=ucell.ntype; ++TA ) {
+        for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA ) {
+            for( size_t TB=0; TB!=ucell.ntype; ++TB ) {
+                for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
+                {
+                    const ModuleBase::Vector3<double> &tauA = ucell.atoms[TA].tau[IA];
+                    const ModuleBase::Vector3<double> &tauB = ucell.atoms[TB].tau[IB];
+                    const double delta_R = (-tauA+tauB).norm();
+                    radial_R[TA][TB].insert( delta_R );
+                    radial_R[TB][TA].insert( delta_R );
+                }
+            }
+        }
+    }
+    return radial_R;
 }
diff --git a/source/source_lcao/module_ri/exx_opt_orb.h b/source/source_lcao/module_ri/exx_opt_orb.h
index 418db018fa7..d6070720911 100644
--- a/source/source_lcao/module_ri/exx_opt_orb.h
+++ b/source/source_lcao/module_ri/exx_opt_orb.h
@@ -14,45 +14,45 @@
 class Exx_Opt_Orb
 {
 public:
-	void generate_matrix(
-		const Exx_Info_Opt_ABFs &info,
-		const K_Vectors &kv,
-		const UnitCell &ucell,
-		const LCAO_Orbitals &orb) const;
+    void generate_matrix(
+        const Exx_Info_Opt_ABFs &info,
+        const K_Vectors &kv,
+        const UnitCell &ucell,
+        const LCAO_Orbitals &orb) const;
 private:
-	std::vector<std::vector<RI::Tensor<double>>> cal_I( 
-		const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms, 
-		const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const;
-	RI::Tensor<double> cal_mul_22(
-		const std::vector<RI::Tensor<double>> & m_left,
-		const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-		const std::vector<RI::Tensor<double>> & m_right ) const;
-	RI::Tensor<double> cal_mul_21(
-		const std::vector<RI::Tensor<double>> & m_left,
-		const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-		const std::vector<RI::Tensor<double>> & m_right ) const;
-	RI::Tensor<double> cal_mul_12(
-		const std::vector<RI::Tensor<double>> & m_left,
-		const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-		const std::vector<RI::Tensor<double>> & m_right ) const;
-	RI::Tensor<double> cal_mul_11(
-		const std::vector<RI::Tensor<double>> & m_left,
-		const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
-		const std::vector<RI::Tensor<double>> & m_right ) const;
-	void print_matrix(
-		const Exx_Info_Opt_ABFs &info,
-		const UnitCell& ucell,
-		const K_Vectors &kv,
-		const int Lmax,
-		const std::vector<std::size_t> &ecut_number,
-		const std::string& file_name,
-		const std::vector<RI::Tensor<double>> &matrix_Q, 
-		const std::vector<std::vector<RI::Tensor<double>>> &matrix_S,
-		const RI::Tensor<double> &matrix_V,
-		const size_t TA, const size_t IA, const size_t TB, const size_t IB,
-		const std::vector<double>& orb_cutoff,
-		const ModuleBase::Element_Basis_Index::Range &range_jles, 
-		const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const;
-	std::map<size_t,std::map<size_t,std::set<double>>> get_radial_R(const UnitCell& ucell) const;
+    std::vector<std::vector<RI::Tensor<double>>> cal_I( 
+        const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms, 
+        const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const;
+    RI::Tensor<double> cal_mul_22(
+        const std::vector<RI::Tensor<double>> & m_left,
+        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+        const std::vector<RI::Tensor<double>> & m_right ) const;
+    RI::Tensor<double> cal_mul_21(
+        const std::vector<RI::Tensor<double>> & m_left,
+        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+        const std::vector<RI::Tensor<double>> & m_right ) const;
+    RI::Tensor<double> cal_mul_12(
+        const std::vector<RI::Tensor<double>> & m_left,
+        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+        const std::vector<RI::Tensor<double>> & m_right ) const;
+    RI::Tensor<double> cal_mul_11(
+        const std::vector<RI::Tensor<double>> & m_left,
+        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
+        const std::vector<RI::Tensor<double>> & m_right ) const;
+    void print_matrix(
+        const Exx_Info_Opt_ABFs &info,
+        const UnitCell& ucell,
+        const K_Vectors &kv,
+        const int Lmax,
+        const std::vector<std::size_t> &ecut_number,
+        const std::string& file_name,
+        const std::vector<RI::Tensor<double>> &matrix_Q, 
+        const std::vector<std::vector<RI::Tensor<double>>> &matrix_S,
+        const RI::Tensor<double> &matrix_V,
+        const size_t TA, const size_t IA, const size_t TB, const size_t IB,
+        const std::vector<double>& orb_cutoff,
+        const ModuleBase::Element_Basis_Index::Range &range_jles, 
+        const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const;
+    std::map<size_t,std::map<size_t,std::set<double>>> get_radial_R(const UnitCell& ucell) const;
 };
 #endif
diff --git a/source/source_lcao/module_ri/exx_opt_orb_print.cpp b/source/source_lcao/module_ri/exx_opt_orb_print.cpp
index d974faf892e..6d76c46fb8c 100644
--- a/source/source_lcao/module_ri/exx_opt_orb_print.cpp
+++ b/source/source_lcao/module_ri/exx_opt_orb_print.cpp
@@ -4,207 +4,207 @@
 #include <iomanip>
 
 void Exx_Opt_Orb::print_matrix(
-	const Exx_Info_Opt_ABFs &info,
-	const UnitCell& ucell,
-	const K_Vectors &kv,
-	const int Lmax,
-	const std::vector<std::size_t> &ecut_number,
-	const std::string &file_name,
-	const std::vector<RI::Tensor<double>> &matrix_Q, 
-	const std::vector<std::vector<RI::Tensor<double>>> &matrix_S,
-	const RI::Tensor<double> &matrix_V,
-	const std::size_t TA, const std::size_t IA, const std::size_t TB, const std::size_t IB,
-	const std::vector<double>& orb_cutoff,
-	const ModuleBase::Element_Basis_Index::Range &range_jles, 
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const
+    const Exx_Info_Opt_ABFs &info,
+    const UnitCell& ucell,
+    const K_Vectors &kv,
+    const int Lmax,
+    const std::vector<std::size_t> &ecut_number,
+    const std::string &file_name,
+    const std::vector<RI::Tensor<double>> &matrix_Q, 
+    const std::vector<std::vector<RI::Tensor<double>>> &matrix_S,
+    const RI::Tensor<double> &matrix_V,
+    const std::size_t TA, const std::size_t IA, const std::size_t TB, const std::size_t IB,
+    const std::vector<double>& orb_cutoff,
+    const ModuleBase::Element_Basis_Index::Range &range_jles, 
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const
 {
-	auto print_header = [&]( std::ofstream &ofs )
-	{
-		ofs << ucell.lat0 << std::endl;
+    auto print_header = [&]( std::ofstream &ofs )
+    {
+        ofs << ucell.lat0 << std::endl;
 
-		ofs << ucell.latvec.e11 << " " << ucell.latvec.e12 << " " << ucell.latvec.e13 << std::endl;
-		ofs << ucell.latvec.e21 << " " << ucell.latvec.e22 << " " << ucell.latvec.e23 << std::endl;
-		ofs << ucell.latvec.e31 << " " << ucell.latvec.e32 << " " << ucell.latvec.e33 << std::endl;
-		
-		if( TA==TB )
-		{
-			ofs << 1 << " ntype" << std::endl;
-			ofs << ucell.atoms[TA].label << " label" << std::endl;
-			if( IA==IB )
-			{
-				ofs << 1 << " na" << std::endl;
-				ofs << ucell.atoms[TA].tau[IA].x << " " 
-					<< ucell.atoms[TA].tau[IA].y << " " 
-					<< ucell.atoms[TA].tau[IA].z << std::endl;
-			}
-			else
-			{
-				ofs << 2 << " na" << std::endl;
-				ofs << ucell.atoms[TA].tau[IA].x << " " 
-					<< ucell.atoms[TA].tau[IA].y << " "
-					<< ucell.atoms[TA].tau[IA].z << std::endl;
-				ofs << ucell.atoms[TB].tau[IB].x << " " 
-					<< ucell.atoms[TB].tau[IB].y << " " 
-					<< ucell.atoms[TB].tau[IB].z << std::endl;
-			}
-		}
-		else
-		{
-			ofs << 2 << " ntype" << std::endl;
-			ofs << ucell.atoms[TA].label << " label" << std::endl;
-			ofs << 1 << " na" << std::endl;
-			ofs << ucell.atoms[TA].tau[IA].x << " " 
-				<< ucell.atoms[TA].tau[IA].y << " " 
-				<< ucell.atoms[TA].tau[IA].z << std::endl;
-			ofs << ucell.atoms[TB].label << " label" << std::endl;
-			ofs << 1 << " na" << std::endl;
-			ofs << ucell.atoms[TB].tau[IB].x << " " 
-				<< ucell.atoms[TB].tau[IB].y << " " 
-				<< ucell.atoms[TB].tau[IB].z << std::endl;
-		}
-		
-		ofs << info.ecut_exx << " ecutwfc" << std::endl;
+        ofs << ucell.latvec.e11 << " " << ucell.latvec.e12 << " " << ucell.latvec.e13 << std::endl;
+        ofs << ucell.latvec.e21 << " " << ucell.latvec.e22 << " " << ucell.latvec.e23 << std::endl;
+        ofs << ucell.latvec.e31 << " " << ucell.latvec.e32 << " " << ucell.latvec.e33 << std::endl;
+        
+        if( TA==TB )
+        {
+            ofs << 1 << " ntype" << std::endl;
+            ofs << ucell.atoms[TA].label << " label" << std::endl;
+            if( IA==IB )
+            {
+                ofs << 1 << " na" << std::endl;
+                ofs << ucell.atoms[TA].tau[IA].x << " " 
+                    << ucell.atoms[TA].tau[IA].y << " " 
+                    << ucell.atoms[TA].tau[IA].z << std::endl;
+            }
+            else
+            {
+                ofs << 2 << " na" << std::endl;
+                ofs << ucell.atoms[TA].tau[IA].x << " " 
+                    << ucell.atoms[TA].tau[IA].y << " "
+                    << ucell.atoms[TA].tau[IA].z << std::endl;
+                ofs << ucell.atoms[TB].tau[IB].x << " " 
+                    << ucell.atoms[TB].tau[IB].y << " " 
+                    << ucell.atoms[TB].tau[IB].z << std::endl;
+            }
+        }
+        else
+        {
+            ofs << 2 << " ntype" << std::endl;
+            ofs << ucell.atoms[TA].label << " label" << std::endl;
+            ofs << 1 << " na" << std::endl;
+            ofs << ucell.atoms[TA].tau[IA].x << " " 
+                << ucell.atoms[TA].tau[IA].y << " " 
+                << ucell.atoms[TA].tau[IA].z << std::endl;
+            ofs << ucell.atoms[TB].label << " label" << std::endl;
+            ofs << 1 << " na" << std::endl;
+            ofs << ucell.atoms[TB].tau[IB].x << " " 
+                << ucell.atoms[TB].tau[IB].y << " " 
+                << ucell.atoms[TB].tau[IB].z << std::endl;
+        }
+        
+        ofs << info.ecut_exx << " ecutwfc" << std::endl;
 
-		// this parameter determine the total number of jlq.
-		ofs << info.ecut_exx << " ecutwfc_jlq" << std::endl;
+        // this parameter determine the total number of jlq.
+        ofs << info.ecut_exx << " ecutwfc_jlq" << std::endl;
 
-		if(TA==TB)
-			{ ofs << orb_cutoff[TA] << " rcut_Jlq" << std::endl; }
-		else
-			{ ofs << orb_cutoff[TA] << " " << orb_cutoff[TB] << " rcut_Jlq" << std::endl; }
+        if(TA==TB)
+            { ofs << orb_cutoff[TA] << " rcut_Jlq" << std::endl; }
+        else
+            { ofs << orb_cutoff[TA] << " " << orb_cutoff[TB] << " rcut_Jlq" << std::endl; }
 
-		ofs << 0 << " smooth" << std::endl;
-		ofs << 0 << " smearing_sigma" << std::endl;
+        ofs << 0 << " smooth" << std::endl;
+        ofs << 0 << " smearing_sigma" << std::endl;
 
-		ofs << info.tolerence << " tolerence" << std::endl;
+        ofs << info.tolerence << " tolerence" << std::endl;
 
-		ofs << Lmax << " lmax" << std::endl;
+        ofs << Lmax << " lmax" << std::endl;
 
-		ofs << kv.get_nkstot() << " nks" << std::endl;
-		assert( matrix_V.shape[0]*matrix_V.shape[1] == matrix_V.shape[2]*matrix_V.shape[3] );
-		ofs	<< matrix_V.shape[0]*matrix_V.shape[1] << " nbands" << std::endl;
-		
-		auto cal_sum_M = [&range_jles](std::size_t T) -> std::size_t
-		{
-			std::size_t sum_M = 0;
-			for( std::size_t L = 0; L!=range_jles[T].size(); ++L )
-				{ sum_M += range_jles[T][L].M; }
-			return sum_M;
-		};
-		const std::size_t nwfc = (TA==TB && IA==IB) ? cal_sum_M(TA) : cal_sum_M(TA)+cal_sum_M(TB);
-		ofs	<< nwfc << " nwfc" << std::endl;
-		
-		for(const std::size_t ne : ecut_number)
-			{ ofs << ne << " "; }
-		ofs << "ne" << std::endl;
-		
-		ofs << "<WEIGHT_OF_KPOINTS>" << std::endl;
-		for( int ik=0; ik!=kv.get_nkstot(); ++ik )		
-		{
-			ofs << kv.kvec_c[ik].x << " " << kv.kvec_c[ik].y << " " << kv.kvec_c[ik].z;
-			ofs << " " << kv.wk[ik] * 0.5 << std::endl;
-		}
-		ofs << "</WEIGHT_OF_KPOINTS>" << std::endl;
+        ofs << kv.get_nkstot() << " nks" << std::endl;
+        assert( matrix_V.shape[0]*matrix_V.shape[1] == matrix_V.shape[2]*matrix_V.shape[3] );
+        ofs	<< matrix_V.shape[0]*matrix_V.shape[1] << " nbands" << std::endl;
+        
+        auto cal_sum_M = [&range_jles](std::size_t T) -> std::size_t
+        {
+            std::size_t sum_M = 0;
+            for( std::size_t L = 0; L!=range_jles[T].size(); ++L )
+                { sum_M += range_jles[T][L].M; }
+            return sum_M;
+        };
+        const std::size_t nwfc = (TA==TB && IA==IB) ? cal_sum_M(TA) : cal_sum_M(TA)+cal_sum_M(TB);
+        ofs	<< nwfc << " nwfc" << std::endl;
+        
+        for(const std::size_t ne : ecut_number)
+            { ofs << ne << " "; }
+        ofs << "ne" << std::endl;
+        
+        ofs << "<WEIGHT_OF_KPOINTS>" << std::endl;
+        for( int ik=0; ik!=kv.get_nkstot(); ++ik )		
+        {
+            ofs << kv.kvec_c[ik].x << " " << kv.kvec_c[ik].y << " " << kv.kvec_c[ik].z;
+            ofs << " " << kv.wk[ik] * 0.5 << std::endl;
+        }
+        ofs << "</WEIGHT_OF_KPOINTS>" << std::endl;
 
-		ofs << std::endl;
-	};
-	
-	
-	auto print_Q = [&]( std::ofstream &ofs )
-	{
-		//---------------------
-		//  < Psi | jY >
-		//---------------------
-		ofs<< "<OVERLAP_Q>" << std::endl;		
-		for( std::size_t iw0=0; iw0!=matrix_V.shape[0]; ++iw0 )
-		{
-			for( std::size_t iw1=0; iw1!=matrix_V.shape[1]; ++iw1 )
-			{
-				for( std::size_t iat=0; iat!=matrix_Q.size(); ++iat )
-				{
-					const std::size_t it = (iat==0) ? TA : TB;
-					for( std::size_t il=0; il!=range_jles[it].size(); ++il )
-					{
-						for( std::size_t im=0; im!=range_jles[it][il].M; ++im )
-						{
-							for( std::size_t iq=0; iq!=range_jles[it][il].N; ++iq )
-							{
-								ofs<<matrix_Q[iat]( iw0, iw1, index_jles[it][il][iq][im] )<<"\t"<<0<<std::endl;
-							}
-						}
-					}
-				}
-			}
-		}		
-		ofs<< "</OVERLAP_Q>" << std::endl << std::endl;
-	};
-	
-	
-	auto print_S = [&]( std::ofstream &ofs, const double scale=1 )
-	{
-		//---------------------
-		//  < jY | jY >
-		//---------------------
-		ofs<< "<OVERLAP_Sq>" <<std::endl;
-		for( std::size_t iat1=0; iat1!=matrix_S.size(); ++iat1 )
-		{
-			const std::size_t it1 = (iat1==0) ? TA : TB;
-			for( std::size_t il1=0; il1!=range_jles[it1].size(); ++il1 )
-			{
-				for( std::size_t im1=0; im1!=range_jles[it1][il1].M; ++im1 )
-				{
-					for( std::size_t iat2=0; iat2!=matrix_S[iat1].size(); ++iat2 )
-					{
-						const std::size_t it2 = (iat2==0) ? TA : TB;
-						for( std::size_t il2=0; il2!=range_jles[it2].size(); ++il2 )
-						{
-							for( std::size_t im2=0; im2!=range_jles[it2][il2].M; ++im2 )
-							{
-								for( std::size_t iq1=0; iq1!=range_jles[it1][il1].N; ++iq1 )
-								{
-									for( std::size_t iq2=0; iq2!=range_jles[it2][il2].N; ++iq2 )
-									{
-										ofs<<matrix_S[iat1][iat2]( index_jles[it1][il1][iq1][im1], index_jles[it2][il2][iq2][im2] )*scale<<"\t"<<0<<std::endl;
-									}
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-		ofs<< "</OVERLAP_Sq>" << std::endl << std::endl;
-	};
-	
-	
-	auto print_V = [&]( std::ofstream &ofs, const double scale=1 )
-	{
-		//---------------------
-		//  < Psi | Psi >
-		//---------------------	
-		ofs << "<OVERLAP_V>" << std::endl;
-		for( std::size_t iw0=0; iw0!=matrix_V.shape[0]; ++iw0 )
-		{
-			for( std::size_t iw1=0; iw1!=matrix_V.shape[1]; ++iw1 )
-			{
-				for( std::size_t iw2=0; iw2!=matrix_V.shape[2]; ++iw2 )
-				{
-					for( std::size_t iw3=0; iw3!=matrix_V.shape[3]; ++iw3 )
-					{
-						ofs<<matrix_V(iw0,iw1,iw2,iw3)*scale<<"\t";
-					}
-				}
-				ofs<<std::endl;
-			}
-		}
-		ofs << "</OVERLAP_V>" << std::endl << std::endl;
-	};
-	
-	ModuleBase::TITLE("Exx_Opt_Orb","print_matrix");
-	std::ofstream ofs(file_name+"_"+std::to_string(TA)+"_"+std::to_string(IA)+"_"+std::to_string(TB)+"_"+std::to_string(IB));
-	print_header(ofs);
-	ofs<<std::setprecision(15);
-	print_Q(ofs);
-	print_S(ofs);
-	print_V(ofs);
+        ofs << std::endl;
+    };
+    
+    
+    auto print_Q = [&]( std::ofstream &ofs )
+    {
+        //---------------------
+        //  < Psi | jY >
+        //---------------------
+        ofs<< "<OVERLAP_Q>" << std::endl;		
+        for( std::size_t iw0=0; iw0!=matrix_V.shape[0]; ++iw0 )
+        {
+            for( std::size_t iw1=0; iw1!=matrix_V.shape[1]; ++iw1 )
+            {
+                for( std::size_t iat=0; iat!=matrix_Q.size(); ++iat )
+                {
+                    const std::size_t it = (iat==0) ? TA : TB;
+                    for( std::size_t il=0; il!=range_jles[it].size(); ++il )
+                    {
+                        for( std::size_t im=0; im!=range_jles[it][il].M; ++im )
+                        {
+                            for( std::size_t iq=0; iq!=range_jles[it][il].N; ++iq )
+                            {
+                                ofs<<matrix_Q[iat]( iw0, iw1, index_jles[it][il][iq][im] )<<"\t"<<0<<std::endl;
+                            }
+                        }
+                    }
+                }
+            }
+        }		
+        ofs<< "</OVERLAP_Q>" << std::endl << std::endl;
+    };
+    
+    
+    auto print_S = [&]( std::ofstream &ofs, const double scale=1 )
+    {
+        //---------------------
+        //  < jY | jY >
+        //---------------------
+        ofs<< "<OVERLAP_Sq>" <<std::endl;
+        for( std::size_t iat1=0; iat1!=matrix_S.size(); ++iat1 )
+        {
+            const std::size_t it1 = (iat1==0) ? TA : TB;
+            for( std::size_t il1=0; il1!=range_jles[it1].size(); ++il1 )
+            {
+                for( std::size_t im1=0; im1!=range_jles[it1][il1].M; ++im1 )
+                {
+                    for( std::size_t iat2=0; iat2!=matrix_S[iat1].size(); ++iat2 )
+                    {
+                        const std::size_t it2 = (iat2==0) ? TA : TB;
+                        for( std::size_t il2=0; il2!=range_jles[it2].size(); ++il2 )
+                        {
+                            for( std::size_t im2=0; im2!=range_jles[it2][il2].M; ++im2 )
+                            {
+                                for( std::size_t iq1=0; iq1!=range_jles[it1][il1].N; ++iq1 )
+                                {
+                                    for( std::size_t iq2=0; iq2!=range_jles[it2][il2].N; ++iq2 )
+                                    {
+                                        ofs<<matrix_S[iat1][iat2]( index_jles[it1][il1][iq1][im1], index_jles[it2][il2][iq2][im2] )*scale<<"\t"<<0<<std::endl;
+                                    }
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+        ofs<< "</OVERLAP_Sq>" << std::endl << std::endl;
+    };
+    
+    
+    auto print_V = [&]( std::ofstream &ofs, const double scale=1 )
+    {
+        //---------------------
+        //  < Psi | Psi >
+        //---------------------	
+        ofs << "<OVERLAP_V>" << std::endl;
+        for( std::size_t iw0=0; iw0!=matrix_V.shape[0]; ++iw0 )
+        {
+            for( std::size_t iw1=0; iw1!=matrix_V.shape[1]; ++iw1 )
+            {
+                for( std::size_t iw2=0; iw2!=matrix_V.shape[2]; ++iw2 )
+                {
+                    for( std::size_t iw3=0; iw3!=matrix_V.shape[3]; ++iw3 )
+                    {
+                        ofs<<matrix_V(iw0,iw1,iw2,iw3)*scale<<"\t";
+                    }
+                }
+                ofs<<std::endl;
+            }
+        }
+        ofs << "</OVERLAP_V>" << std::endl << std::endl;
+    };
+    
+    ModuleBase::TITLE("Exx_Opt_Orb","print_matrix");
+    std::ofstream ofs(file_name+"_"+std::to_string(TA)+"_"+std::to_string(IA)+"_"+std::to_string(TB)+"_"+std::to_string(IB));
+    print_header(ofs);
+    ofs<<std::setprecision(15);
+    print_Q(ofs);
+    print_S(ofs);
+    print_V(ofs);
 }
diff --git a/source/source_lcao/module_ri/lri_cv.h b/source/source_lcao/module_ri/lri_cv.h
index c78839bdac4..12359d3b5e3 100644
--- a/source/source_lcao/module_ri/lri_cv.h
+++ b/source/source_lcao/module_ri/lri_cv.h
@@ -25,83 +25,83 @@ template<typename Tdata>
 class LRI_CV
 {
 private:
-	using TA = int;
-	using TC = std::array<int,3>;
-	using TAC = std::pair<TA,TC>;
-	using Tdata_real = RI::Global_Func::To_Real_t<Tdata>;
+    using TA = int;
+    using TC = std::array<int,3>;
+    using TAC = std::pair<TA,TC>;
+    using Tdata_real = RI::Global_Func::To_Real_t<Tdata>;
 
 public:
-	LRI_CV();
-	~LRI_CV();
+    LRI_CV();
+    ~LRI_CV();
 
-	void set_info_ri(const Exx_Info_RI* p) { p_info_ri = p; }
+    void set_info_ri(const Exx_Info_RI* p) { p_info_ri = p; }
 
-	void set_orbitals(
-		const UnitCell &ucell,
+    void set_orbitals(
+        const UnitCell &ucell,
         const LCAO_Orbitals& orb,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
-		const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
-		const double &kmesh_times,
-		std::shared_ptr<ORB_gaunt_table> MGT,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
+        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
+        const double &kmesh_times,
+        std::shared_ptr<ORB_gaunt_table> MGT,
         const bool& init_C);
-	inline std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
-	cal_Vs(
-		const UnitCell &ucell,
-		const std::vector<TA> &list_A0,
-		const std::vector<TAC> &list_A1,
-		const std::map<std::string,bool> &flags);						// "writable_Vws"
-	inline std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>
-	cal_dVs(
-		const UnitCell &ucell,
-		const std::vector<TA> &list_A0,
-		const std::vector<TAC> &list_A1,
-		const std::map<std::string,bool> &flags);						// "writable_dVws"
-	std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
+    inline std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
+    cal_Vs(
+        const UnitCell &ucell,
+        const std::vector<TA> &list_A0,
+        const std::vector<TAC> &list_A1,
+        const std::map<std::string,bool> &flags);						// "writable_Vws"
+    inline std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>
+    cal_dVs(
+        const UnitCell &ucell,
+        const std::vector<TA> &list_A0,
+        const std::vector<TAC> &list_A1,
+        const std::map<std::string,bool> &flags);						// "writable_dVws"
+    std::pair<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
               std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
-	cal_Cs_dCs(
-		const UnitCell &ucell,
-		const std::vector<TA> &list_A0,
-		const std::vector<TAC> &list_A1,
-		const std::map<std::string,bool> &flags);						// "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
+    cal_Cs_dCs(
+        const UnitCell &ucell,
+        const std::vector<TA> &list_A0,
+        const std::vector<TAC> &list_A1,
+        const std::map<std::string,bool> &flags);						// "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
 
-	size_t get_index_abfs_size(const size_t &iat){return this->index_abfs[iat].count_size; }
+    size_t get_index_abfs_size(const size_t &iat){return this->index_abfs[iat].count_size; }
 
 private:
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
-	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
-	ModuleBase::Element_Basis_Index::IndexLNM index_lcaos;
-	ModuleBase::Element_Basis_Index::IndexLNM index_abfs;
-	std::vector<double> lcaos_rcut;
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;
+    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_ccp;
+    ModuleBase::Element_Basis_Index::IndexLNM index_lcaos;
+    ModuleBase::Element_Basis_Index::IndexLNM index_abfs;
+    std::vector<double> lcaos_rcut;
     std::vector<double> abfs_ccp_rcut;
-	const Exx_Info_RI* p_info_ri = nullptr;
+    const Exx_Info_RI* p_info_ri = nullptr;
 
 public:
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Vws;
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Cws;
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dVws;
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dCws;
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Vws;
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Cws;
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dVws;
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3>>>> dCws;
 private:
-	pthread_rwlock_t rwlock_Vw;
-	pthread_rwlock_t rwlock_Cw;
-	pthread_rwlock_t rwlock_dVw;
-	pthread_rwlock_t rwlock_dCw;
-
-	Matrix_Orbs11 m_abfs_abfs;
-	Matrix_Orbs21 m_abfslcaos_lcaos;
-
-	template<typename Tresult>
-	using T_func_DPcal_data = std::function<Tresult(
-		const int it0,
-		const int it1,
-		const Abfs::Vector3_Order<double> &R,
-		const std::map<std::string,bool> &flags)>;
-	using T_func_cal_Rcut = std::function<double(const int it0, const int it1)>;
-	template<typename Tresult>
-	std::map<TA,std::map<TAC,Tresult>>
-	cal_datas(
-		const UnitCell &ucell,
+    pthread_rwlock_t rwlock_Vw;
+    pthread_rwlock_t rwlock_Cw;
+    pthread_rwlock_t rwlock_dVw;
+    pthread_rwlock_t rwlock_dCw;
+
+    Matrix_Orbs11 m_abfs_abfs;
+    Matrix_Orbs21 m_abfslcaos_lcaos;
+
+    template<typename Tresult>
+    using T_func_DPcal_data = std::function<Tresult(
+        const int it0,
+        const int it1,
+        const Abfs::Vector3_Order<double> &R,
+        const std::map<std::string,bool> &flags)>;
+    using T_func_cal_Rcut = std::function<double(const int it0, const int it1)>;
+    template<typename Tresult>
+    std::map<TA,std::map<TAC,Tresult>>
+    cal_datas(
+        const UnitCell &ucell,
         const std::vector<TA>& list_A0,
         const std::vector<TAC>& list_A1,
         const std::map<std::string, bool>& flags,
@@ -111,34 +111,34 @@ class LRI_CV
     inline double cal_V_Rcut(const int it0, const int it1);
     inline double cal_C_Rcut(const int it0, const int it1);
 
-	inline RI::Tensor<Tdata>
-	DPcal_V(
-		const int it0,
-		const int it1,
-		const Abfs::Vector3_Order<double> &R,
-		const std::map<std::string,bool> &flags);						// "writable_Vws"
-	inline std::array<RI::Tensor<Tdata>,3>
-	DPcal_dV(
-		const int it0,
-		const int it1,
-		const Abfs::Vector3_Order<double> &R,
-		const std::map<std::string,bool> &flags);						// "writable_dVws"
-	std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>
-	DPcal_C_dC(
-		const int it0,
-		const int it1,
-		const Abfs::Vector3_Order<double> &R,
-		const std::map<std::string,bool> &flags);						// "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
-
-	template<typename To11, typename Tfunc>
-	To11 DPcal_o11(
-		const int it0,
-		const int it1,
-		const Abfs::Vector3_Order<double> &R,
-		const bool &flag_writable_o11ws,
-		pthread_rwlock_t &rwlock_o11,
-		std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,To11>>> &o11ws,
-		const Tfunc &func_cal_o11);
+    inline RI::Tensor<Tdata>
+    DPcal_V(
+        const int it0,
+        const int it1,
+        const Abfs::Vector3_Order<double> &R,
+        const std::map<std::string,bool> &flags);						// "writable_Vws"
+    inline std::array<RI::Tensor<Tdata>,3>
+    DPcal_dV(
+        const int it0,
+        const int it1,
+        const Abfs::Vector3_Order<double> &R,
+        const std::map<std::string,bool> &flags);						// "writable_dVws"
+    std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>
+    DPcal_C_dC(
+        const int it0,
+        const int it1,
+        const Abfs::Vector3_Order<double> &R,
+        const std::map<std::string,bool> &flags);						// "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
+
+    template<typename To11, typename Tfunc>
+    To11 DPcal_o11(
+        const int it0,
+        const int it1,
+        const Abfs::Vector3_Order<double> &R,
+        const bool &flag_writable_o11ws,
+        pthread_rwlock_t &rwlock_o11,
+        std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,To11>>> &o11ws,
+        const Tfunc &func_cal_o11);
 };
 
 #include "lri_cv.hpp"
diff --git a/source/source_lcao/module_ri/lri_cv.hpp b/source/source_lcao/module_ri/lri_cv.hpp
index e3eaa2d6148..49f197816c0 100644
--- a/source/source_lcao/module_ri/lri_cv.hpp
+++ b/source/source_lcao/module_ri/lri_cv.hpp
@@ -20,66 +20,66 @@
 template<typename Tdata>
 LRI_CV<Tdata>::LRI_CV()
 {
-	pthread_rwlock_init(&rwlock_Vw,NULL);
-	pthread_rwlock_init(&rwlock_Cw,NULL);
-	pthread_rwlock_init(&rwlock_dVw,NULL);
-	pthread_rwlock_init(&rwlock_dCw,NULL);
+    pthread_rwlock_init(&rwlock_Vw,NULL);
+    pthread_rwlock_init(&rwlock_Cw,NULL);
+    pthread_rwlock_init(&rwlock_dVw,NULL);
+    pthread_rwlock_init(&rwlock_dCw,NULL);
 }
 
 template<typename Tdata>
 LRI_CV<Tdata>::~LRI_CV()
 {
-	pthread_rwlock_destroy(&rwlock_Vw);
-	pthread_rwlock_destroy(&rwlock_Cw);
-	pthread_rwlock_destroy(&rwlock_dVw);
-	pthread_rwlock_destroy(&rwlock_dCw);
+    pthread_rwlock_destroy(&rwlock_Vw);
+    pthread_rwlock_destroy(&rwlock_Cw);
+    pthread_rwlock_destroy(&rwlock_dVw);
+    pthread_rwlock_destroy(&rwlock_dCw);
 }
 
 
 template<typename Tdata>
 void LRI_CV<Tdata>::set_orbitals(
-	const UnitCell &ucell,
-	const LCAO_Orbitals& orb,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
-	const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
-	const double &kmesh_times,
-	std::shared_ptr<ORB_gaunt_table> MGT,
+    const UnitCell &ucell,
+    const LCAO_Orbitals& orb,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &lcaos_in,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_in,
+    const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &abfs_ccp_in,
+    const double &kmesh_times,
+    std::shared_ptr<ORB_gaunt_table> MGT,
     const bool& init_C)
 {
-	ModuleBase::TITLE("LRI_CV", "set_orbitals");
-	ModuleBase::timer::start("LRI_CV", "set_orbitals");
+    ModuleBase::TITLE("LRI_CV", "set_orbitals");
+    ModuleBase::timer::start("LRI_CV", "set_orbitals");
 
-	this->lcaos = lcaos_in;
-	this->abfs = abfs_in;
-	this->abfs_ccp = abfs_ccp_in;
+    this->lcaos = lcaos_in;
+    this->abfs = abfs_in;
+    this->abfs_ccp = abfs_ccp_in;
 
-	this->lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->lcaos);
+    this->lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->lcaos);
     this->abfs_ccp_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->abfs_ccp);
 
-	const ModuleBase::Element_Basis_Index::Range
-		range_lcaos = ModuleBase::Element_Basis_Index::construct_range( lcaos );
-	this->index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos );
+    const ModuleBase::Element_Basis_Index::Range
+        range_lcaos = ModuleBase::Element_Basis_Index::construct_range( lcaos );
+    this->index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos );
 
-	const ModuleBase::Element_Basis_Index::Range
-		range_abfs = ModuleBase::Element_Basis_Index::construct_range( abfs );
-	this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs );
+    const ModuleBase::Element_Basis_Index::Range
+        range_abfs = ModuleBase::Element_Basis_Index::construct_range( abfs );
+    this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs );
 
-	this->m_abfs_abfs.MGT = this->m_abfslcaos_lcaos.MGT = MGT;
+    this->m_abfs_abfs.MGT = this->m_abfslcaos_lcaos.MGT = MGT;
     this->m_abfs_abfs.init(
-		this->abfs_ccp, this->abfs,
-		ucell, orb, kmesh_times);
+        this->abfs_ccp, this->abfs,
+        ucell, orb, kmesh_times);
     if (init_C)
         this->m_abfslcaos_lcaos.init(
-			this->abfs_ccp, this->lcaos, this->lcaos,
-			ucell, orb, kmesh_times);
+            this->abfs_ccp, this->lcaos, this->lcaos,
+            ucell, orb, kmesh_times);
 
     this->m_abfs_abfs.init_radial_table();
     if (init_C) {
         this->m_abfslcaos_lcaos.init_radial_table();
     }
 
-	ModuleBase::timer::end("LRI_CV", "set_orbitals");
+    ModuleBase::timer::end("LRI_CV", "set_orbitals");
 }
 
 template <typename Tdata>
@@ -95,7 +95,7 @@ double LRI_CV<Tdata>::cal_C_Rcut(const int it0, const int it1) {
 
 template<typename Tdata> template<typename Tresult>
 auto LRI_CV<Tdata>::cal_datas(
-	const UnitCell &ucell,
+    const UnitCell &ucell,
     const std::vector<TA>& list_A0,
     const std::vector<TAC>& list_A1,
     const std::map<std::string, bool>& flags,
@@ -103,111 +103,111 @@ auto LRI_CV<Tdata>::cal_datas(
     const T_func_DPcal_data<Tresult>& func_DPcal_data)
 -> std::map<TA,std::map<TAC,Tresult>>
 {
-	ModuleBase::TITLE("LRI_CV","cal_datas");
-	ModuleBase::timer::start("LRI_CV", "cal_datas");
-
-	std::map<TA,std::map<TAC,Tresult>> Datas;
-	#pragma omp parallel
-	for(size_t i0=0; i0<list_A0.size(); ++i0)
-	{
-		#pragma omp for schedule(dynamic) nowait
-		for(size_t i1=0; i1<list_A1.size(); ++i1)
-		{
-			const TA iat0 = list_A0[i0];
-			const TA iat1 = list_A1[i1].first;
-			const TC &cell1 = list_A1[i1].second;
-			const int it0 = ucell.iat2it[iat0];
-			const int ia0 = ucell.iat2ia[iat0];
-			const int it1 = ucell.iat2it[iat1];
-			const int ia1 = ucell.iat2ia[iat1];
-			const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
-			const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
-			const double Rcut
+    ModuleBase::TITLE("LRI_CV","cal_datas");
+    ModuleBase::timer::start("LRI_CV", "cal_datas");
+
+    std::map<TA,std::map<TAC,Tresult>> Datas;
+    #pragma omp parallel
+    for(size_t i0=0; i0<list_A0.size(); ++i0)
+    {
+        #pragma omp for schedule(dynamic) nowait
+        for(size_t i1=0; i1<list_A1.size(); ++i1)
+        {
+            const TA iat0 = list_A0[i0];
+            const TA iat1 = list_A1[i1].first;
+            const TC &cell1 = list_A1[i1].second;
+            const int it0 = ucell.iat2it[iat0];
+            const int ia0 = ucell.iat2ia[iat0];
+            const int it1 = ucell.iat2it[iat1];
+            const int ia1 = ucell.iat2ia[iat1];
+            const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
+            const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
+            const double Rcut
                 = std::min(func_cal_Rcut(it0, it1), func_cal_Rcut(it1, it0));
-			const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
-			if( R_delta.norm()*ucell.lat0 < Rcut )
-			{
-				const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags);
-				// if(Data.norm(std::numeric_limits<double>::max()) > threshold)
-				// {
-					#pragma omp critical(LRI_CV_cal_datas)
-					Datas[list_A0[i0]][list_A1[i1]] = Data;
-				// }
-			}
-		}
-	}
-	ModuleBase::timer::end("LRI_CV", "cal_datas");
-	return Datas;
+            const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
+            if( R_delta.norm()*ucell.lat0 < Rcut )
+            {
+                const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags);
+                // if(Data.norm(std::numeric_limits<double>::max()) > threshold)
+                // {
+                    #pragma omp critical(LRI_CV_cal_datas)
+                    Datas[list_A0[i0]][list_A1[i1]] = Data;
+                // }
+            }
+        }
+    }
+    ModuleBase::timer::end("LRI_CV", "cal_datas");
+    return Datas;
 }
 
 
 template<typename Tdata>
 auto LRI_CV<Tdata>::cal_Vs(
-	const UnitCell &ucell,
-	const std::vector<TA> &list_A0,
-	const std::vector<TAC> &list_A1,
-	const std::map<std::string,bool> &flags)					// + "writable_Vws"
+    const UnitCell &ucell,
+    const std::vector<TA> &list_A0,
+    const std::vector<TAC> &list_A1,
+    const std::map<std::string,bool> &flags)					// + "writable_Vws"
 -> std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>
 {
-	ModuleBase::TITLE("LRI_CV","cal_Vs");
-	const T_func_DPcal_data<RI::Tensor<Tdata>>
-		func_DPcal_V = std::bind(
-			&LRI_CV<Tdata>::DPcal_V, this,
-			std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
-	const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV<Tdata>::cal_V_Rcut,
+    ModuleBase::TITLE("LRI_CV","cal_Vs");
+    const T_func_DPcal_data<RI::Tensor<Tdata>>
+        func_DPcal_V = std::bind(
+            &LRI_CV<Tdata>::DPcal_V, this,
+            std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
+    const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV<Tdata>::cal_V_Rcut,
                                                     this,
                                                     std::placeholders::_1,
                                                     std::placeholders::_2);
 
-	return this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_V);
+    return this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_V);
 }
 
 template<typename Tdata>
 auto LRI_CV<Tdata>::cal_dVs(
-	const UnitCell &ucell,
-	const std::vector<TA> &list_A0,
-	const std::vector<TAC> &list_A1,
-	const std::map<std::string,bool> &flags)					// + "writable_dVws"
+    const UnitCell &ucell,
+    const std::vector<TA> &list_A0,
+    const std::vector<TAC> &list_A1,
+    const std::map<std::string,bool> &flags)					// + "writable_dVws"
 -> std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>
 {
-	ModuleBase::TITLE("LRI_CV","cal_dVs");
-	const T_func_DPcal_data<std::array<RI::Tensor<Tdata>,3>>
-		func_DPcal_dV = std::bind(
-			&LRI_CV<Tdata>::DPcal_dV, this,
-			std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
+    ModuleBase::TITLE("LRI_CV","cal_dVs");
+    const T_func_DPcal_data<std::array<RI::Tensor<Tdata>,3>>
+        func_DPcal_dV = std::bind(
+            &LRI_CV<Tdata>::DPcal_dV, this,
+            std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
 
-	const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV<Tdata>::cal_V_Rcut,
+    const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV<Tdata>::cal_V_Rcut,
                                                     this,
                                                     std::placeholders::_1,
                                                     std::placeholders::_2);
 
-	return this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_dV);
+    return this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_dV);
 }
 
 template<typename Tdata>
 auto LRI_CV<Tdata>::cal_Cs_dCs(
-	const UnitCell &ucell,
-	const std::vector<TA> &list_A0,
-	const std::vector<TAC> &list_A1,
-	const std::map<std::string,bool> &flags)					// "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
+    const UnitCell &ucell,
+    const std::vector<TA> &list_A0,
+    const std::vector<TAC> &list_A1,
+    const std::map<std::string,bool> &flags)					// "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws"
 -> std::pair<
         std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>,
         std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>>>
 {
-	ModuleBase::TITLE("LRI_CV","cal_Cs_dCs");
-	const T_func_DPcal_data<std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>>
-		func_DPcal_C_dC = std::bind(
-			&LRI_CV<Tdata>::DPcal_C_dC, this,
-			std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
+    ModuleBase::TITLE("LRI_CV","cal_Cs_dCs");
+    const T_func_DPcal_data<std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>>
+        func_DPcal_C_dC = std::bind(
+            &LRI_CV<Tdata>::DPcal_C_dC, this,
+            std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4);
     const T_func_cal_Rcut func_cal_Rcut = std::bind(&LRI_CV<Tdata>::cal_C_Rcut,
                                                     this,
                                                     std::placeholders::_1,
                                                     std::placeholders::_2);
 
-	std::map<TA,std::map<TAC, std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>>>
-		Cs_dCs_tmp = this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_C_dC);
+    std::map<TA,std::map<TAC, std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>>>
+        Cs_dCs_tmp = this->cal_datas(ucell,list_A0, list_A1, flags, func_cal_Rcut, func_DPcal_C_dC);
 
-	std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Cs;
+    std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> Cs;
     std::map<TA, std::map<TAC, std::array<RI::Tensor<Tdata>, 3>>> dCs;
     for (auto& Cs_dCs_A: Cs_dCs_tmp)
         for (auto& Cs_dCs_B: Cs_dCs_A.second) {
@@ -217,140 +217,140 @@ auto LRI_CV<Tdata>::cal_Cs_dCs(
                 dCs[Cs_dCs_A.first][Cs_dCs_B.first]
                     = std::move(std::get<1>(Cs_dCs_B.second));
         }
-	return std::make_pair(Cs, dCs);
+    return std::make_pair(Cs, dCs);
 }
 
 
 template<typename Tdata> template<typename To11, typename Tfunc>
 To11 LRI_CV<Tdata>::DPcal_o11(
-	const int it0,
-	const int it1,
-	const Abfs::Vector3_Order<double> &R,
-	const bool &flag_writable_o11ws,
-	pthread_rwlock_t &rwlock_o11,
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,To11>>> &o11ws,
-	const Tfunc &func_cal_o11)
+    const int it0,
+    const int it1,
+    const Abfs::Vector3_Order<double> &R,
+    const bool &flag_writable_o11ws,
+    pthread_rwlock_t &rwlock_o11,
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,To11>>> &o11ws,
+    const Tfunc &func_cal_o11)
 {
-	const Abfs::Vector3_Order<double> Rm = -R;
-	pthread_rwlock_rdlock(&rwlock_o11);
-	const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R);
-	pthread_rwlock_unlock(&rwlock_o11);
-
-	if(LRI_CV_Tools::exist(o11_read))
-	{
-		return o11_read;
-	}
-	else
-	{
-		pthread_rwlock_rdlock(&rwlock_o11);
-		const To11 o11_transform_read = RI::Global_Func::find(o11ws, it1, it0, Rm);
-		pthread_rwlock_unlock(&rwlock_o11);
-
-		if(LRI_CV_Tools::exist(o11_transform_read))
-		{
-			const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read);
-			if(flag_writable_o11ws)							// such write may be deleted for memory saving with transform_Rm() every time
-			{
-				pthread_rwlock_wrlock(&rwlock_o11);
-				o11ws[it0][it1][R] = o11;
-				pthread_rwlock_unlock(&rwlock_o11);
-			}
-			return o11;
-		}
-		else
-		{
-			const To11 o11 = func_cal_o11(
-				it0, it1, ModuleBase::Vector3<double>{0,0,0}, R,
-				this->index_abfs, this->index_abfs,
-				Matrix_Orbs11::Matrix_Order::AB);
-			if(flag_writable_o11ws)
-			{
-				pthread_rwlock_wrlock(&rwlock_o11);
-				o11ws[it0][it1][R] = o11;
-				pthread_rwlock_unlock(&rwlock_o11);
-			}
-			return o11;
-		} // end else (!exist(o11_transform_read))
-	} // end else (!exist(o11_read))
+    const Abfs::Vector3_Order<double> Rm = -R;
+    pthread_rwlock_rdlock(&rwlock_o11);
+    const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R);
+    pthread_rwlock_unlock(&rwlock_o11);
+
+    if(LRI_CV_Tools::exist(o11_read))
+    {
+        return o11_read;
+    }
+    else
+    {
+        pthread_rwlock_rdlock(&rwlock_o11);
+        const To11 o11_transform_read = RI::Global_Func::find(o11ws, it1, it0, Rm);
+        pthread_rwlock_unlock(&rwlock_o11);
+
+        if(LRI_CV_Tools::exist(o11_transform_read))
+        {
+            const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read);
+            if(flag_writable_o11ws)							// such write may be deleted for memory saving with transform_Rm() every time
+            {
+                pthread_rwlock_wrlock(&rwlock_o11);
+                o11ws[it0][it1][R] = o11;
+                pthread_rwlock_unlock(&rwlock_o11);
+            }
+            return o11;
+        }
+        else
+        {
+            const To11 o11 = func_cal_o11(
+                it0, it1, ModuleBase::Vector3<double>{0,0,0}, R,
+                this->index_abfs, this->index_abfs,
+                Matrix_Orbs11::Matrix_Order::AB);
+            if(flag_writable_o11ws)
+            {
+                pthread_rwlock_wrlock(&rwlock_o11);
+                o11ws[it0][it1][R] = o11;
+                pthread_rwlock_unlock(&rwlock_o11);
+            }
+            return o11;
+        } // end else (!exist(o11_transform_read))
+    } // end else (!exist(o11_read))
 }
 
 template<typename Tdata>
 RI::Tensor<Tdata>
 LRI_CV<Tdata>::DPcal_V(
-	const int it0,
-	const int it1,
-	const Abfs::Vector3_Order<double> &R,
-	const std::map<std::string,bool> &flags)					// "writable_Vws"
+    const int it0,
+    const int it1,
+    const Abfs::Vector3_Order<double> &R,
+    const std::map<std::string,bool> &flags)					// "writable_Vws"
 {
-	const auto cal_overlap_matrix = std::bind(
-		&Matrix_Orbs11::cal_overlap_matrix<Tdata>,
-		&this->m_abfs_abfs,
-		std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7);
-	return this->DPcal_o11(it0, it1, R, flags.at("writable_Vws"), this->rwlock_Vw, this->Vws, cal_overlap_matrix);
+    const auto cal_overlap_matrix = std::bind(
+        &Matrix_Orbs11::cal_overlap_matrix<Tdata>,
+        &this->m_abfs_abfs,
+        std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7);
+    return this->DPcal_o11(it0, it1, R, flags.at("writable_Vws"), this->rwlock_Vw, this->Vws, cal_overlap_matrix);
 }
 
 template<typename Tdata>
 std::array<RI::Tensor<Tdata>, 3>
 LRI_CV<Tdata>::DPcal_dV(
-	const int it0,
-	const int it1,
-	const Abfs::Vector3_Order<double> &R,
-	const std::map<std::string,bool> &flags)					// "writable_dVws"
+    const int it0,
+    const int it1,
+    const Abfs::Vector3_Order<double> &R,
+    const std::map<std::string,bool> &flags)					// "writable_dVws"
 {
-	if(ModuleBase::Vector3<double>(0,0,0)==R)
-	{
-		assert(it0==it1);
-		const size_t size = this->index_abfs[it0].count_size;
-		const std::array<RI::Tensor<Tdata>, 3> dV = { RI::Tensor<Tdata>({size,size}), RI::Tensor<Tdata>({size,size}), RI::Tensor<Tdata>({size,size}) };
-		if(flags.at("writable_dVws"))
-		{
-			pthread_rwlock_wrlock(&this->rwlock_dVw);
-			this->dVws[it0][it1][R] = dV;
-			pthread_rwlock_unlock(&this->rwlock_dVw);
-		}
-		return dV;
-	}
-
-	const auto cal_grad_overlap_matrix = std::bind(
-		&Matrix_Orbs11::cal_grad_overlap_matrix<Tdata>,
-		&this->m_abfs_abfs,
-		std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7);
-	return this->DPcal_o11(it0, it1, R, flags.at("writable_dVws"), this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix);
+    if(ModuleBase::Vector3<double>(0,0,0)==R)
+    {
+        assert(it0==it1);
+        const size_t size = this->index_abfs[it0].count_size;
+        const std::array<RI::Tensor<Tdata>, 3> dV = { RI::Tensor<Tdata>({size,size}), RI::Tensor<Tdata>({size,size}), RI::Tensor<Tdata>({size,size}) };
+        if(flags.at("writable_dVws"))
+        {
+            pthread_rwlock_wrlock(&this->rwlock_dVw);
+            this->dVws[it0][it1][R] = dV;
+            pthread_rwlock_unlock(&this->rwlock_dVw);
+        }
+        return dV;
+    }
+
+    const auto cal_grad_overlap_matrix = std::bind(
+        &Matrix_Orbs11::cal_grad_overlap_matrix<Tdata>,
+        &this->m_abfs_abfs,
+        std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7);
+    return this->DPcal_o11(it0, it1, R, flags.at("writable_dVws"), this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix);
 }
 
 
 template<typename Tdata>
 std::pair<RI::Tensor<Tdata>, std::array<RI::Tensor<Tdata>,3>>
 LRI_CV<Tdata>::DPcal_C_dC(
-	const int it0,
-	const int it1,
-	const Abfs::Vector3_Order<double> &R,
-	const std::map<std::string,bool> &flags)					// "cal_dC", "writable_Cws", "writable_dCws" + "writable_Vws", "writable_dVws"
+    const int it0,
+    const int it1,
+    const Abfs::Vector3_Order<double> &R,
+    const std::map<std::string,bool> &flags)					// "cal_dC", "writable_Cws", "writable_dCws" + "writable_Vws", "writable_dVws"
 {
-	using namespace LRI_CV_Tools;
-
-	const Abfs::Vector3_Order<double> Rm = -R;
-	pthread_rwlock_rdlock(&this->rwlock_Cw);
-	const RI::Tensor<Tdata> C_read = RI::Global_Func::find(this->Cws, it0, it1, R);
-	pthread_rwlock_unlock(&this->rwlock_Cw);
-	pthread_rwlock_rdlock(&this->rwlock_dCw);
-	const std::array<RI::Tensor<Tdata>,3> dC_read = RI::Global_Func::find(this->dCws, it0, it1, R);
-	pthread_rwlock_unlock(&this->rwlock_dCw);
-	const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read);
-
-	if(!C_read.empty() && flag_finish_dC)
-	{
-		return std::make_pair(C_read, dC_read);
-	}
-	else
-	{
-		if( (ModuleBase::Vector3<double>(0,0,0)==R) && (it0==it1) )
-		{
-			const RI::Tensor<Tdata>
-				A = this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
-						it0, it1, {0,0,0}, {0,0,0},
-						this->index_abfs, this->index_lcaos, this->index_lcaos,
-						Matrix_Orbs21::Matrix_Order::A1A2B);
+    using namespace LRI_CV_Tools;
+
+    const Abfs::Vector3_Order<double> Rm = -R;
+    pthread_rwlock_rdlock(&this->rwlock_Cw);
+    const RI::Tensor<Tdata> C_read = RI::Global_Func::find(this->Cws, it0, it1, R);
+    pthread_rwlock_unlock(&this->rwlock_Cw);
+    pthread_rwlock_rdlock(&this->rwlock_dCw);
+    const std::array<RI::Tensor<Tdata>,3> dC_read = RI::Global_Func::find(this->dCws, it0, it1, R);
+    pthread_rwlock_unlock(&this->rwlock_dCw);
+    const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read);
+
+    if(!C_read.empty() && flag_finish_dC)
+    {
+        return std::make_pair(C_read, dC_read);
+    }
+    else
+    {
+        if( (ModuleBase::Vector3<double>(0,0,0)==R) && (it0==it1) )
+        {
+            const RI::Tensor<Tdata>
+                A = this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
+                        it0, it1, {0,0,0}, {0,0,0},
+                        this->index_abfs, this->index_lcaos, this->index_lcaos,
+                        Matrix_Orbs21::Matrix_Order::A1A2B);
             const RI::Tensor<Tdata> V = this->DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}});
             RI::Tensor<Tdata> L;
             const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : 0.0;
@@ -359,109 +359,109 @@ LRI_CV<Tdata>::DPcal_C_dC(
             else
                 L = LRI_CV_Tools::cal_I(V);
 
-			const RI::Tensor<Tdata> C = RI::Global_Func::convert<Tdata>(0.5) * LRI_CV_Tools::mul1(L,A);					// Attention 0.5!
-			if(flags.at("writable_Cws"))
-			{
-				pthread_rwlock_wrlock(&this->rwlock_Cw);
-				this->Cws[it0][it1][{0,0,0}] = C;
-				pthread_rwlock_unlock(&this->rwlock_Cw);
-			}
-
-			if(flag_finish_dC)
-			{
-				return std::make_pair(C, dC_read);
-			}
-			else
-			{
-				const RI::Shape_Vector sizes = {this->index_abfs[it0].count_size,
-				                                this->index_lcaos[it0].count_size,
-				                                this->index_lcaos[it0].count_size};
-				const std::array<RI::Tensor<Tdata>,3>
-					dC({RI::Tensor<Tdata>({sizes}), RI::Tensor<Tdata>({sizes}), RI::Tensor<Tdata>({sizes})});
-				if(flags.at("writable_dCws"))
-				{
-					pthread_rwlock_wrlock(&this->rwlock_dCw);
-					this->dCws[it0][it1][{0,0,0}] = dC;
-					pthread_rwlock_unlock(&this->rwlock_dCw);
-				}
-				return std::make_pair(C, dC);
-			}
-		} // end if( (ModuleBase::Vector3<double>(0,0,0)==R) && (it0==it1) )
-		else
-		{
-			const std::vector<RI::Tensor<Tdata>>
-				A = {this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
-						it0, it1, {0,0,0}, R,
-						this->index_abfs, this->index_lcaos, this->index_lcaos,
-						Matrix_Orbs21::Matrix_Order::A1A2B),
-				     this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
-						it1, it0, {0,0,0}, Rm,
-						this->index_abfs, this->index_lcaos, this->index_lcaos,
-						Matrix_Orbs21::Matrix_Order::A1BA2)};
-
-			const std::vector<std::vector<RI::Tensor<Tdata>>>
-				V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}),
-				      DPcal_V(it0, it1, R,       flags)},
-				     {DPcal_V(it1, it0, Rm,      flags),
-				      DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}};
+            const RI::Tensor<Tdata> C = RI::Global_Func::convert<Tdata>(0.5) * LRI_CV_Tools::mul1(L,A);					// Attention 0.5!
+            if(flags.at("writable_Cws"))
+            {
+                pthread_rwlock_wrlock(&this->rwlock_Cw);
+                this->Cws[it0][it1][{0,0,0}] = C;
+                pthread_rwlock_unlock(&this->rwlock_Cw);
+            }
+
+            if(flag_finish_dC)
+            {
+                return std::make_pair(C, dC_read);
+            }
+            else
+            {
+                const RI::Shape_Vector sizes = {this->index_abfs[it0].count_size,
+                                                this->index_lcaos[it0].count_size,
+                                                this->index_lcaos[it0].count_size};
+                const std::array<RI::Tensor<Tdata>,3>
+                    dC({RI::Tensor<Tdata>({sizes}), RI::Tensor<Tdata>({sizes}), RI::Tensor<Tdata>({sizes})});
+                if(flags.at("writable_dCws"))
+                {
+                    pthread_rwlock_wrlock(&this->rwlock_dCw);
+                    this->dCws[it0][it1][{0,0,0}] = dC;
+                    pthread_rwlock_unlock(&this->rwlock_dCw);
+                }
+                return std::make_pair(C, dC);
+            }
+        } // end if( (ModuleBase::Vector3<double>(0,0,0)==R) && (it0==it1) )
+        else
+        {
+            const std::vector<RI::Tensor<Tdata>>
+                A = {this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
+                        it0, it1, {0,0,0}, R,
+                        this->index_abfs, this->index_lcaos, this->index_lcaos,
+                        Matrix_Orbs21::Matrix_Order::A1A2B),
+                     this->m_abfslcaos_lcaos.template cal_overlap_matrix<Tdata>(
+                        it1, it0, {0,0,0}, Rm,
+                        this->index_abfs, this->index_lcaos, this->index_lcaos,
+                        Matrix_Orbs21::Matrix_Order::A1BA2)};
+
+            const std::vector<std::vector<RI::Tensor<Tdata>>>
+                V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}),
+                      DPcal_V(it0, it1, R,       flags)},
+                     {DPcal_V(it1, it0, Rm,      flags),
+                      DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}};
 
             std::vector<std::vector<RI::Tensor<Tdata>>> L;
             const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : 0.0;
             if (cs_inv_thr > 0)
                 L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, cs_inv_thr);
             else
-				L = LRI_CV_Tools::cal_I(V);
-
-			const std::vector<RI::Tensor<Tdata>> C = LRI_CV_Tools::mul2(L,A);
-			if(flags.at("writable_Cws"))
-			{
-				pthread_rwlock_wrlock(&this->rwlock_Cw);
-				this->Cws[it0][it1][R] = C[0];
-				this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]);
-				pthread_rwlock_unlock(&this->rwlock_Cw);
-			}
-
-			if(flag_finish_dC)
-			{
-				return std::make_pair(C[0], dC_read);
-			}
-			else
-			{
-				const std::vector<std::array<RI::Tensor<Tdata>,3>>
-					dA = {this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix<Tdata>(
-								it0, it1, {0,0,0}, R,
-								this->index_abfs, this->index_lcaos, this->index_lcaos,
-								Matrix_Orbs21::Matrix_Order::A1A2B),
-					      LRI_CV_Tools::negative(
-					       this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix<Tdata>(
-								it1, it0, {0,0,0}, Rm,
-								this->index_abfs, this->index_lcaos, this->index_lcaos,
-								Matrix_Orbs21::Matrix_Order::A1BA2))};
-
-				const std::array<RI::Tensor<Tdata>,3> dV_01 = DPcal_dV(it0, it1, R, flags);
-				const std::array<RI::Tensor<Tdata>,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags));
-
-				std::array<std::vector<RI::Tensor<Tdata>>,3>		// dC = L*(dA-dV*C)
-					dC_tmp = LRI_CV_Tools::mul2(
-							L,
-							LRI_CV_Tools::change_order( LRI_CV_Tools::minus(
-								dA,
-								std::vector<std::array<RI::Tensor<Tdata>,3>>{
-									LRI_CV_Tools::mul1(dV_01, C[1]),
-									LRI_CV_Tools::mul1(dV_10, C[0])})));
-				const std::vector<std::array<RI::Tensor<Tdata>,3>>
-					dC = LRI_CV_Tools::change_order(std::move(dC_tmp));
-				if(flags.at("writable_dCws"))
-				{
-					pthread_rwlock_wrlock(&this->rwlock_dCw);
-					this->dCws[it0][it1][R] = dC[0];
-					this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative(LRI_CV_Tools::transpose12(dC[1]));
-					pthread_rwlock_unlock(&this->rwlock_dCw);
-				}
-				return std::make_pair(C[0], dC[0]);
-			} // end else (!flag_finish_dC)
-		} // end else ( (ModuleBase::Vector3<double>(0,0,0)!=R) || (it0!=it1) )
-	} // end else (!(C_read && flag_finish_dC))
+                L = LRI_CV_Tools::cal_I(V);
+
+            const std::vector<RI::Tensor<Tdata>> C = LRI_CV_Tools::mul2(L,A);
+            if(flags.at("writable_Cws"))
+            {
+                pthread_rwlock_wrlock(&this->rwlock_Cw);
+                this->Cws[it0][it1][R] = C[0];
+                this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]);
+                pthread_rwlock_unlock(&this->rwlock_Cw);
+            }
+
+            if(flag_finish_dC)
+            {
+                return std::make_pair(C[0], dC_read);
+            }
+            else
+            {
+                const std::vector<std::array<RI::Tensor<Tdata>,3>>
+                    dA = {this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix<Tdata>(
+                                it0, it1, {0,0,0}, R,
+                                this->index_abfs, this->index_lcaos, this->index_lcaos,
+                                Matrix_Orbs21::Matrix_Order::A1A2B),
+                          LRI_CV_Tools::negative(
+                           this->m_abfslcaos_lcaos.template cal_grad_overlap_matrix<Tdata>(
+                                it1, it0, {0,0,0}, Rm,
+                                this->index_abfs, this->index_lcaos, this->index_lcaos,
+                                Matrix_Orbs21::Matrix_Order::A1BA2))};
+
+                const std::array<RI::Tensor<Tdata>,3> dV_01 = DPcal_dV(it0, it1, R, flags);
+                const std::array<RI::Tensor<Tdata>,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags));
+
+                std::array<std::vector<RI::Tensor<Tdata>>,3>		// dC = L*(dA-dV*C)
+                    dC_tmp = LRI_CV_Tools::mul2(
+                            L,
+                            LRI_CV_Tools::change_order( LRI_CV_Tools::minus(
+                                dA,
+                                std::vector<std::array<RI::Tensor<Tdata>,3>>{
+                                    LRI_CV_Tools::mul1(dV_01, C[1]),
+                                    LRI_CV_Tools::mul1(dV_10, C[0])})));
+                const std::vector<std::array<RI::Tensor<Tdata>,3>>
+                    dC = LRI_CV_Tools::change_order(std::move(dC_tmp));
+                if(flags.at("writable_dCws"))
+                {
+                    pthread_rwlock_wrlock(&this->rwlock_dCw);
+                    this->dCws[it0][it1][R] = dC[0];
+                    this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative(LRI_CV_Tools::transpose12(dC[1]));
+                    pthread_rwlock_unlock(&this->rwlock_dCw);
+                }
+                return std::make_pair(C[0], dC[0]);
+            } // end else (!flag_finish_dC)
+        } // end else ( (ModuleBase::Vector3<double>(0,0,0)!=R) || (it0!=it1) )
+    } // end else (!(C_read && flag_finish_dC))
 }
 
 
diff --git a/source/source_lcao/module_ri/lri_cv_tools.hpp b/source/source_lcao/module_ri/lri_cv_tools.hpp
index 37b35445c60..1f96ec8c33d 100644
--- a/source/source_lcao/module_ri/lri_cv_tools.hpp
+++ b/source/source_lcao/module_ri/lri_cv_tools.hpp
@@ -365,46 +365,46 @@ std::map<TkeyA, std::map<TkeyB, std::array<Tvalue, N>>>
 
 template <typename Tcell>
 std::array<Tcell, 3> LRI_CV_Tools::cal_latvec_range(const double& rcut_times,
-							   const UnitCell &ucell,
-							   const std::vector<double>& orb_cutoff) {
+                               const UnitCell &ucell,
+                               const std::vector<double>& orb_cutoff) {
     double Rcut_max = 0;
     for(int T=0; T<ucell.ntype; ++T)
-		Rcut_max = std::max(Rcut_max, orb_cutoff[T]);
-	const ModuleBase::Vector3<double> proj = ModuleBase::Mathzone::latvec_projection(
-		std::array<ModuleBase::Vector3<double>,3>{ucell.a1, ucell.a2, ucell.a3});
-	const ModuleBase::Vector3<double> latvec_times = Rcut_max * rcut_times / (proj * ucell.lat0);
+        Rcut_max = std::max(Rcut_max, orb_cutoff[T]);
+    const ModuleBase::Vector3<double> proj = ModuleBase::Mathzone::latvec_projection(
+        std::array<ModuleBase::Vector3<double>,3>{ucell.a1, ucell.a2, ucell.a3});
+    const ModuleBase::Vector3<double> latvec_times = Rcut_max * rcut_times / (proj * ucell.lat0);
     const ModuleBase::Vector3<Tcell> latvec_times_ceil = {static_cast<Tcell>(std::ceil(latvec_times.x)),
                                                           static_cast<Tcell>(std::ceil(latvec_times.y)),
                                                           static_cast<Tcell>(std::ceil(latvec_times.z))};
     const ModuleBase::Vector3<Tcell> period = 2 * latvec_times_ceil + ModuleBase::Vector3<Tcell>{1,1,1};
-	return std::array<Tcell,3>{period.x, period.y, period.z};
+    return std::array<Tcell,3>{period.x, period.y, period.z};
 }
 
 template<typename TA, typename Tcell, typename Tdata>
 std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>>
 LRI_CV_Tools::get_CVws(
-	const UnitCell &ucell,
-	const std::map<TA,std::map<std::pair<TA,std::array<Tcell,3>>,RI::Tensor<Tdata>>> &CVs)
+    const UnitCell &ucell,
+    const std::map<TA,std::map<std::pair<TA,std::array<Tcell,3>>,RI::Tensor<Tdata>>> &CVs)
 {
-	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> CVws;
-	for(const auto &CVs_A : CVs)
-	{
-		const TA iat0 = CVs_A.first;
-		const int it0 = ucell.iat2it[iat0];
-		const int ia0 = ucell.iat2ia[iat0];
-		const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
-		for(const auto &CVs_B : CVs_A.second)
-		{
-			const TA iat1 = CVs_B.first.first;
-			const int it1 = ucell.iat2it[iat1];
-			const int ia1 = ucell.iat2ia[iat1];
-			const std::array<int,3> &cell1 = CVs_B.first.second;
-			const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
-			const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
-			CVws[it0][it1][R_delta] = CVs_B.second;
-		}
-	}
-	return CVws;
+    std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> CVws;
+    for(const auto &CVs_A : CVs)
+    {
+        const TA iat0 = CVs_A.first;
+        const int it0 = ucell.iat2it[iat0];
+        const int ia0 = ucell.iat2ia[iat0];
+        const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
+        for(const auto &CVs_B : CVs_A.second)
+        {
+            const TA iat1 = CVs_B.first.first;
+            const int it1 = ucell.iat2it[iat1];
+            const int ia1 = ucell.iat2ia[iat1];
+            const std::array<int,3> &cell1 = CVs_B.first.second;
+            const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
+            const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
+            CVws[it0][it1][R_delta] = CVs_B.second;
+        }
+    }
+    return CVws;
 }
 
 template <typename TA, typename Tcell, typename Tdata>
@@ -521,42 +521,42 @@ std::array<RI::Tensor<Tout>, N>
 template<typename TA, typename TC, typename Tdata>
 std::array<std::array<std::map<TA,std::map<std::pair<TA,TC>,RI::Tensor<Tdata>>>,3>,3>
 LRI_CV_Tools::cal_dMRs(
-	const UnitCell &ucell,
-	const std::array<std::map<TA,std::map<std::pair<TA,TC>,RI::Tensor<Tdata>>>,3> &dMs)
+    const UnitCell &ucell,
+    const std::array<std::map<TA,std::map<std::pair<TA,TC>,RI::Tensor<Tdata>>>,3> &dMs)
 {
-	auto get_R_delta = [&](const TA &iat0, const std::pair<TA,TC> &A1) -> std::array<Tdata,3>
-	{
-		const TA iat1 = A1.first;
-		const TC &cell1 = A1.second;
-		const int it0 = ucell.iat2it[iat0];
-		const int ia0 = ucell.iat2ia[iat0];
-		const int it1 = ucell.iat2it[iat1];
-		const int ia1 = ucell.iat2ia[iat1];
-		const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
-		const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
-		const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
-		return std::array<Tdata,3>{R_delta.x, R_delta.y, R_delta.z};
-	};
-	constexpr int Npos = 3;
-	std::array<std::array<std::map<TA,std::map<std::pair<TA,TC>,RI::Tensor<Tdata>>>,Npos>,Npos> dMRs;
-	for(int ipos0=0; ipos0<Npos; ++ipos0)
-	{
-		for(int ipos1=0; ipos1<Npos; ++ipos1)
-		{
-			for(const auto &dMs_A : dMs[ipos0])
-			{
-				const TA iat0 = dMs_A.first;
-				for(const auto &dMs_B : dMs_A.second)
-				{
-					const std::pair<TA,TC> A1 = dMs_B.first;
-					const RI::Tensor<Tdata> &dM = dMs_B.second;
-					const std::array<Tdata,3> R_delta = get_R_delta(iat0, A1);
-					dMRs[ipos0][ipos1][iat0][A1] = dM * R_delta[ipos1];
-				}
-			}
-		}
-	}
-	return dMRs;
+    auto get_R_delta = [&](const TA &iat0, const std::pair<TA,TC> &A1) -> std::array<Tdata,3>
+    {
+        const TA iat1 = A1.first;
+        const TC &cell1 = A1.second;
+        const int it0 = ucell.iat2it[iat0];
+        const int ia0 = ucell.iat2ia[iat0];
+        const int it1 = ucell.iat2it[iat1];
+        const int ia1 = ucell.iat2ia[iat1];
+        const ModuleBase::Vector3<double> tau0 = ucell.atoms[it0].tau[ia0];
+        const ModuleBase::Vector3<double> tau1 = ucell.atoms[it1].tau[ia1];
+        const Abfs::Vector3_Order<double> R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec);
+        return std::array<Tdata,3>{R_delta.x, R_delta.y, R_delta.z};
+    };
+    constexpr int Npos = 3;
+    std::array<std::array<std::map<TA,std::map<std::pair<TA,TC>,RI::Tensor<Tdata>>>,Npos>,Npos> dMRs;
+    for(int ipos0=0; ipos0<Npos; ++ipos0)
+    {
+        for(int ipos1=0; ipos1<Npos; ++ipos1)
+        {
+            for(const auto &dMs_A : dMs[ipos0])
+            {
+                const TA iat0 = dMs_A.first;
+                for(const auto &dMs_B : dMs_A.second)
+                {
+                    const std::pair<TA,TC> A1 = dMs_B.first;
+                    const RI::Tensor<Tdata> &dM = dMs_B.second;
+                    const std::array<Tdata,3> R_delta = get_R_delta(iat0, A1);
+                    dMRs[ipos0][ipos1][iat0][A1] = dM * R_delta[ipos1];
+                }
+            }
+        }
+    }
+    return dMRs;
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/matrix_orbs11.hpp b/source/source_lcao/module_ri/matrix_orbs11.hpp
index 8a0d553d94c..2d6dff345f7 100644
--- a/source/source_lcao/module_ri/matrix_orbs11.hpp
+++ b/source/source_lcao/module_ri/matrix_orbs11.hpp
@@ -11,150 +11,150 @@
 
 template<typename Tdata>
 RI::Tensor<Tdata> Matrix_Orbs11::cal_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
+    const Matrix_Order &matrix_order) const
 {
-	RI::Tensor<Tdata> m;
-	const double lat0 = *this->lat0;
-	const size_t sizeA = index_A[TA].count_size;
-	const size_t sizeB = index_B[TB].count_size;
-	switch(matrix_order)
-	{
-		case Matrix_Order::AB: m = RI::Tensor<Tdata>({sizeA, sizeB});	break;
-		case Matrix_Order::BA: m = RI::Tensor<Tdata>({sizeB, sizeA});	break;
-		default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    RI::Tensor<Tdata> m;
+    const double lat0 = *this->lat0;
+    const size_t sizeA = index_A[TA].count_size;
+    const size_t sizeB = index_B[TB].count_size;
+    switch(matrix_order)
+    {
+        case Matrix_Order::AB: m = RI::Tensor<Tdata>({sizeA, sizeB});	break;
+        case Matrix_Order::BA: m = RI::Tensor<Tdata>({sizeB, sizeA});	break;
+        default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 
-	for( const auto &co3 : center2_orb11_s.at(TA).at(TB) )
-	{
-		const int LA = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA = co4.first;
-			for( size_t MA=0; MA!=2*LA+1; ++MA )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LB = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NB = co6.first;
-						for( size_t MB=0; MB!=2*LB+1; ++MB )
-						{
-							const Tdata overlap = co6.second.cal_overlap( tauA*lat0, tauB*lat0, MA, MB );
-							const size_t iA = index_A[TA][LA][NA][MA];
-							const size_t iB = index_B[TB][LB][NB][MB];
-							switch(matrix_order)
-							{
-								case Matrix_Order::AB:	m(iA,iB) = overlap;		break;
-								case Matrix_Order::BA:	m(iB,iA) = overlap;		break;
-								default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    for( const auto &co3 : center2_orb11_s.at(TA).at(TB) )
+    {
+        const int LA = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA = co4.first;
+            for( size_t MA=0; MA!=2*LA+1; ++MA )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LB = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NB = co6.first;
+                        for( size_t MB=0; MB!=2*LB+1; ++MB )
+                        {
+                            const Tdata overlap = co6.second.cal_overlap( tauA*lat0, tauB*lat0, MA, MB );
+                            const size_t iA = index_A[TA][LA][NA][MA];
+                            const size_t iB = index_B[TB][LB][NB][MB];
+                            switch(matrix_order)
+                            {
+                                case Matrix_Order::AB:	m(iA,iB) = overlap;		break;
+                                case Matrix_Order::BA:	m(iB,iA) = overlap;		break;
+                                default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 template<typename Tdata>
 std::array<RI::Tensor<Tdata>,3> Matrix_Orbs11::cal_grad_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
+    const Matrix_Order &matrix_order) const
 {
-	std::array<RI::Tensor<Tdata>,3> m;
-	const double lat0 = *this->lat0;
-	const size_t sizeA = index_A[TA].count_size;
-	const size_t sizeB = index_B[TB].count_size;
-	for(int i=0; i<m.size(); ++i)
-	{
-		switch(matrix_order)
-		{
-			case Matrix_Order::AB: m[i] = RI::Tensor<Tdata>({sizeA, sizeB});	break;
-			case Matrix_Order::BA: m[i] = RI::Tensor<Tdata>({sizeB, sizeA});	break;
-			default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-		}
-	}
+    std::array<RI::Tensor<Tdata>,3> m;
+    const double lat0 = *this->lat0;
+    const size_t sizeA = index_A[TA].count_size;
+    const size_t sizeB = index_B[TB].count_size;
+    for(int i=0; i<m.size(); ++i)
+    {
+        switch(matrix_order)
+        {
+            case Matrix_Order::AB: m[i] = RI::Tensor<Tdata>({sizeA, sizeB});	break;
+            case Matrix_Order::BA: m[i] = RI::Tensor<Tdata>({sizeB, sizeA});	break;
+            default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+        }
+    }
 
-	for( const auto &co3 : center2_orb11_s.at(TA).at(TB) )
-	{
-		const int LA = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA = co4.first;
-			for( size_t MA=0; MA!=2*LA+1; ++MA )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LB = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NB = co6.first;
-						for( size_t MB=0; MB!=2*LB+1; ++MB )
-						{
-							const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co6.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA, MB ));
-							const size_t iA = index_A[TA][LA][NA][MA];
-							const size_t iB = index_B[TB][LB][NB][MB];
-							for(size_t i=0; i<m.size(); ++i)
-							{
-								switch(matrix_order)
-								{
-									case Matrix_Order::AB:	m[i](iA,iB) = grad_overlap[i];		break;
-									case Matrix_Order::BA:	m[i](iB,iA) = grad_overlap[i];		break;
-									default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    for( const auto &co3 : center2_orb11_s.at(TA).at(TB) )
+    {
+        const int LA = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA = co4.first;
+            for( size_t MA=0; MA!=2*LA+1; ++MA )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LB = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NB = co6.first;
+                        for( size_t MB=0; MB!=2*LB+1; ++MB )
+                        {
+                            const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co6.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA, MB ));
+                            const size_t iA = index_A[TA][LA][NA][MA];
+                            const size_t iB = index_B[TB][LB][NB][MB];
+                            for(size_t i=0; i<m.size(); ++i)
+                            {
+                                switch(matrix_order)
+                                {
+                                    case Matrix_Order::AB:	m[i](iA,iB) = grad_overlap[i];		break;
+                                    case Matrix_Order::BA:	m[i](iB,iA) = grad_overlap[i];		break;
+                                    default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 template <typename Tdata>
 std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<Tdata>>>>> Matrix_Orbs11::cal_overlap_matrix_all(
-	const UnitCell &ucell,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_r,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_c ) const
+    const UnitCell &ucell,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_r,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_c ) const
 {
-	ModuleBase::TITLE("Matrix_Orbs11","cal_overlap_matrix");
+    ModuleBase::TITLE("Matrix_Orbs11","cal_overlap_matrix");
 
-	std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<Tdata>>>>> matrixes;
+    std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<Tdata>>>>> matrixes;
 
-	for( const auto &co1 : center2_orb11_s )
-	{
-		const size_t TA = co1.first;
-		for (size_t IA=0; IA!=ucell.atoms[TA].na; ++IA)
-		{
-			const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
+    for( const auto &co1 : center2_orb11_s )
+    {
+        const size_t TA = co1.first;
+        for (size_t IA=0; IA!=ucell.atoms[TA].na; ++IA)
+        {
+            const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
 
-			for( const auto &co2 : co1.second )
-			{
-				const size_t TB = co2.first;
-				for (size_t IB=0; IB!=ucell.atoms[TB].na; ++IB)
-				{
-					const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
+            for( const auto &co2 : co1.second )
+            {
+                const size_t TB = co2.first;
+                for (size_t IB=0; IB!=ucell.atoms[TB].na; ++IB)
+                {
+                    const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
 
-					matrixes[TA][IA][TB][IB] = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_r, index_c, Matrix_Order::AB );
-				}
-			}
-		}
-	}
-	return matrixes;
+                    matrixes[TA][IA][TB][IB] = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_r, index_c, Matrix_Order::AB );
+                }
+            }
+        }
+    }
+    return matrixes;
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/matrix_orbs21.hpp b/source/source_lcao/module_ri/matrix_orbs21.hpp
index 11018b8bb74..b6f464d7440 100644
--- a/source/source_lcao/module_ri/matrix_orbs21.hpp
+++ b/source/source_lcao/module_ri/matrix_orbs21.hpp
@@ -11,210 +11,210 @@
 
 template<typename Tdata>
 RI::Tensor<Tdata> Matrix_Orbs21::cal_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
+    const Matrix_Order &matrix_order) const
 {
-	RI::Tensor<Tdata> m;
-	const double lat0 = *this->lat0;
-	const size_t sizeA1 = index_A1[TA].count_size;
-	const size_t sizeA2 = index_A2[TA].count_size;
-	const size_t sizeB = index_B[TB].count_size;
-	switch(matrix_order)
-	{
-		case Matrix_Order::A1A2B: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB});	break;
-		case Matrix_Order::A1BA2: m = RI::Tensor<Tdata>({sizeA1, sizeB, sizeA2});	break;
-		case Matrix_Order::BA1A2: m = RI::Tensor<Tdata>({sizeB, sizeA1, sizeA2});	break;
-		case Matrix_Order::BA2A1: m = RI::Tensor<Tdata>({sizeB, sizeA2, sizeA1});	break;
-		case Matrix_Order::A2A1B: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB});	break;
-		case Matrix_Order::A2BA1: m = RI::Tensor<Tdata>({sizeA2, sizeB, sizeA1});	break;
-		default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    RI::Tensor<Tdata> m;
+    const double lat0 = *this->lat0;
+    const size_t sizeA1 = index_A1[TA].count_size;
+    const size_t sizeA2 = index_A2[TA].count_size;
+    const size_t sizeB = index_B[TB].count_size;
+    switch(matrix_order)
+    {
+        case Matrix_Order::A1A2B: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB});	break;
+        case Matrix_Order::A1BA2: m = RI::Tensor<Tdata>({sizeA1, sizeB, sizeA2});	break;
+        case Matrix_Order::BA1A2: m = RI::Tensor<Tdata>({sizeB, sizeA1, sizeA2});	break;
+        case Matrix_Order::BA2A1: m = RI::Tensor<Tdata>({sizeB, sizeA2, sizeA1});	break;
+        case Matrix_Order::A2A1B: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB});	break;
+        case Matrix_Order::A2BA1: m = RI::Tensor<Tdata>({sizeA2, sizeB, sizeA1});	break;
+        default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 
-	for( const auto &co3 : center2_orb21_s.at(TA).at(TB) )
-	{
-		const int LA1 = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA1 = co4.first;
-			for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LA2 = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NA2 = co6.first;
-						for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
-						{
-							for( const auto &co7 : co6.second )
-							{
-								const int LB = co7.first;
-								for( const auto &co8 : co7.second )
-								{
-									const size_t NB = co8.first;
-									for( size_t MB=0; MB!=2*LB+1; ++MB )
-									{
-										const Tdata overlap = co8.second.cal_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB );
-										const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
-										const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
-										const size_t iB = index_B[TB][LB][NB][MB];
-										switch(matrix_order)
-										{
-											case Matrix_Order::A1A2B:	m(iA1,iA2,iB) = overlap;	break;
-											case Matrix_Order::A1BA2:	m(iA1,iB,iA2) = overlap;	break;
-											case Matrix_Order::A2A1B:	m(iA2,iA1,iB) = overlap;	break;
-											case Matrix_Order::A2BA1:	m(iA2,iB,iA1) = overlap;	break;
-											case Matrix_Order::BA1A2:	m(iB,iA1,iA2) = overlap;	break;
-											case Matrix_Order::BA2A1:	m(iB,iA2,iA1) = overlap;	break;
-											default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-										}
-									}
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    for( const auto &co3 : center2_orb21_s.at(TA).at(TB) )
+    {
+        const int LA1 = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA1 = co4.first;
+            for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LA2 = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NA2 = co6.first;
+                        for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
+                        {
+                            for( const auto &co7 : co6.second )
+                            {
+                                const int LB = co7.first;
+                                for( const auto &co8 : co7.second )
+                                {
+                                    const size_t NB = co8.first;
+                                    for( size_t MB=0; MB!=2*LB+1; ++MB )
+                                    {
+                                        const Tdata overlap = co8.second.cal_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB );
+                                        const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
+                                        const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
+                                        const size_t iB = index_B[TB][LB][NB][MB];
+                                        switch(matrix_order)
+                                        {
+                                            case Matrix_Order::A1A2B:	m(iA1,iA2,iB) = overlap;	break;
+                                            case Matrix_Order::A1BA2:	m(iA1,iB,iA2) = overlap;	break;
+                                            case Matrix_Order::A2A1B:	m(iA2,iA1,iB) = overlap;	break;
+                                            case Matrix_Order::A2BA1:	m(iA2,iB,iA1) = overlap;	break;
+                                            case Matrix_Order::BA1A2:	m(iB,iA1,iA2) = overlap;	break;
+                                            case Matrix_Order::BA2A1:	m(iB,iA2,iA1) = overlap;	break;
+                                            default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 template<typename Tdata>
 std::array<RI::Tensor<Tdata>,3> Matrix_Orbs21::cal_grad_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B,
+    const Matrix_Order &matrix_order) const
 {
-	std::array<RI::Tensor<Tdata>,3> m;
-	const double lat0 = *this->lat0;
-	const size_t sizeA1 = index_A1[TA].count_size;
-	const size_t sizeA2 = index_A2[TA].count_size;
-	const size_t sizeB = index_B[TB].count_size;
-	for(int i=0; i<m.size(); ++i)
-	{
-		switch(matrix_order)
-		{
-			case Matrix_Order::A1A2B: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB});	break;
-			case Matrix_Order::A1BA2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB, sizeA2});	break;
-			case Matrix_Order::BA1A2: m[i] = RI::Tensor<Tdata>({sizeB, sizeA1, sizeA2});	break;
-			case Matrix_Order::BA2A1: m[i] = RI::Tensor<Tdata>({sizeB, sizeA2, sizeA1});	break;
-			case Matrix_Order::A2A1B: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB});	break;
-			case Matrix_Order::A2BA1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB, sizeA1});	break;
-			default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-		}
-	}
+    std::array<RI::Tensor<Tdata>,3> m;
+    const double lat0 = *this->lat0;
+    const size_t sizeA1 = index_A1[TA].count_size;
+    const size_t sizeA2 = index_A2[TA].count_size;
+    const size_t sizeB = index_B[TB].count_size;
+    for(int i=0; i<m.size(); ++i)
+    {
+        switch(matrix_order)
+        {
+            case Matrix_Order::A1A2B: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB});	break;
+            case Matrix_Order::A1BA2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB, sizeA2});	break;
+            case Matrix_Order::BA1A2: m[i] = RI::Tensor<Tdata>({sizeB, sizeA1, sizeA2});	break;
+            case Matrix_Order::BA2A1: m[i] = RI::Tensor<Tdata>({sizeB, sizeA2, sizeA1});	break;
+            case Matrix_Order::A2A1B: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB});	break;
+            case Matrix_Order::A2BA1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB, sizeA1});	break;
+            default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+        }
+    }
 
-	for( const auto &co3 : center2_orb21_s.at(TA).at(TB) )
-	{
-		const int LA1 = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA1 = co4.first;
-			for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LA2 = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NA2 = co6.first;
-						for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
-						{
-							for( const auto &co7 : co6.second )
-							{
-								const int LB = co7.first;
-								for( const auto &co8 : co7.second )
-								{
-									const size_t NB = co8.first;
-									for( size_t MB=0; MB!=2*LB+1; ++MB )
-									{
-										const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co8.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB ));
-										const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
-										const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
-										const size_t iB = index_B[TB][LB][NB][MB];
-										for(size_t i=0; i<m.size(); ++i)
-										{
-											switch(matrix_order)
-											{
-												case Matrix_Order::A1A2B:	m[i](iA1,iA2,iB) = grad_overlap[i];	break;
-												case Matrix_Order::A1BA2:	m[i](iA1,iB,iA2) = grad_overlap[i];	break;
-												case Matrix_Order::A2A1B:	m[i](iA2,iA1,iB) = grad_overlap[i];	break;
-												case Matrix_Order::A2BA1:	m[i](iA2,iB,iA1) = grad_overlap[i];	break;
-												case Matrix_Order::BA1A2:	m[i](iB,iA1,iA2) = grad_overlap[i];	break;
-												case Matrix_Order::BA2A1:	m[i](iB,iA2,iA1) = grad_overlap[i];	break;
-												default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-											}
-										}
-									}
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    for( const auto &co3 : center2_orb21_s.at(TA).at(TB) )
+    {
+        const int LA1 = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA1 = co4.first;
+            for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LA2 = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NA2 = co6.first;
+                        for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
+                        {
+                            for( const auto &co7 : co6.second )
+                            {
+                                const int LB = co7.first;
+                                for( const auto &co8 : co7.second )
+                                {
+                                    const size_t NB = co8.first;
+                                    for( size_t MB=0; MB!=2*LB+1; ++MB )
+                                    {
+                                        const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co8.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB ));
+                                        const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
+                                        const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
+                                        const size_t iB = index_B[TB][LB][NB][MB];
+                                        for(size_t i=0; i<m.size(); ++i)
+                                        {
+                                            switch(matrix_order)
+                                            {
+                                                case Matrix_Order::A1A2B:	m[i](iA1,iA2,iB) = grad_overlap[i];	break;
+                                                case Matrix_Order::A1BA2:	m[i](iA1,iB,iA2) = grad_overlap[i];	break;
+                                                case Matrix_Order::A2A1B:	m[i](iA2,iA1,iB) = grad_overlap[i];	break;
+                                                case Matrix_Order::A2BA1:	m[i](iA2,iB,iA1) = grad_overlap[i];	break;
+                                                case Matrix_Order::BA1A2:	m[i](iB,iA1,iA2) = grad_overlap[i];	break;
+                                                case Matrix_Order::BA2A1:	m[i](iB,iA2,iA1) = grad_overlap[i];	break;
+                                                default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 template <typename Tdata>
 std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::vector<RI::Tensor<Tdata>>>>>> Matrix_Orbs21::cal_overlap_matrix_all(
-	const UnitCell &ucell,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B) const
+    const UnitCell &ucell,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B) const
 {
-	ModuleBase::TITLE("Matrix_Orbs21","cal_overlap_matrix");
+    ModuleBase::TITLE("Matrix_Orbs21","cal_overlap_matrix");
 
-	std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<Tdata>>>>>> matrixes;
+    std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,std::vector<RI::Tensor<Tdata>>>>>> matrixes;
 
-	for( const auto &co1 : center2_orb21_s )
-	{
-		const size_t TA = co1.first;
-		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
-		{
-			const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
+    for( const auto &co1 : center2_orb21_s )
+    {
+        const size_t TA = co1.first;
+        for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
+        {
+            const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
 
-			for( const auto &co2 : co1.second )
-			{
-				const size_t TB = co2.first;
-				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
-				{
-					const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
+            for( const auto &co2 : co1.second )
+            {
+                const size_t TB = co2.first;
+                for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
+                {
+                    const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
 
-					const RI::Tensor<Tdata> &&m = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_A1, index_A2, index_B, Matrix_Order::A2BA1 );
-					matrixes[TA][IA][TB][IB].resize(2);
-					matrixes[TA][IA][TB][IB][0] = std::move(m);
-					const RI::Tensor<Tdata> &&n = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_A1, index_A2, index_B, Matrix_Order::BA2A1 );
-					matrixes[TB][IB][TA][IA].resize(2);
-					matrixes[TB][IB][TA][IA][1] = std::move(n);
+                    const RI::Tensor<Tdata> &&m = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_A1, index_A2, index_B, Matrix_Order::A2BA1 );
+                    matrixes[TA][IA][TB][IB].resize(2);
+                    matrixes[TA][IA][TB][IB][0] = std::move(m);
+                    const RI::Tensor<Tdata> &&n = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_A1, index_A2, index_B, Matrix_Order::BA2A1 );
+                    matrixes[TB][IB][TA][IA].resize(2);
+                    matrixes[TB][IB][TA][IA][1] = std::move(n);
                 }
-			}
-		}
+            }
+        }
     }
-	// matrixes[T][I][T][I][0] = matrixes[T][I][T][I][1], so delete repeat
+    // matrixes[T][I][T][I][0] = matrixes[T][I][T][I][1], so delete repeat
     for (auto m1 : matrixes)
-	{
-		const size_t T = m1.first;
-		for( auto m2 : m1.second )
-		{
-			const size_t I = m2.first;
-			matrixes[T][I][T][I].resize(1);
-		}
-	}
+    {
+        const size_t T = m1.first;
+        for( auto m2 : m1.second )
+        {
+            const size_t I = m2.first;
+            matrixes[T][I][T][I].resize(1);
+        }
+    }
 
-	return matrixes;
+    return matrixes;
 }
 #endif
diff --git a/source/source_lcao/module_ri/matrix_orbs22.hpp b/source/source_lcao/module_ri/matrix_orbs22.hpp
index 8df841616d8..972f61e0add 100644
--- a/source/source_lcao/module_ri/matrix_orbs22.hpp
+++ b/source/source_lcao/module_ri/matrix_orbs22.hpp
@@ -11,302 +11,302 @@
 
 template<typename Tdata>
 RI::Tensor<Tdata> Matrix_Orbs22::cal_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B2,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B2,
+    const Matrix_Order &matrix_order) const
 {
-	const double lat0 = *this->lat0;
-	RI::Tensor<Tdata> m;
-	const size_t sizeA1 = index_A1[TA].count_size;
-	const size_t sizeA2 = index_A2[TA].count_size;
-	const size_t sizeB1 = index_B1[TB].count_size;
-	const size_t sizeB2 = index_B2[TB].count_size;
-	switch(matrix_order)
-	{
-		case Matrix_Order::A1A2B1B2: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB1, sizeB2});	break;
-		case Matrix_Order::A1A2B2B1: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB2, sizeB1});	break;
-		case Matrix_Order::A1B1A2B2: m = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeA2, sizeB2});	break;
-		case Matrix_Order::A1B1B2A2: m = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeB2, sizeA2});	break;
-		case Matrix_Order::A1B2A2B1: m = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeA2, sizeB1});	break;
-		case Matrix_Order::A1B2B1A2: m = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeB1, sizeA2});	break;
-		case Matrix_Order::A2A1B1B2: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB1, sizeB2});	break;
-		case Matrix_Order::A2A1B2B1: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB2, sizeB1});	break;
-		case Matrix_Order::A2B1A1B2: m = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeA1, sizeB2});	break;
-		case Matrix_Order::A2B1B2A1: m = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeB2, sizeA1});	break;
-		case Matrix_Order::A2B2A1B1: m = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeA1, sizeB1});	break;
-		case Matrix_Order::A2B2B1A1: m = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeB1, sizeA1});	break;
-		case Matrix_Order::B1A1A2B2: m = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeA2, sizeB2});	break;
-		case Matrix_Order::B1A1B2A2: m = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeB2, sizeA2});	break;
-		case Matrix_Order::B1A2A1B2: m = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeA1, sizeB2});	break;
-		case Matrix_Order::B1A2B2A1: m = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeB2, sizeA1});	break;
-		case Matrix_Order::B1B2A1A2: m = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA1, sizeA2});	break;
-		case Matrix_Order::B1B2A2A1: m = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA2, sizeA1});	break;
-		case Matrix_Order::B2A1A2B1: m = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeA2, sizeB1});	break;
-		case Matrix_Order::B2A1B1A2: m = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeB1, sizeA2});	break;
-		case Matrix_Order::B2A2A1B1: m = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeA1, sizeB1});	break;
-		case Matrix_Order::B2A2B1A1: m = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeB1, sizeA1});	break;
-		case Matrix_Order::B2B1A1A2: m = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA1, sizeA2});	break;
-		case Matrix_Order::B2B1A2A1: m = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA2, sizeA1});	break;
-		default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    const double lat0 = *this->lat0;
+    RI::Tensor<Tdata> m;
+    const size_t sizeA1 = index_A1[TA].count_size;
+    const size_t sizeA2 = index_A2[TA].count_size;
+    const size_t sizeB1 = index_B1[TB].count_size;
+    const size_t sizeB2 = index_B2[TB].count_size;
+    switch(matrix_order)
+    {
+        case Matrix_Order::A1A2B1B2: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB1, sizeB2});	break;
+        case Matrix_Order::A1A2B2B1: m = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB2, sizeB1});	break;
+        case Matrix_Order::A1B1A2B2: m = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeA2, sizeB2});	break;
+        case Matrix_Order::A1B1B2A2: m = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeB2, sizeA2});	break;
+        case Matrix_Order::A1B2A2B1: m = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeA2, sizeB1});	break;
+        case Matrix_Order::A1B2B1A2: m = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeB1, sizeA2});	break;
+        case Matrix_Order::A2A1B1B2: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB1, sizeB2});	break;
+        case Matrix_Order::A2A1B2B1: m = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB2, sizeB1});	break;
+        case Matrix_Order::A2B1A1B2: m = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeA1, sizeB2});	break;
+        case Matrix_Order::A2B1B2A1: m = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeB2, sizeA1});	break;
+        case Matrix_Order::A2B2A1B1: m = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeA1, sizeB1});	break;
+        case Matrix_Order::A2B2B1A1: m = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeB1, sizeA1});	break;
+        case Matrix_Order::B1A1A2B2: m = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeA2, sizeB2});	break;
+        case Matrix_Order::B1A1B2A2: m = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeB2, sizeA2});	break;
+        case Matrix_Order::B1A2A1B2: m = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeA1, sizeB2});	break;
+        case Matrix_Order::B1A2B2A1: m = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeB2, sizeA1});	break;
+        case Matrix_Order::B1B2A1A2: m = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA1, sizeA2});	break;
+        case Matrix_Order::B1B2A2A1: m = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA2, sizeA1});	break;
+        case Matrix_Order::B2A1A2B1: m = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeA2, sizeB1});	break;
+        case Matrix_Order::B2A1B1A2: m = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeB1, sizeA2});	break;
+        case Matrix_Order::B2A2A1B1: m = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeA1, sizeB1});	break;
+        case Matrix_Order::B2A2B1A1: m = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeB1, sizeA1});	break;
+        case Matrix_Order::B2B1A1A2: m = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA1, sizeA2});	break;
+        case Matrix_Order::B2B1A2A1: m = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA2, sizeA1});	break;
+        default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 
-	for( const auto &co3 : center2_orb22_s.at(TA).at(TB) )
-	{
-		const int LA1 = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA1 = co4.first;
-			for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LA2 = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NA2 = co6.first;
-						for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
-						{
-							for( const auto &co7 : co6.second )
-							{
-								const int LB1 = co7.first;
-								for( const auto &co8 : co7.second )
-								{
-									const size_t NB1 = co8.first;
-									for( size_t MB1=0; MB1!=2*LB1+1; ++MB1 )
-									{
-										for( const auto &co9 : co8.second )
-										{
-											const int LB2 = co9.first;
-											for( const auto &co10 : co9.second )
-											{
-												const size_t NB2 = co10.first;
-												for( size_t MB2=0; MB2!=2*LB2+1; ++MB2 )
-												{
-													const Tdata overlap = co10.second.cal_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 );
-													const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
-													const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
-													const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
-													const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
-													switch(matrix_order)
-													{
-														case Matrix_Order::A1A2B1B2:	m(iA1,iA2,iB1,iB2) = overlap;	break;
-														case Matrix_Order::A1A2B2B1:	m(iA1,iA2,iB2,iB1) = overlap;	break;
-														case Matrix_Order::A1B1A2B2:	m(iA1,iB1,iA2,iB2) = overlap;	break;
-														case Matrix_Order::A1B1B2A2:	m(iA1,iB1,iB2,iA2) = overlap;	break;
-														case Matrix_Order::A1B2A2B1:	m(iA1,iB2,iA2,iB1) = overlap;	break;
-														case Matrix_Order::A1B2B1A2:	m(iA1,iB2,iB1,iA2) = overlap;	break;
-														case Matrix_Order::A2A1B1B2:	m(iA2,iA1,iB1,iB2) = overlap;	break;
-														case Matrix_Order::A2A1B2B1:	m(iA2,iA1,iB2,iB1) = overlap;	break;
-														case Matrix_Order::A2B1A1B2:	m(iA2,iB1,iA1,iB2) = overlap;	break;
-														case Matrix_Order::A2B1B2A1:	m(iA2,iB1,iB2,iA1) = overlap;	break;
-														case Matrix_Order::A2B2A1B1:	m(iA2,iB2,iA1,iB1) = overlap;	break;
-														case Matrix_Order::A2B2B1A1:	m(iA2,iB2,iB1,iA1) = overlap;	break;
-														case Matrix_Order::B1A1A2B2:	m(iB1,iA1,iA2,iB2) = overlap;	break;
-														case Matrix_Order::B1A1B2A2:	m(iB1,iA1,iB2,iA2) = overlap;	break;
-														case Matrix_Order::B1A2A1B2:	m(iB1,iA2,iA1,iB2) = overlap;	break;
-														case Matrix_Order::B1A2B2A1:	m(iB1,iA2,iB2,iA1) = overlap;	break;
-														case Matrix_Order::B1B2A1A2:	m(iB1,iB2,iA1,iA2) = overlap;	break;
-														case Matrix_Order::B1B2A2A1:	m(iB1,iB2,iA2,iA1) = overlap;	break;
-														case Matrix_Order::B2A1A2B1:	m(iB2,iA1,iA2,iB1) = overlap;	break;
-														case Matrix_Order::B2A1B1A2:	m(iB2,iA1,iB1,iA2) = overlap;	break;
-														case Matrix_Order::B2A2A1B1:	m(iB2,iA2,iA1,iB1) = overlap;	break;
-														case Matrix_Order::B2A2B1A1:	m(iB2,iA2,iB1,iA1) = overlap;	break;
-														case Matrix_Order::B2B1A1A2:	m(iB2,iB1,iA1,iA2) = overlap;	break;
-														case Matrix_Order::B2B1A2A1:	m(iB2,iB1,iA2,iA1) = overlap;	break;
-														default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-													}
-												}
-											}
-										}
-									}
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    for( const auto &co3 : center2_orb22_s.at(TA).at(TB) )
+    {
+        const int LA1 = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA1 = co4.first;
+            for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LA2 = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NA2 = co6.first;
+                        for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
+                        {
+                            for( const auto &co7 : co6.second )
+                            {
+                                const int LB1 = co7.first;
+                                for( const auto &co8 : co7.second )
+                                {
+                                    const size_t NB1 = co8.first;
+                                    for( size_t MB1=0; MB1!=2*LB1+1; ++MB1 )
+                                    {
+                                        for( const auto &co9 : co8.second )
+                                        {
+                                            const int LB2 = co9.first;
+                                            for( const auto &co10 : co9.second )
+                                            {
+                                                const size_t NB2 = co10.first;
+                                                for( size_t MB2=0; MB2!=2*LB2+1; ++MB2 )
+                                                {
+                                                    const Tdata overlap = co10.second.cal_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 );
+                                                    const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
+                                                    const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
+                                                    const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
+                                                    const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
+                                                    switch(matrix_order)
+                                                    {
+                                                        case Matrix_Order::A1A2B1B2:	m(iA1,iA2,iB1,iB2) = overlap;	break;
+                                                        case Matrix_Order::A1A2B2B1:	m(iA1,iA2,iB2,iB1) = overlap;	break;
+                                                        case Matrix_Order::A1B1A2B2:	m(iA1,iB1,iA2,iB2) = overlap;	break;
+                                                        case Matrix_Order::A1B1B2A2:	m(iA1,iB1,iB2,iA2) = overlap;	break;
+                                                        case Matrix_Order::A1B2A2B1:	m(iA1,iB2,iA2,iB1) = overlap;	break;
+                                                        case Matrix_Order::A1B2B1A2:	m(iA1,iB2,iB1,iA2) = overlap;	break;
+                                                        case Matrix_Order::A2A1B1B2:	m(iA2,iA1,iB1,iB2) = overlap;	break;
+                                                        case Matrix_Order::A2A1B2B1:	m(iA2,iA1,iB2,iB1) = overlap;	break;
+                                                        case Matrix_Order::A2B1A1B2:	m(iA2,iB1,iA1,iB2) = overlap;	break;
+                                                        case Matrix_Order::A2B1B2A1:	m(iA2,iB1,iB2,iA1) = overlap;	break;
+                                                        case Matrix_Order::A2B2A1B1:	m(iA2,iB2,iA1,iB1) = overlap;	break;
+                                                        case Matrix_Order::A2B2B1A1:	m(iA2,iB2,iB1,iA1) = overlap;	break;
+                                                        case Matrix_Order::B1A1A2B2:	m(iB1,iA1,iA2,iB2) = overlap;	break;
+                                                        case Matrix_Order::B1A1B2A2:	m(iB1,iA1,iB2,iA2) = overlap;	break;
+                                                        case Matrix_Order::B1A2A1B2:	m(iB1,iA2,iA1,iB2) = overlap;	break;
+                                                        case Matrix_Order::B1A2B2A1:	m(iB1,iA2,iB2,iA1) = overlap;	break;
+                                                        case Matrix_Order::B1B2A1A2:	m(iB1,iB2,iA1,iA2) = overlap;	break;
+                                                        case Matrix_Order::B1B2A2A1:	m(iB1,iB2,iA2,iA1) = overlap;	break;
+                                                        case Matrix_Order::B2A1A2B1:	m(iB2,iA1,iA2,iB1) = overlap;	break;
+                                                        case Matrix_Order::B2A1B1A2:	m(iB2,iA1,iB1,iA2) = overlap;	break;
+                                                        case Matrix_Order::B2A2A1B1:	m(iB2,iA2,iA1,iB1) = overlap;	break;
+                                                        case Matrix_Order::B2A2B1A1:	m(iB2,iA2,iB1,iA1) = overlap;	break;
+                                                        case Matrix_Order::B2B1A1A2:	m(iB2,iB1,iA1,iA2) = overlap;	break;
+                                                        case Matrix_Order::B2B1A2A1:	m(iB2,iB1,iA2,iA1) = overlap;	break;
+                                                        default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                                                    }
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 template<typename Tdata>
 std::array<RI::Tensor<Tdata>,3> Matrix_Orbs22::cal_grad_overlap_matrix(
-	const size_t TA,
-	const size_t TB,
-	const ModuleBase::Vector3<double> &tauA,
-	const ModuleBase::Vector3<double> &tauB,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B2,
-	const Matrix_Order &matrix_order) const
+    const size_t TA,
+    const size_t TB,
+    const ModuleBase::Vector3<double> &tauA,
+    const ModuleBase::Vector3<double> &tauB,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B2,
+    const Matrix_Order &matrix_order) const
 {
-	std::array<RI::Tensor<Tdata>,3> m;
-	const size_t sizeA1 = index_A1[TA].count_size;
-	const size_t sizeA2 = index_A2[TA].count_size;
-	const size_t sizeB1 = index_B1[TB].count_size;
-	const size_t sizeB2 = index_B2[TB].count_size;
-	for(int i=0; i<m.size(); ++i)
-	{
-		switch(matrix_order)
-		{
-			case Matrix_Order::A1A2B1B2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB1, sizeB2});	break;
-			case Matrix_Order::A1A2B2B1: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB2, sizeB1});	break;
-			case Matrix_Order::A1B1A2B2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeA2, sizeB2});	break;
-			case Matrix_Order::A1B1B2A2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeB2, sizeA2});	break;
-			case Matrix_Order::A1B2A2B1: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeA2, sizeB1});	break;
-			case Matrix_Order::A1B2B1A2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeB1, sizeA2});	break;
-			case Matrix_Order::A2A1B1B2: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB1, sizeB2});	break;
-			case Matrix_Order::A2A1B2B1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB2, sizeB1});	break;
-			case Matrix_Order::A2B1A1B2: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeA1, sizeB2});	break;
-			case Matrix_Order::A2B1B2A1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeB2, sizeA1});	break;
-			case Matrix_Order::A2B2A1B1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeA1, sizeB1});	break;
-			case Matrix_Order::A2B2B1A1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeB1, sizeA1});	break;
-			case Matrix_Order::B1A1A2B2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeA2, sizeB2});	break;
-			case Matrix_Order::B1A1B2A2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeB2, sizeA2});	break;
-			case Matrix_Order::B1A2A1B2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeA1, sizeB2});	break;
-			case Matrix_Order::B1A2B2A1: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeB2, sizeA1});	break;
-			case Matrix_Order::B1B2A1A2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA1, sizeA2});	break;
-			case Matrix_Order::B1B2A2A1: m[i] = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA2, sizeA1});	break;
-			case Matrix_Order::B2A1A2B1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeA2, sizeB1});	break;
-			case Matrix_Order::B2A1B1A2: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeB1, sizeA2});	break;
-			case Matrix_Order::B2A2A1B1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeA1, sizeB1});	break;
-			case Matrix_Order::B2A2B1A1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeB1, sizeA1});	break;
-			case Matrix_Order::B2B1A1A2: m[i] = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA1, sizeA2});	break;
-			case Matrix_Order::B2B1A2A1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA2, sizeA1});	break;
-			default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-		}
-	}
-	const double lat0 = *this->lat0;
-	for( const auto &co3 : center2_orb22_s.at(TA).at(TB) )
-	{
-		const int LA1 = co3.first;
-		for( const auto &co4 : co3.second )
-		{
-			const size_t NA1 = co4.first;
-			for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
-			{
-				for( const auto &co5 : co4.second )
-				{
-					const int LA2 = co5.first;
-					for( const auto &co6 : co5.second )
-					{
-						const size_t NA2 = co6.first;
-						for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
-						{
-							for( const auto &co7 : co6.second )
-							{
-								const int LB1 = co7.first;
-								for( const auto &co8 : co7.second )
-								{
-									const size_t NB1 = co8.first;
-									for( size_t MB1=0; MB1!=2*LB1+1; ++MB1 )
-									{
-										for( const auto &co9 : co8.second )
-										{
-											const int LB2 = co9.first;
-											for( const auto &co10 : co9.second )
-											{
-												const size_t NB2 = co10.first;
-												for( size_t MB2=0; MB2!=2*LB2+1; ++MB2 )
-												{
-													const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co10.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 ));
-													const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
-													const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
-													const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
-													const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
-													for(size_t i=0; i<m.size(); ++i)
-													{
-														switch(matrix_order)
-														{
-															case Matrix_Order::A1A2B1B2:	m[i](iA1,iA2,iB1,iB2) = grad_overlap;	break;
-															case Matrix_Order::A1A2B2B1:	m[i](iA1,iA2,iB2,iB1) = grad_overlap;	break;
-															case Matrix_Order::A1B1A2B2:	m[i](iA1,iB1,iA2,iB2) = grad_overlap;	break;
-															case Matrix_Order::A1B1B2A2:	m[i](iA1,iB1,iB2,iA2) = grad_overlap;	break;
-															case Matrix_Order::A1B2A2B1:	m[i](iA1,iB2,iA2,iB1) = grad_overlap;	break;
-															case Matrix_Order::A1B2B1A2:	m[i](iA1,iB2,iB1,iA2) = grad_overlap;	break;
-															case Matrix_Order::A2A1B1B2:	m[i](iA2,iA1,iB1,iB2) = grad_overlap;	break;
-															case Matrix_Order::A2A1B2B1:	m[i](iA2,iA1,iB2,iB1) = grad_overlap;	break;
-															case Matrix_Order::A2B1A1B2:	m[i](iA2,iB1,iA1,iB2) = grad_overlap;	break;
-															case Matrix_Order::A2B1B2A1:	m[i](iA2,iB1,iB2,iA1) = grad_overlap;	break;
-															case Matrix_Order::A2B2A1B1:	m[i](iA2,iB2,iA1,iB1) = grad_overlap;	break;
-															case Matrix_Order::A2B2B1A1:	m[i](iA2,iB2,iB1,iA1) = grad_overlap;	break;
-															case Matrix_Order::B1A1A2B2:	m[i](iB1,iA1,iA2,iB2) = grad_overlap;	break;
-															case Matrix_Order::B1A1B2A2:	m[i](iB1,iA1,iB2,iA2) = grad_overlap;	break;
-															case Matrix_Order::B1A2A1B2:	m[i](iB1,iA2,iA1,iB2) = grad_overlap;	break;
-															case Matrix_Order::B1A2B2A1:	m[i](iB1,iA2,iB2,iA1) = grad_overlap;	break;
-															case Matrix_Order::B1B2A1A2:	m[i](iB1,iB2,iA1,iA2) = grad_overlap;	break;
-															case Matrix_Order::B1B2A2A1:	m[i](iB1,iB2,iA2,iA1) = grad_overlap;	break;
-															case Matrix_Order::B2A1A2B1:	m[i](iB2,iA1,iA2,iB1) = grad_overlap;	break;
-															case Matrix_Order::B2A1B1A2:	m[i](iB2,iA1,iB1,iA2) = grad_overlap;	break;
-															case Matrix_Order::B2A2A1B1:	m[i](iB2,iA2,iA1,iB1) = grad_overlap;	break;
-															case Matrix_Order::B2A2B1A1:	m[i](iB2,iA2,iB1,iA1) = grad_overlap;	break;
-															case Matrix_Order::B2B1A1A2:	m[i](iB2,iB1,iA1,iA2) = grad_overlap;	break;
-															case Matrix_Order::B2B1A2A1:	m[i](iB2,iB1,iA2,iA1) = grad_overlap;	break;
-															default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-														}
-													}
-												}
-											}
-										}
-									}
-								}
-							}
-						}
-					}
-				}
-			}
-		}
-	}
-	return m;
+    std::array<RI::Tensor<Tdata>,3> m;
+    const size_t sizeA1 = index_A1[TA].count_size;
+    const size_t sizeA2 = index_A2[TA].count_size;
+    const size_t sizeB1 = index_B1[TB].count_size;
+    const size_t sizeB2 = index_B2[TB].count_size;
+    for(int i=0; i<m.size(); ++i)
+    {
+        switch(matrix_order)
+        {
+            case Matrix_Order::A1A2B1B2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB1, sizeB2});	break;
+            case Matrix_Order::A1A2B2B1: m[i] = RI::Tensor<Tdata>({sizeA1, sizeA2, sizeB2, sizeB1});	break;
+            case Matrix_Order::A1B1A2B2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeA2, sizeB2});	break;
+            case Matrix_Order::A1B1B2A2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB1, sizeB2, sizeA2});	break;
+            case Matrix_Order::A1B2A2B1: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeA2, sizeB1});	break;
+            case Matrix_Order::A1B2B1A2: m[i] = RI::Tensor<Tdata>({sizeA1, sizeB2, sizeB1, sizeA2});	break;
+            case Matrix_Order::A2A1B1B2: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB1, sizeB2});	break;
+            case Matrix_Order::A2A1B2B1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeA1, sizeB2, sizeB1});	break;
+            case Matrix_Order::A2B1A1B2: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeA1, sizeB2});	break;
+            case Matrix_Order::A2B1B2A1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB1, sizeB2, sizeA1});	break;
+            case Matrix_Order::A2B2A1B1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeA1, sizeB1});	break;
+            case Matrix_Order::A2B2B1A1: m[i] = RI::Tensor<Tdata>({sizeA2, sizeB2, sizeB1, sizeA1});	break;
+            case Matrix_Order::B1A1A2B2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeA2, sizeB2});	break;
+            case Matrix_Order::B1A1B2A2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA1, sizeB2, sizeA2});	break;
+            case Matrix_Order::B1A2A1B2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeA1, sizeB2});	break;
+            case Matrix_Order::B1A2B2A1: m[i] = RI::Tensor<Tdata>({sizeB1, sizeA2, sizeB2, sizeA1});	break;
+            case Matrix_Order::B1B2A1A2: m[i] = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA1, sizeA2});	break;
+            case Matrix_Order::B1B2A2A1: m[i] = RI::Tensor<Tdata>({sizeB1, sizeB2, sizeA2, sizeA1});	break;
+            case Matrix_Order::B2A1A2B1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeA2, sizeB1});	break;
+            case Matrix_Order::B2A1B1A2: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA1, sizeB1, sizeA2});	break;
+            case Matrix_Order::B2A2A1B1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeA1, sizeB1});	break;
+            case Matrix_Order::B2A2B1A1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeA2, sizeB1, sizeA1});	break;
+            case Matrix_Order::B2B1A1A2: m[i] = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA1, sizeA2});	break;
+            case Matrix_Order::B2B1A2A1: m[i] = RI::Tensor<Tdata>({sizeB2, sizeB1, sizeA2, sizeA1});	break;
+            default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+        }
+    }
+    const double lat0 = *this->lat0;
+    for( const auto &co3 : center2_orb22_s.at(TA).at(TB) )
+    {
+        const int LA1 = co3.first;
+        for( const auto &co4 : co3.second )
+        {
+            const size_t NA1 = co4.first;
+            for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 )
+            {
+                for( const auto &co5 : co4.second )
+                {
+                    const int LA2 = co5.first;
+                    for( const auto &co6 : co5.second )
+                    {
+                        const size_t NA2 = co6.first;
+                        for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 )
+                        {
+                            for( const auto &co7 : co6.second )
+                            {
+                                const int LB1 = co7.first;
+                                for( const auto &co8 : co7.second )
+                                {
+                                    const size_t NB1 = co8.first;
+                                    for( size_t MB1=0; MB1!=2*LB1+1; ++MB1 )
+                                    {
+                                        for( const auto &co9 : co8.second )
+                                        {
+                                            const int LB2 = co9.first;
+                                            for( const auto &co10 : co9.second )
+                                            {
+                                                const size_t NB2 = co10.first;
+                                                for( size_t MB2=0; MB2!=2*LB2+1; ++MB2 )
+                                                {
+                                                    const std::array<double,3> grad_overlap = RI_Util::Vector3_to_array3(co10.second.cal_grad_overlap( tauA*lat0, tauB*lat0, MA1, MA2, MB1, MB2 ));
+                                                    const size_t iA1 = index_A1[TA][LA1][NA1][MA1];
+                                                    const size_t iA2 = index_A2[TA][LA2][NA2][MA2];
+                                                    const size_t iB1 = index_B1[TB][LB1][NB1][MB1];
+                                                    const size_t iB2 = index_B2[TB][LB2][NB2][MB2];
+                                                    for(size_t i=0; i<m.size(); ++i)
+                                                    {
+                                                        switch(matrix_order)
+                                                        {
+                                                            case Matrix_Order::A1A2B1B2:	m[i](iA1,iA2,iB1,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::A1A2B2B1:	m[i](iA1,iA2,iB2,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::A1B1A2B2:	m[i](iA1,iB1,iA2,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::A1B1B2A2:	m[i](iA1,iB1,iB2,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::A1B2A2B1:	m[i](iA1,iB2,iA2,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::A1B2B1A2:	m[i](iA1,iB2,iB1,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::A2A1B1B2:	m[i](iA2,iA1,iB1,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::A2A1B2B1:	m[i](iA2,iA1,iB2,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::A2B1A1B2:	m[i](iA2,iB1,iA1,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::A2B1B2A1:	m[i](iA2,iB1,iB2,iA1) = grad_overlap;	break;
+                                                            case Matrix_Order::A2B2A1B1:	m[i](iA2,iB2,iA1,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::A2B2B1A1:	m[i](iA2,iB2,iB1,iA1) = grad_overlap;	break;
+                                                            case Matrix_Order::B1A1A2B2:	m[i](iB1,iA1,iA2,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::B1A1B2A2:	m[i](iB1,iA1,iB2,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::B1A2A1B2:	m[i](iB1,iA2,iA1,iB2) = grad_overlap;	break;
+                                                            case Matrix_Order::B1A2B2A1:	m[i](iB1,iA2,iB2,iA1) = grad_overlap;	break;
+                                                            case Matrix_Order::B1B2A1A2:	m[i](iB1,iB2,iA1,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::B1B2A2A1:	m[i](iB1,iB2,iA2,iA1) = grad_overlap;	break;
+                                                            case Matrix_Order::B2A1A2B1:	m[i](iB2,iA1,iA2,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::B2A1B1A2:	m[i](iB2,iA1,iB1,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::B2A2A1B1:	m[i](iB2,iA2,iA1,iB1) = grad_overlap;	break;
+                                                            case Matrix_Order::B2A2B1A1:	m[i](iB2,iA2,iB1,iA1) = grad_overlap;	break;
+                                                            case Matrix_Order::B2B1A1A2:	m[i](iB2,iB1,iA1,iA2) = grad_overlap;	break;
+                                                            case Matrix_Order::B2B1A2A1:	m[i](iB2,iB1,iA2,iA1) = grad_overlap;	break;
+                                                            default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+                                                        }
+                                                    }
+                                                }
+                                            }
+                                        }
+                                    }
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    return m;
 }
 
 // 4-parameter interface, for opt_orb
 template<typename Tdata>
 std::map < size_t, std::map<size_t, std::map<size_t, std::map<size_t, RI::Tensor<Tdata>>>>> Matrix_Orbs22::cal_overlap_matrix_all(
-	const UnitCell &ucell,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
-	const ModuleBase::Element_Basis_Index::IndexLNM &index_B2 ) const
+    const UnitCell &ucell,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_A2,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B1,
+    const ModuleBase::Element_Basis_Index::IndexLNM &index_B2 ) const
 {
-	std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t, RI::Tensor<Tdata>>>>> matrixes;
+    std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t, RI::Tensor<Tdata>>>>> matrixes;
 
-	for( const auto &co1 : center2_orb22_s )
-	{
-		const size_t TA = co1.first;
-		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
-		{
-			const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
+    for( const auto &co1 : center2_orb22_s )
+    {
+        const size_t TA = co1.first;
+        for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
+        {
+            const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
 
-			for( const auto &co2 : co1.second )
-			{
-				const size_t TB = co2.first;
-				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
-				{
-					const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
+            for( const auto &co2 : co1.second )
+            {
+                const size_t TB = co2.first;
+                for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
+                {
+                    const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
 
-					matrixes[TA][IA][TB][IB] = cal_overlap_matrix<Tdata>(
-						TA,
-						TB,
-						ucell.atoms[TA].tau[IA],
-						ucell.atoms[TB].tau[IB],
-						index_A1,
-						index_A2,
-						index_B1,
-						index_B2,
-						Matrix_Order::A1B1A2B2);
-				}
-			}
-		}
-	}
-	return matrixes;
+                    matrixes[TA][IA][TB][IB] = cal_overlap_matrix<Tdata>(
+                        TA,
+                        TB,
+                        ucell.atoms[TA].tau[IA],
+                        ucell.atoms[TB].tau[IB],
+                        index_A1,
+                        index_A2,
+                        index_B1,
+                        index_B2,
+                        Matrix_Order::A1B1A2B2);
+                }
+            }
+        }
+    }
+    return matrixes;
 }
 #endif
diff --git a/source/source_lcao/module_ri/mix_dmk_2d.h b/source/source_lcao/module_ri/mix_dmk_2d.h
index 042935ccb74..62c61c49d9b 100644
--- a/source/source_lcao/module_ri/mix_dmk_2d.h
+++ b/source/source_lcao/module_ri/mix_dmk_2d.h
@@ -15,37 +15,37 @@ template <typename Tdata>
 class Mix_DMk_2D
 {
 public:
-	~Mix_DMk_2D<Tdata>();
+    ~Mix_DMk_2D<Tdata>();
 
-	/**
-	 * @brief Sets the number of k-points.
-	 * @param nks Number of k-points.
-	 */
-	void set_nks(const int nks);
+    /**
+     * @brief Sets the number of k-points.
+     * @param nks Number of k-points.
+     */
+    void set_nks(const int nks);
 
-	/**
-	 * @brief Sets the mixing mode.
-	 * @param Mixing Mixing pointer.
-	 */
-	void set_mixing(Base_Mixing::Mixing* mixing_in);
+    /**
+     * @brief Sets the mixing mode.
+     * @param Mixing Mixing pointer.
+     */
+    void set_mixing(Base_Mixing::Mixing* mixing_in);
 
-	/**
-	 * @brief Sets Base_Mixing::Plain_Mixing.
-	 * @param mixing_beta mixing beta for plain mixing.
-	 */
-	void set_mixing_plain(const double& mixing_beta);
+    /**
+     * @brief Sets Base_Mixing::Plain_Mixing.
+     * @param mixing_beta mixing beta for plain mixing.
+     */
+    void set_mixing_plain(const double& mixing_beta);
 
-	/**
-	 * @brief Mixes the density matrix.
-	 * @param dm Density matrix.
-	 * @param flag_restart Flag indicating whether restart mixing.
-	 */
+    /**
+     * @brief Mixes the density matrix.
+     * @param dm Density matrix.
+     * @param flag_restart Flag indicating whether restart mixing.
+     */
     void mix(const std::vector<std::vector<Tdata>>& dm, const bool flag_restart);
 
-	/**
-	 * @brief Returns the density matrix.
-	 * @return Density matrices for each k-points.
-	 */
+    /**
+     * @brief Returns the density matrix.
+     * @return Density matrices for each k-points.
+     */
     std::vector<const std::vector<Tdata>*> get_DMk_out() const;
 
 private:
@@ -61,7 +61,7 @@ class Mix_DMk_2D
 
     std::vector<DMk_Mix_Data> mix_DMk;
     Base_Mixing::Mixing* mixing = nullptr;
-	bool flag_del_mixing = false;
+    bool flag_del_mixing = false;
 };
 
 #endif
diff --git a/source/source_lcao/module_ri/ri_2d_comm.cpp b/source/source_lcao/module_ri/ri_2d_comm.cpp
index 498907a9343..26fe2f2ae2f 100644
--- a/source/source_lcao/module_ri/ri_2d_comm.cpp
+++ b/source/source_lcao/module_ri/ri_2d_comm.cpp
@@ -15,59 +15,59 @@
 auto RI_2D_Comm::get_2D_judge(const UnitCell& ucell, const Parallel_2D& pv)
 -> std::vector<std::tuple<std::set<TA>, std::set<TA>>>
 {
-	ModuleBase::TITLE("RI_2D_Comm","get_2D_judge");
+    ModuleBase::TITLE("RI_2D_Comm","get_2D_judge");
 
-	const std::map<int,int> nspin_b = {{1,1}, {2,1}, {4,2}};
+    const std::map<int,int> nspin_b = {{1,1}, {2,1}, {4,2}};
 
-	std::vector<std::set<TA>> iat0_list(nspin_b.at(PARAM.inp.nspin));
+    std::vector<std::set<TA>> iat0_list(nspin_b.at(PARAM.inp.nspin));
     for (int iwt0_2D = 0; iwt0_2D < pv.nrow; ++iwt0_2D)
-	{
+    {
         const int iwt0 = pv.local2global_row(iwt0_2D);
-		int iat0=0;int iw0_b=0;int is0_b=0;
-		std::tie(iat0,iw0_b,is0_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt0);
-		iat0_list[is0_b].insert(iat0);
-	}
+        int iat0=0;int iw0_b=0;int is0_b=0;
+        std::tie(iat0,iw0_b,is0_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt0);
+        iat0_list[is0_b].insert(iat0);
+    }
 
-	std::vector<std::set<TA>> iat1_list(nspin_b.at(PARAM.inp.nspin));
+    std::vector<std::set<TA>> iat1_list(nspin_b.at(PARAM.inp.nspin));
     for (int iwt1_2D = 0; iwt1_2D < pv.ncol; ++iwt1_2D)
-	{
+    {
         const int iwt1 = pv.local2global_col(iwt1_2D);
-		int iat1=0;int iw1_b=0;int is1_b=0;
-		std::tie(iat1,iw1_b,is1_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt1);
-		iat1_list[is1_b].insert(iat1);
-	}
+        int iat1=0;int iw1_b=0;int is1_b=0;
+        std::tie(iat1,iw1_b,is1_b) = RI_2D_Comm::get_iat_iw_is_block(ucell,iwt1);
+        iat1_list[is1_b].insert(iat1);
+    }
 
-	std::vector<std::tuple<std::set<TA>, std::set<TA>>> judge(PARAM.inp.nspin);
-	switch(PARAM.inp.nspin)
-	{
-		case 1:
-			judge[0] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) );
-			break;
-		case 2:
-			judge[0] = judge[1] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) );
-			break;
-		case 4:
-			for(int is0_b=0; is0_b<2; ++is0_b)
-				for(int is1_b=0; is1_b<2; ++is1_b)
-				{
-					const int is_b = RI_2D_Comm::get_is_block(-1, is0_b, is1_b);
-					judge[is_b] = std::make_tuple( iat0_list[is0_b], iat1_list[is1_b] );
-				}
-			break;
-		default:
-			throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
-	return judge;
+    std::vector<std::tuple<std::set<TA>, std::set<TA>>> judge(PARAM.inp.nspin);
+    switch(PARAM.inp.nspin)
+    {
+        case 1:
+            judge[0] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) );
+            break;
+        case 2:
+            judge[0] = judge[1] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) );
+            break;
+        case 4:
+            for(int is0_b=0; is0_b<2; ++is0_b)
+                for(int is1_b=0; is1_b<2; ++is1_b)
+                {
+                    const int is_b = RI_2D_Comm::get_is_block(-1, is0_b, is1_b);
+                    judge[is_b] = std::make_tuple( iat0_list[is0_b], iat1_list[is1_b] );
+                }
+            break;
+        default:
+            throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
+    return judge;
 }
 
 
 std::vector<int>
 RI_2D_Comm::get_ik_list(const K_Vectors &kv, const int is_k)
 {
-	std::vector<int> ik_list;
-	for(int ik=0; ik<kv.get_nks(); ++ik)
-		if(kv.isk[ik]==is_k)
-			ik_list.push_back(ik);
-	return ik_list;
+    std::vector<int> ik_list;
+    for(int ik=0; ik<kv.get_nks(); ++ik)
+        if(kv.isk[ik]==is_k)
+            ik_list.push_back(ik);
+    return ik_list;
 }
 
diff --git a/source/source_lcao/module_ri/ri_2d_comm.h b/source/source_lcao/module_ri/ri_2d_comm.h
index 9b15fee1578..2e51302f915 100644
--- a/source/source_lcao/module_ri/ri_2d_comm.h
+++ b/source/source_lcao/module_ri/ri_2d_comm.h
@@ -54,8 +54,8 @@ extern std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> split_m2D_kto
     const int nspin,
     const bool spgsym = false);
 
-	// judge[is] = {s0, s1}
-	extern std::vector<std::tuple<std::set<TA>, std::set<TA>>>
+    // judge[is] = {s0, s1}
+    extern std::vector<std::tuple<std::set<TA>, std::set<TA>>>
         get_2D_judge(const UnitCell& ucell, const Parallel_2D& pv);
 
     template<typename Tdata, typename TK>
@@ -78,19 +78,19 @@ extern std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> split_m2D_kto
                       hamilt::HContainer<TR>& HlocR,
                       const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr);
 
-	template<typename Tdata>
-	extern std::vector<std::vector<Tdata>> Hexxs_to_Hk(
-			const K_Vectors &kv,
-			const Parallel_Orbitals &pv,
-			const std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> &Hexxs,
-			const int ik);
-	template<typename Tdata>
-	std::vector<std::vector<Tdata>> pulay_mixing(
-		const Parallel_Orbitals &pv,
-		std::deque<std::vector<std::vector<Tdata>>> &Hk_seq,
-		const std::vector<std::vector<Tdata>> &Hk_new,
-		const double mixing_beta,
-		const std::string mixing_mode);
+    template<typename Tdata>
+    extern std::vector<std::vector<Tdata>> Hexxs_to_Hk(
+            const K_Vectors &kv,
+            const Parallel_Orbitals &pv,
+            const std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> &Hexxs,
+            const int ik);
+    template<typename Tdata>
+    std::vector<std::vector<Tdata>> pulay_mixing(
+        const Parallel_Orbitals &pv,
+        std::deque<std::vector<std::vector<Tdata>>> &Hk_seq,
+        const std::vector<std::vector<Tdata>> &Hk_new,
+        const double mixing_beta,
+        const std::string mixing_mode);
 
     // DM(R) format conversion: the real-space (DM(R)) counterpart of split_m2D_ktoR,
     // and the inverse of add_HexxR. dm_container is DensityMatrix::get_dmr_vec():
@@ -105,11 +105,11 @@ extern std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> split_m2D_kto
         const int nspin);
 
 //private:
-	extern std::vector<int> get_ik_list(const K_Vectors &kv, const int is_k);
-	extern inline std::tuple<int,int,int> get_iat_iw_is_block(const UnitCell& ucell,const int& iwt);
-	extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b);
-	extern inline std::tuple<int,int> split_is_block(const int is_b);
-	extern inline int get_iwt(const UnitCell& ucell, const int iat, const int iw_b, const int is_b);
+    extern std::vector<int> get_ik_list(const K_Vectors &kv, const int is_k);
+    extern inline std::tuple<int,int,int> get_iat_iw_is_block(const UnitCell& ucell,const int& iwt);
+    extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b);
+    extern inline std::tuple<int,int> split_is_block(const int is_b);
+    extern inline int get_iwt(const UnitCell& ucell, const int iat, const int iw_b, const int is_b);
 
     template <typename TA, typename TAC, typename T>
     extern std::map<TA, std::map<TAC, T>> comm_map2_first(const MPI_Comm& mpi_comm,
diff --git a/source/source_lcao/module_ri/ri_2d_comm.hpp b/source/source_lcao/module_ri/ri_2d_comm.hpp
index ead47110b73..692c4925fc9 100644
--- a/source/source_lcao/module_ri/ri_2d_comm.hpp
+++ b/source/source_lcao/module_ri/ri_2d_comm.hpp
@@ -44,15 +44,15 @@ auto RI_2D_Comm::split_m2D_ktoR(const UnitCell& ucell,
                                 const bool spgsym)
 -> std::vector<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>>
 {
-	ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR");
-	ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR");
-	const TC period = RI_Util::get_Born_vonKarmen_period(kv);
+    ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR");
+    ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR");
+    const TC period = RI_Util::get_Born_vonKarmen_period(kv);
     std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> mRs_a2D
         = (period == TC{1, 1, 1})
               ? RI_2D_Comm::split_m2D_ktoR_gamma<Tdata, Tmatrix>(ucell, mks_2D, pv, nspin)
               : RI_2D_Comm::split_m2D_ktoR_k<Tdata, Tmatrix>(ucell, kv, mks_2D, pv, nspin, spgsym);
-	ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR");
-	return mRs_a2D;
+    ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR");
+    return mRs_a2D;
 }
 
 template<typename Tdata, typename Tmatrix>
@@ -62,10 +62,10 @@ auto RI_2D_Comm::split_m2D_ktoR_gamma(const UnitCell& ucell,
                                         const int nspin)
 -> std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>
 {
-	ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR_gamma");
-	ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR_gamma");
+    ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR_gamma");
+    ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR_gamma");
 
-	const std::map<int,int> nspin_k = {{1,1}, {2,2}, {4,1}};
+    const std::map<int,int> nspin_k = {{1,1}, {2,2}, {4,1}};
     const double SPIN_multiple = std::map<int, double>{ {1,0.5}, {2,1}, {4,1} }.at(nspin);							// why?
     const TC cell = {0, 0, 0};
 
@@ -144,8 +144,8 @@ auto RI_2D_Comm::split_m2D_ktoR_gamma(const UnitCell& ucell,
             }
     #endif
 
-	ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR_gamma");
-	return mRs_a2D;
+    ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR_gamma");
+    return mRs_a2D;
 }
 
 template<typename Tdata, typename Tmatrix>
@@ -157,11 +157,11 @@ auto RI_2D_Comm::split_m2D_ktoR_k(const UnitCell& ucell,
                                         const bool spgsym)
 -> std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>>
 {
-	ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR_k");
-	ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR_k");
+    ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR_k");
+    ModuleBase::timer::start("RI_2D_Comm", "split_m2D_ktoR_k");
 
-	const TC period = RI_Util::get_Born_vonKarmen_period(kv);
-	const std::map<int,int> nspin_k = {{1,1}, {2,2}, {4,1}};
+    const TC period = RI_Util::get_Born_vonKarmen_period(kv);
+    const std::map<int,int> nspin_k = {{1,1}, {2,2}, {4,1}};
     const double SPIN_multiple = std::map<int, double>{ {1,0.5}, {2,1}, {4,1} }.at(nspin);							// why?
 
     std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> mRs_a2D(nspin);
@@ -258,100 +258,100 @@ auto RI_2D_Comm::split_m2D_ktoR_k(const UnitCell& ucell,
                     }
         }
     } // end #pragma omp parallel
-	ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR_k");
-	return mRs_a2D;
+    ModuleBase::timer::end("RI_2D_Comm", "split_m2D_ktoR_k");
+    return mRs_a2D;
 }
 
 
 template<typename Tdata, typename TK>
 void RI_2D_Comm::add_Hexx(
     const UnitCell &ucell,
-	const K_Vectors &kv,
-	const int ik,
+    const K_Vectors &kv,
+    const int ik,
     const double alpha,
-	const std::vector<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>> &Hs,
+    const std::vector<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>> &Hs,
     const Parallel_Orbitals& pv,
     TK* hk)
 {
-	ModuleBase::TITLE("RI_2D_Comm","add_Hexx");
-	ModuleBase::timer::start("RI_2D_Comm", "add_Hexx");
-
-	const std::map<int, std::vector<int>> is_list = {{1,{0}}, {2,{kv.isk[ik]}}, {4,{0,1,2,3}}};
-	for(const int is_b : is_list.at(PARAM.inp.nspin))
-	{
-		int is0_b, is1_b;
-		std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is_b);
-		for(const auto &Hs_tmpA : Hs[is_b])
-		{
-			const TA &iat0 = Hs_tmpA.first;
-			for(const auto &Hs_tmpB : Hs_tmpA.second)
-			{
-				const TA &iat1 = Hs_tmpB.first.first;
-				const TC &cell1 = Hs_tmpB.first.second;
+    ModuleBase::TITLE("RI_2D_Comm","add_Hexx");
+    ModuleBase::timer::start("RI_2D_Comm", "add_Hexx");
+
+    const std::map<int, std::vector<int>> is_list = {{1,{0}}, {2,{kv.isk[ik]}}, {4,{0,1,2,3}}};
+    for(const int is_b : is_list.at(PARAM.inp.nspin))
+    {
+        int is0_b, is1_b;
+        std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is_b);
+        for(const auto &Hs_tmpA : Hs[is_b])
+        {
+            const TA &iat0 = Hs_tmpA.first;
+            for(const auto &Hs_tmpB : Hs_tmpA.second)
+            {
+                const TA &iat1 = Hs_tmpB.first.first;
+                const TC &cell1 = Hs_tmpB.first.second;
                 const std::complex<double> frac = alpha
-					* std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*ucell.latvec)) );
-				const RI::Tensor<Tdata> &H = Hs_tmpB.second;
-				for(size_t iw0_b=0; iw0_b<H.shape[0]; ++iw0_b)
-				{
-					const int iwt0 = RI_2D_Comm::get_iwt(ucell,iat0, iw0_b, is0_b);
+                    * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*ucell.latvec)) );
+                const RI::Tensor<Tdata> &H = Hs_tmpB.second;
+                for(size_t iw0_b=0; iw0_b<H.shape[0]; ++iw0_b)
+                {
+                    const int iwt0 = RI_2D_Comm::get_iwt(ucell,iat0, iw0_b, is0_b);
                     if (pv.global2local_row(iwt0) < 0) {
                         continue;
                     }
                     for(size_t iw1_b=0; iw1_b<H.shape[1]; ++iw1_b)
-					{
-						const int iwt1 = RI_2D_Comm::get_iwt(ucell,iat1, iw1_b, is1_b);
+                    {
+                        const int iwt1 = RI_2D_Comm::get_iwt(ucell,iat1, iw1_b, is1_b);
                         if (pv.global2local_col(iwt1) < 0) {
                             continue;
                         }
                         LCAO_domain::set_mat2d(iwt0, iwt1, RI::Global_Func::convert<TK>(H(iw0_b, iw1_b)) * RI::Global_Func::convert<TK>(frac), pv, hk);
-					}
-				}
-			}
-		}
-	}
-	ModuleBase::timer::end("RI_2D_Comm", "add_Hexx");
+                    }
+                }
+            }
+        }
+    }
+    ModuleBase::timer::end("RI_2D_Comm", "add_Hexx");
 }
 
 
 std::tuple<int,int,int>
 RI_2D_Comm::get_iat_iw_is_block(const UnitCell& ucell,const int& iwt)
 {
-	const int iat = ucell.iwt2iat[iwt];
-	const int iw = ucell.iwt2iw[iwt];
-	switch(PARAM.inp.nspin)
-	{
-		case 1: case 2:
-			return std::make_tuple(iat, iw, 0);
-		case 4:
-			return std::make_tuple(iat, iw/2, iw%2);
-		default:
-			throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    const int iat = ucell.iwt2iat[iwt];
+    const int iw = ucell.iwt2iw[iwt];
+    switch(PARAM.inp.nspin)
+    {
+        case 1: case 2:
+            return std::make_tuple(iat, iw, 0);
+        case 4:
+            return std::make_tuple(iat, iw/2, iw%2);
+        default:
+            throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 }
 
 int RI_2D_Comm::get_is_block(const int is_k, const int is_row_b, const int is_col_b)
 {
-	switch(PARAM.inp.nspin)
-	{
-		case 1:		return 0;
-		case 2:		return is_k;
-		case 4:		return is_row_b*2+is_col_b;
-		default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    switch(PARAM.inp.nspin)
+    {
+        case 1:		return 0;
+        case 2:		return is_k;
+        case 4:		return is_row_b*2+is_col_b;
+        default:	throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 }
 
 std::tuple<int,int>
 RI_2D_Comm::split_is_block(const int is_b)
 {
-	switch(PARAM.inp.nspin)
-	{
-		case 1:	case 2:
-			return std::make_tuple(0, 0);
-		case 4:
-			return std::make_tuple(is_b/2, is_b%2);
-		default:
-			throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
+    switch(PARAM.inp.nspin)
+    {
+        case 1:	case 2:
+            return std::make_tuple(0, 0);
+        case 4:
+            return std::make_tuple(is_b/2, is_b%2);
+        default:
+            throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
 }
 
 
@@ -361,20 +361,20 @@ int RI_2D_Comm::get_iwt(const UnitCell& ucell,
                         const int iw_b, 
                         const int is_b)
 {
-	const int it = ucell.iat2it[iat];
-	const int ia = ucell.iat2ia[iat];
-	int iw=-1;
-	switch(PARAM.inp.nspin)
-	{
-		case 1: case 2:
-			iw = iw_b;			break;
-		case 4:
-			iw = iw_b*2+is_b;	break;
-		default:
-			throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
-	}
-	const int iwt = ucell.itiaiw2iwt(it,ia,iw);
-	return iwt;
+    const int it = ucell.iat2it[iat];
+    const int ia = ucell.iat2ia[iat];
+    int iw=-1;
+    switch(PARAM.inp.nspin)
+    {
+        case 1: case 2:
+            iw = iw_b;			break;
+        case 4:
+            iw = iw_b*2+is_b;	break;
+        default:
+            throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__));
+    }
+    const int iwt = ucell.itiaiw2iwt(it,ia,iw);
+    return iwt;
 }
 
 template<typename Tdata, typename TR>
diff --git a/source/source_lcao/module_ri/ri_util.h b/source/source_lcao/module_ri/ri_util.h
index f5659d87329..086e62fd91e 100644
--- a/source/source_lcao/module_ri/ri_util.h
+++ b/source/source_lcao/module_ri/ri_util.h
@@ -21,28 +21,28 @@
 
 namespace RI_Util
 {
-	template<typename Tcell>
-	inline std::array<Tcell,3>
-	Vector3_to_array3(const ModuleBase::Vector3<Tcell> &v)
-	{
-		return std::array<Tcell,3> {v.x, v.y, v.z};
-	}
-	template<typename Tcell>
-	inline ModuleBase::Vector3<Tcell>
-	array3_to_Vector3(const std::array<Tcell,3> &v)
-	{
-		return ModuleBase::Vector3<Tcell> {v[0], v[1], v[2]};
-	}
+    template<typename Tcell>
+    inline std::array<Tcell,3>
+    Vector3_to_array3(const ModuleBase::Vector3<Tcell> &v)
+    {
+        return std::array<Tcell,3> {v.x, v.y, v.z};
+    }
+    template<typename Tcell>
+    inline ModuleBase::Vector3<Tcell>
+    array3_to_Vector3(const std::array<Tcell,3> &v)
+    {
+        return ModuleBase::Vector3<Tcell> {v[0], v[1], v[2]};
+    }
 
-	template<typename Tdata, typename Tmatrix>
-	RI::Tensor<Tdata>
-	Matrix_to_Tensor(const Tmatrix &m_old)
-	{
-		RI::Tensor<Tdata> m_new({static_cast<size_t>(m_old.nr), static_cast<size_t>(m_old.nc)});
-		for(int ir=0; ir<m_old.nr; ++ir)
-			for(int ic=0; ic<m_old.nc; ++ic)
-				m_new(ir,ic) = RI::Global_Func::convert<Tdata>(m_old(ir,ic));
-		return m_new;
+    template<typename Tdata, typename Tmatrix>
+    RI::Tensor<Tdata>
+    Matrix_to_Tensor(const Tmatrix &m_old)
+    {
+        RI::Tensor<Tdata> m_new({static_cast<size_t>(m_old.nr), static_cast<size_t>(m_old.nc)});
+        for(int ir=0; ir<m_old.nr; ++ir)
+            for(int ic=0; ic<m_old.nc; ++ic)
+                m_new(ir,ic) = RI::Global_Func::convert<Tdata>(m_old(ir,ic));
+        return m_new;
     }
 
     template<typename Tdata>
@@ -57,20 +57,20 @@ namespace RI_Util
         return m_new;
     }
 
-	std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
-	update_coulomb_param(
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const UnitCell &ucell,
-		const K_Vectors *p_kv);
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
+    update_coulomb_param(
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const UnitCell &ucell,
+        const K_Vectors *p_kv);
 
-	std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
+    std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
         std::pair<bool,
             std::map<Conv_Coulomb_Pot_K::Coulomb_Type,
                 std::vector<std::map<std::string,std::string>>>>>
-	update_coulomb_settings(
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const UnitCell &ucell,
-		const K_Vectors *p_kv);
+    update_coulomb_settings(
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const UnitCell &ucell,
+        const K_Vectors *p_kv);
 }
 
 #include "ri_util.hpp"
diff --git a/source/source_lcao/module_ri/ri_util.hpp b/source/source_lcao/module_ri/ri_util.hpp
index 41ce8270019..c6be2b1fa04 100644
--- a/source/source_lcao/module_ri/ri_util.hpp
+++ b/source/source_lcao/module_ri/ri_util.hpp
@@ -12,106 +12,106 @@
 
 namespace RI_Util
 {
-	inline std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
-	update_coulomb_param(
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const UnitCell &ucell,
-		const K_Vectors *p_kv)
-	{
-		std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_updated = coulomb_param;
-		for(auto &param_list : coulomb_param_updated)
-		{
-			for(auto &param : param_list.second)
-			{
-				if(param.at("singularity_correction") == "spencer")
-				{
-					// 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk
-					const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1;
-					const double Rcut = std::pow(0.75 * p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0/3.0);
-					param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(Rcut);
-				}
+    inline std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
+    update_coulomb_param(
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const UnitCell &ucell,
+        const K_Vectors *p_kv)
+    {
+        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_updated = coulomb_param;
+        for(auto &param_list : coulomb_param_updated)
+        {
+            for(auto &param : param_list.second)
+            {
+                if(param.at("singularity_correction") == "spencer")
+                {
+                    // 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk
+                    const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1;
+                    const double Rcut = std::pow(0.75 * p_kv->get_nkstot_nospin() * ucell.omega / (ModuleBase::PI), 1.0/3.0);
+                    param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(Rcut);
+                }
                 else if(param.at("singularity_correction") == "revised_spencer")
-				{
-					const double bvk_a1 = ucell.a1.norm() * p_kv->nmp[0];
+                {
+                    const double bvk_a1 = ucell.a1.norm() * p_kv->nmp[0];
                     const double bvk_a2 = ucell.a2.norm() * p_kv->nmp[1];
                     const double bvk_a3 = ucell.a3.norm() * p_kv->nmp[2];
                     const double Rcut = 0.5 * std::min({bvk_a1, bvk_a2, bvk_a3});
                     param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(Rcut);
-				}
-			}
-		}
-		return coulomb_param_updated;
-	}
+                }
+            }
+        }
+        return coulomb_param_updated;
+    }
 
-	inline std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
+    inline std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
             std::pair<bool,
                 std::map<Conv_Coulomb_Pot_K::Coulomb_Type,
                     std::vector<std::map<std::string,std::string>>>>>
-	update_coulomb_settings(
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
-		const UnitCell &ucell,
-		const K_Vectors *p_kv)
-	{
-		const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
-			coulomb_param_updated = update_coulomb_param(coulomb_param, ucell, p_kv);
+    update_coulomb_settings(
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param,
+        const UnitCell &ucell,
+        const K_Vectors *p_kv)
+    {
+        const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>>
+            coulomb_param_updated = update_coulomb_param(coulomb_param, ucell, p_kv);
 
-		// Separate the parameters into Center2 and Ewald methods
-		std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_center2;
-		std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_ewald;
-		for(auto &param_list : coulomb_param_updated)
-		{
-			switch(param_list.first)
-			{
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
-				{
-					for(auto &param : param_list.second)
-					{
-						if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "limits"
-							|| param.at("singularity_correction") == "revised_spencer")
-						{
-							coulomb_param_center2[param_list.first].push_back(param);
-						}
-						else if (param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier" )
-						{
-							coulomb_param_ewald[param_list.first].push_back(param);
-						}
-					}
-					break;
-				}
-				case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc:
-				{
-					coulomb_param_center2[param_list.first] = param_list.second; // Erfc is always calculated with Center2 method.
-					break;
-				}
-				default:
-				{
-					throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
-				}
-			}
-		}
+        // Separate the parameters into Center2 and Ewald methods
+        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_center2;
+        std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param_ewald;
+        for(auto &param_list : coulomb_param_updated)
+        {
+            switch(param_list.first)
+            {
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Fock:
+                {
+                    for(auto &param : param_list.second)
+                    {
+                        if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "limits"
+                            || param.at("singularity_correction") == "revised_spencer")
+                        {
+                            coulomb_param_center2[param_list.first].push_back(param);
+                        }
+                        else if (param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier" )
+                        {
+                            coulomb_param_ewald[param_list.first].push_back(param);
+                        }
+                    }
+                    break;
+                }
+                case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc:
+                {
+                    coulomb_param_center2[param_list.first] = param_list.second; // Erfc is always calculated with Center2 method.
+                    break;
+                }
+                default:
+                {
+                    throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) );
+                }
+            }
+        }
 
-		std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
+        std::map<Conv_Coulomb_Pot_K::Coulomb_Method,
             std::pair<bool,
                 std::map<Conv_Coulomb_Pot_K::Coulomb_Type,
                     std::vector<std::map<std::string,std::string>>>>> coulomb_settings;
 
-		const bool cal_center = !coulomb_param_center2.empty();
-		const bool cal_ewald = !coulomb_param_ewald.empty();
-		if(cal_center)
-		{
-			coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(cal_center, coulomb_param_center2);
-		}
-		if(cal_ewald)
-		{
-			coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Ewald] = std::make_pair(cal_ewald, coulomb_param_ewald);
-		}
-		if(cal_center && cal_ewald)
-		{
-			coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].first = false; // If both methods are available, only HF for C is needed.
-		}
+        const bool cal_center = !coulomb_param_center2.empty();
+        const bool cal_ewald = !coulomb_param_ewald.empty();
+        if(cal_center)
+        {
+            coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(cal_center, coulomb_param_center2);
+        }
+        if(cal_ewald)
+        {
+            coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Ewald] = std::make_pair(cal_ewald, coulomb_param_ewald);
+        }
+        if(cal_center && cal_ewald)
+        {
+            coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].first = false; // If both methods are available, only HF for C is needed.
+        }
 
-		return coulomb_settings;
-	}
+        return coulomb_settings;
+    }
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/ri_util_bvk.h b/source/source_lcao/module_ri/ri_util_bvk.h
index 8142a801715..0079e0bab2d 100644
--- a/source/source_lcao/module_ri/ri_util_bvk.h
+++ b/source/source_lcao/module_ri/ri_util_bvk.h
@@ -17,65 +17,65 @@
 
 namespace RI_Util
 {
-	inline std::array<int,3>
-	get_Born_vonKarmen_period(const K_Vectors &kv)
-	{
-		return std::array<int,3>{kv.nmp[0], kv.nmp[1], kv.nmp[2]};
-	}
+    inline std::array<int,3>
+    get_Born_vonKarmen_period(const K_Vectors &kv)
+    {
+        return std::array<int,3>{kv.nmp[0], kv.nmp[1], kv.nmp[2]};
+    }
 
-	// Fold a cell index into [-period/2, period/2) to match LibRI's
-	// Array_Operator::operator%: (c % period + 3 * period / 2) % period - period / 2
-	template<typename Tcell>
-	inline Tcell fold_cell_centered(const Tcell c, const Tcell period)
-	{
-		return (c % period + 3 * period / 2) % period - period / 2;
-	}
+    // Fold a cell index into [-period/2, period/2) to match LibRI's
+    // Array_Operator::operator%: (c % period + 3 * period / 2) % period - period / 2
+    template<typename Tcell>
+    inline Tcell fold_cell_centered(const Tcell c, const Tcell period)
+    {
+        return (c % period + 3 * period / 2) % period - period / 2;
+    }
 
-	template<typename Tcell>
-	std::vector<std::array<Tcell,1>>
-	get_Born_von_Karmen_cells( const std::array<Tcell,1> &Born_von_Karman_period )
-	{
-		std::vector<std::array<Tcell,1>> Born_von_Karman_cells;
-		for( Tcell c=0; c<Born_von_Karman_period[0]; ++c )
-			Born_von_Karman_cells.emplace_back(
-				std::array<Tcell,1>{ fold_cell_centered(c, Born_von_Karman_period[0]) });
-		return Born_von_Karman_cells;
-	}
+    template<typename Tcell>
+    std::vector<std::array<Tcell,1>>
+    get_Born_von_Karmen_cells( const std::array<Tcell,1> &Born_von_Karman_period )
+    {
+        std::vector<std::array<Tcell,1>> Born_von_Karman_cells;
+        for( Tcell c=0; c<Born_von_Karman_period[0]; ++c )
+            Born_von_Karman_cells.emplace_back(
+                std::array<Tcell,1>{ fold_cell_centered(c, Born_von_Karman_period[0]) });
+        return Born_von_Karman_cells;
+    }
 
-	template<typename Tcell, size_t Ndim>
-	std::vector<std::array<Tcell,Ndim>>
-	get_Born_von_Karmen_cells( const std::array<Tcell,Ndim> &Born_von_Karman_period )
-	{
-		std::array<Tcell,Ndim-1> sub_Born_von_Karman_period;
-		for(size_t i=0; i<Ndim-1; ++i)
-			sub_Born_von_Karman_period[i] = Born_von_Karman_period[i];
+    template<typename Tcell, size_t Ndim>
+    std::vector<std::array<Tcell,Ndim>>
+    get_Born_von_Karmen_cells( const std::array<Tcell,Ndim> &Born_von_Karman_period )
+    {
+        std::array<Tcell,Ndim-1> sub_Born_von_Karman_period;
+        for(size_t i=0; i<Ndim-1; ++i)
+            sub_Born_von_Karman_period[i] = Born_von_Karman_period[i];
 
-		std::vector<std::array<Tcell,Ndim>> Born_von_Karman_cells;
-		for( const std::array<Tcell,Ndim-1> &sub_cell : get_Born_von_Karmen_cells(sub_Born_von_Karman_period) )
-			for( Tcell c=0; c<Born_von_Karman_period.back(); ++c )
-			{
-				std::array<Tcell,Ndim> cell;
-				for(size_t i=0; i<Ndim-1; ++i)
-					cell[i] = sub_cell[i];
-				cell.back() = fold_cell_centered(c, Born_von_Karman_period.back());
-				Born_von_Karman_cells.emplace_back(std::move(cell));
-			}
-		return Born_von_Karman_cells;
-	}
+        std::vector<std::array<Tcell,Ndim>> Born_von_Karman_cells;
+        for( const std::array<Tcell,Ndim-1> &sub_cell : get_Born_von_Karmen_cells(sub_Born_von_Karman_period) )
+            for( Tcell c=0; c<Born_von_Karman_period.back(); ++c )
+            {
+                std::array<Tcell,Ndim> cell;
+                for(size_t i=0; i<Ndim-1; ++i)
+                    cell[i] = sub_cell[i];
+                cell.back() = fold_cell_centered(c, Born_von_Karman_period.back());
+                Born_von_Karman_cells.emplace_back(std::move(cell));
+            }
+        return Born_von_Karman_cells;
+    }
 
-	/* example for Ndim=3:
-	template<typename Tcell, size_t Ndim>
-	std::vector<std::array<Tcell,Ndim>>
-	get_Born_von_Karmen_cells( const std::array<Tcell,Ndim> &Born_von_Karman_period )
-	{
-		std::vector<std::array<Tcell,Ndim>> Born_von_Karman_cells;
-		for( int ix=0; ix<Born_von_Karman_period[0]; ++ix )
-			for( int iy=0; iy<Born_von_Karman_period[1]; ++iy )
-				for( int iz=0; iz<Born_von_Karman_period[2]; ++iz )
-					Born_von_Karman_cells.push_back( std::array<Tcell,Ndim>{ix,iy,iz} );
-		return Born_von_Karman_cells;
-	}
-	*/
+    /* example for Ndim=3:
+    template<typename Tcell, size_t Ndim>
+    std::vector<std::array<Tcell,Ndim>>
+    get_Born_von_Karmen_cells( const std::array<Tcell,Ndim> &Born_von_Karman_period )
+    {
+        std::vector<std::array<Tcell,Ndim>> Born_von_Karman_cells;
+        for( int ix=0; ix<Born_von_Karman_period[0]; ++ix )
+            for( int iy=0; iy<Born_von_Karman_period[1]; ++iy )
+                for( int iz=0; iz<Born_von_Karman_period[2]; ++iz )
+                    Born_von_Karman_cells.push_back( std::array<Tcell,Ndim>{ix,iy,iz} );
+        return Born_von_Karman_cells;
+    }
+    */
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/serialization_boost.h b/source/source_lcao/module_ri/serialization_boost.h
index 8cc87ee5793..c53d8d9b482 100644
--- a/source/source_lcao/module_ri/serialization_boost.h
+++ b/source/source_lcao/module_ri/serialization_boost.h
@@ -18,74 +18,74 @@
 
 namespace boost
 {
-	namespace serialization
-	{
-		// ModuleBase::Vector3<T>								Peize Lin add 2018-07-01
-		template<typename Archive, typename T>
-		inline void serialize(Archive & ar, ModuleBase::Vector3<T> & v, const unsigned int version)
-		{
-			ar & v.x;
-			ar & v.y;
-			ar & v.z;
-		}
+    namespace serialization
+    {
+        // ModuleBase::Vector3<T>								Peize Lin add 2018-07-01
+        template<typename Archive, typename T>
+        inline void serialize(Archive & ar, ModuleBase::Vector3<T> & v, const unsigned int version)
+        {
+            ar & v.x;
+            ar & v.y;
+            ar & v.z;
+        }
 
-		// Abfs::Vector3_Order<T>					Peize Lin add 2018-07-01
-		template<typename Archive, typename T>
-		inline void serialize(Archive & ar, Abfs::Vector3_Order<T> & v, const unsigned int version)
-		{
-			ar & v.x;
-			ar & v.y;
-			ar & v.z;
-		}
+        // Abfs::Vector3_Order<T>					Peize Lin add 2018-07-01
+        template<typename Archive, typename T>
+        inline void serialize(Archive & ar, Abfs::Vector3_Order<T> & v, const unsigned int version)
+        {
+            ar & v.x;
+            ar & v.y;
+            ar & v.z;
+        }
 
-		// matrix									Peize Lin add 2018-07-01
-		template<typename Archive>
-		inline void save( Archive & ar, const ModuleBase::matrix & m, const unsigned int /*file_version*/ )
-		{
-			const collection_size_type nr(m.nr), nc(m.nc);
-			ar << BOOST_SERIALIZATION_NVP(nr) << BOOST_SERIALIZATION_NVP(nc);
-			if( nr && nc )
-				ar << serialization::make_array( m.c, nr*nc );
-		}
-		template<class Archive>
-		inline void load( Archive & ar, ModuleBase::matrix &m,  const unsigned int /*file_version*/ )
-		{
-			collection_size_type nr, nc;
-			ar >> BOOST_SERIALIZATION_NVP(nr) >> BOOST_SERIALIZATION_NVP(nc);
-			m.create(nr,nc,false);
-			if( nr && nc )
-				ar >> serialization::make_array( m.c, nr*nc );
-		}
-		template<class Archive>
-		inline void serialize( Archive & ar, ModuleBase::matrix & m, const unsigned int file_version )
-		{
-			boost::serialization::split_free(ar, m, file_version);
-		}
+        // matrix									Peize Lin add 2018-07-01
+        template<typename Archive>
+        inline void save( Archive & ar, const ModuleBase::matrix & m, const unsigned int /*file_version*/ )
+        {
+            const collection_size_type nr(m.nr), nc(m.nc);
+            ar << BOOST_SERIALIZATION_NVP(nr) << BOOST_SERIALIZATION_NVP(nc);
+            if( nr && nc )
+                ar << serialization::make_array( m.c, nr*nc );
+        }
+        template<class Archive>
+        inline void load( Archive & ar, ModuleBase::matrix &m,  const unsigned int /*file_version*/ )
+        {
+            collection_size_type nr, nc;
+            ar >> BOOST_SERIALIZATION_NVP(nr) >> BOOST_SERIALIZATION_NVP(nc);
+            m.create(nr,nc,false);
+            if( nr && nc )
+                ar >> serialization::make_array( m.c, nr*nc );
+        }
+        template<class Archive>
+        inline void serialize( Archive & ar, ModuleBase::matrix & m, const unsigned int file_version )
+        {
+            boost::serialization::split_free(ar, m, file_version);
+        }
 
-		// MatrixWrapper									Peize Lin add 2018-07-31
-		template<typename Archive>
-		inline void save( Archive & ar, const ModuleBase::Matrix_Wrapper & m, const unsigned int /*file_version*/ )
-		{
-			const collection_size_type nr(m.nr), nc(m.nc);
-			ar << BOOST_SERIALIZATION_NVP(nr) << BOOST_SERIALIZATION_NVP(nc);
-			if( nr && nc )
-				ar << serialization::make_array( m.c, nr*nc );
-		}
-		template<class Archive>
-		inline void load( Archive & ar, ModuleBase::Matrix_Wrapper &m,  const unsigned int /*file_version*/ )
-		{
-			collection_size_type nr, nc;
-			ar >> BOOST_SERIALIZATION_NVP(nr) >> BOOST_SERIALIZATION_NVP(nc);
-			m.create(nr,nc,false);
-			if( nr && nc )
-				ar >> serialization::make_array( m.c, nr*nc );
-		}
-		template<class Archive>
-		inline void serialize( Archive & ar, ModuleBase::Matrix_Wrapper & m, const unsigned int file_version )
-		{
-			boost::serialization::split_free(ar, m, file_version);
-		}
-	}
+        // MatrixWrapper									Peize Lin add 2018-07-31
+        template<typename Archive>
+        inline void save( Archive & ar, const ModuleBase::Matrix_Wrapper & m, const unsigned int /*file_version*/ )
+        {
+            const collection_size_type nr(m.nr), nc(m.nc);
+            ar << BOOST_SERIALIZATION_NVP(nr) << BOOST_SERIALIZATION_NVP(nc);
+            if( nr && nc )
+                ar << serialization::make_array( m.c, nr*nc );
+        }
+        template<class Archive>
+        inline void load( Archive & ar, ModuleBase::Matrix_Wrapper &m,  const unsigned int /*file_version*/ )
+        {
+            collection_size_type nr, nc;
+            ar >> BOOST_SERIALIZATION_NVP(nr) >> BOOST_SERIALIZATION_NVP(nc);
+            m.create(nr,nc,false);
+            if( nr && nc )
+                ar >> serialization::make_array( m.c, nr*nc );
+        }
+        template<class Archive>
+        inline void serialize( Archive & ar, ModuleBase::Matrix_Wrapper & m, const unsigned int file_version )
+        {
+            boost::serialization::split_free(ar, m, file_version);
+        }
+    }
 }
 
 
diff --git a/source/source_lcao/module_ri/serialization_cereal.h b/source/source_lcao/module_ri/serialization_cereal.h
index bd231a87e36..d0c0fa0af64 100644
--- a/source/source_lcao/module_ri/serialization_cereal.h
+++ b/source/source_lcao/module_ri/serialization_cereal.h
@@ -18,20 +18,20 @@ template<class Archive, typename T> void serialize( Archive & ar, Abfs::Vector3_
 
 namespace ModuleBase
 {
-	template<class Archive, typename T> void serialize( Archive & ar, Vector3<T> & v ){ ar(v.x); ar(v.y); ar(v.z); }
+    template<class Archive, typename T> void serialize( Archive & ar, Vector3<T> & v ){ ar(v.x); ar(v.y); ar(v.z); }
 
-	template<class Archive> void save( Archive & ar, const matrix & m )
-	{
-		ar(m.nr);	ar(m.nc);
-		ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
-	}
-	template<class Archive> void load( Archive & ar, matrix & m )
-	{
-		int nr, nc;
-		ar(nr);	ar(nc);
-		m.create(nr,nc);
-		ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
-	}
+    template<class Archive> void save( Archive & ar, const matrix & m )
+    {
+        ar(m.nr);	ar(m.nc);
+        ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
+    }
+    template<class Archive> void load( Archive & ar, matrix & m )
+    {
+        int nr, nc;
+        ar(nr);	ar(nc);
+        m.create(nr,nc);
+        ar(cereal::binary_data(m.c, m.nr*m.nc*sizeof(double)));
+    }
 }
 
 #include <mpi.h>
@@ -39,35 +39,35 @@ namespace ModuleBase
 
 namespace ModuleBase
 {
-	template<typename T>
-	void bcast_data_cereal(T &data, const MPI_Comm &mpi_comm, const int &rank_bcast)
-	{
-		int my_rank;	MPI_Comm_rank( mpi_comm, &my_rank );
-		if(my_rank==rank_bcast)
-		{
-			std::stringstream ss;
-			{
-				cereal::BinaryOutputArchive ar(ss);
-				ar(data);
-			}
-			const int size = ss.str().size();
-			MPI_Bcast( const_cast<int*>(&size), 1, MPI_INT, rank_bcast, mpi_comm );
-			MPI_Bcast( const_cast<char*>(ss.str().c_str()), size, MPI_CHAR, rank_bcast, mpi_comm ); 
-		}
-		else
-		{
-			int size;
-			MPI_Bcast( &size, 1, MPI_INT, rank_bcast, mpi_comm );
-			std::vector<char> c(size);
-			MPI_Bcast( c.data(), size, MPI_CHAR, rank_bcast, mpi_comm );   
-			std::stringstream ss;  
-			ss.rdbuf()->pubsetbuf(c.data(),size);
-			{
-				cereal::BinaryInputArchive ar(ss);
-				ar(data);
-			}
-		}	
-	}
+    template<typename T>
+    void bcast_data_cereal(T &data, const MPI_Comm &mpi_comm, const int &rank_bcast)
+    {
+        int my_rank;	MPI_Comm_rank( mpi_comm, &my_rank );
+        if(my_rank==rank_bcast)
+        {
+            std::stringstream ss;
+            {
+                cereal::BinaryOutputArchive ar(ss);
+                ar(data);
+            }
+            const int size = ss.str().size();
+            MPI_Bcast( const_cast<int*>(&size), 1, MPI_INT, rank_bcast, mpi_comm );
+            MPI_Bcast( const_cast<char*>(ss.str().c_str()), size, MPI_CHAR, rank_bcast, mpi_comm ); 
+        }
+        else
+        {
+            int size;
+            MPI_Bcast( &size, 1, MPI_INT, rank_bcast, mpi_comm );
+            std::vector<char> c(size);
+            MPI_Bcast( c.data(), size, MPI_CHAR, rank_bcast, mpi_comm );   
+            std::stringstream ss;  
+            ss.rdbuf()->pubsetbuf(c.data(),size);
+            {
+                cereal::BinaryInputArchive ar(ss);
+                ar(data);
+            }
+        }	
+    }
 }
 
 #endif
diff --git a/source/source_lcao/module_ri/test_code/element_basis_index_test.cpp b/source/source_lcao/module_ri/test_code/element_basis_index_test.cpp
index 0777130374c..205077127eb 100644
--- a/source/source_lcao/module_ri/test_code/element_basis_index_test.cpp
+++ b/source/source_lcao/module_ri/test_code/element_basis_index_test.cpp
@@ -8,83 +8,83 @@
 
 ModuleBase::Element_Basis_Index::Range construct_range()
 {
-	ModuleBase::Element_Basis_Index::Range range;
-	range.resize(2);
-	
-	range[0].resize(3);
-	range[0][0].N = range[0][1].N = 2;
-	range[0][2].N = 1;
-	
-	range[1].resize(2);
-	range[1][0].N = 3;
-	range[1][1].N = 2;
-	
-	for( size_t T=0; T!=range.size(); ++T )
-		for( size_t L=0; L!=range[T].size(); ++L )
-			range[T][L].M=2*L+1;
-	
-	return range;
+    ModuleBase::Element_Basis_Index::Range range;
+    range.resize(2);
+    
+    range[0].resize(3);
+    range[0][0].N = range[0][1].N = 2;
+    range[0][2].N = 1;
+    
+    range[1].resize(2);
+    range[1][0].N = 3;
+    range[1][1].N = 2;
+    
+    for( size_t T=0; T!=range.size(); ++T )
+        for( size_t L=0; L!=range[T].size(); ++L )
+            range[T][L].M=2*L+1;
+    
+    return range;
 }
 
 int main()
 {
-	const ModuleBase::Element_Basis_Index::Range range = construct_range();
-	std::cout<<"range:"<<std::endl<<range<<std::endl;
-	
-	const ModuleBase::Element_Basis_Index::IndexLNM index = ModuleBase::Element_Basis_Index::construct_index( range );
-	std::cout<<"index:"<<std::endl<<index<<std::endl;
+    const ModuleBase::Element_Basis_Index::Range range = construct_range();
+    std::cout<<"range:"<<std::endl<<range<<std::endl;
+    
+    const ModuleBase::Element_Basis_Index::IndexLNM index = ModuleBase::Element_Basis_Index::construct_index( range );
+    std::cout<<"index:"<<std::endl<<index<<std::endl;
 
-	return 0;
+    return 0;
 }
 
 /*
 range:
 0
-	0	2	1
-	1	2	3
-	2	1	5
+    0	2	1
+    1	2	3
+    2	1	5
 1
-	0	3	1
-	1	2	3
+    0	3	1
+    1	2	3
 
 index:
 0:	13
-	0
-		0
-			0	0
-		1
-			0	1
-	1
-		0
-			0	2
-			1	3
-			2	4
-		1
-			0	5
-			1	6
-			2	7
-	2
-		0
-			0	8
-			1	9
-			2	10
-			3	11
-			4	12
+    0
+        0
+            0	0
+        1
+            0	1
+    1
+        0
+            0	2
+            1	3
+            2	4
+        1
+            0	5
+            1	6
+            2	7
+    2
+        0
+            0	8
+            1	9
+            2	10
+            3	11
+            4	12
 1:	9
-	0
-		0
-			0	0
-		1
-			0	1
-		2
-			0	2
-	1
-		0
-			0	3
-			1	4
-			2	5
-		1
-			0	6
-			1	7
-			2	8
+    0
+        0
+            0	0
+        1
+            0	1
+        2
+            0	2
+    1
+        0
+            0	3
+            1	4
+            2	5
+        1
+            0	6
+            1	7
+            2	8
 */
\ No newline at end of file
diff --git a/source/source_lcao/module_ri/test_code/element_basis_index_test.h b/source/source_lcao/module_ri/test_code/element_basis_index_test.h
index 4c8eb4c8644..6ff497f754f 100644
--- a/source/source_lcao/module_ri/test_code/element_basis_index_test.h
+++ b/source/source_lcao/module_ri/test_code/element_basis_index_test.h
@@ -10,36 +10,36 @@
 
 static std::ostream & operator << (std::ostream & os, const ModuleBase::Element_Basis_Index::Range & range)
 {
-	for( size_t T=0; T!=range.size(); ++T )
-	{	
-		os<<T<<std::endl;
-		for( size_t L=0; L!=range[T].size(); ++L )
-		{
-			os<<"\t"<<L<<"\t"<<range[T][L].N<<"\t"<<range[T][L].M<<std::endl;
-		}
-	}
-	return os;
+    for( size_t T=0; T!=range.size(); ++T )
+    {	
+        os<<T<<std::endl;
+        for( size_t L=0; L!=range[T].size(); ++L )
+        {
+            os<<"\t"<<L<<"\t"<<range[T][L].N<<"\t"<<range[T][L].M<<std::endl;
+        }
+    }
+    return os;
 }
 
 static std::ostream & operator << (std::ostream & os, const ModuleBase::Element_Basis_Index::IndexLNM & index)
 {
-	for( size_t T=0; T!=index.size(); ++T )
-	{
-		os<<T<<":\t"<<index[T].count_size<<std::endl;;
-		for( size_t L=0; L!=index[T].size(); ++L )
-		{
-			os<<"\t"<<L<<std::endl;
-			for( size_t N=0; N!=index[T][L].size(); ++N )
-			{
-				os<<"\t\t"<<N<<std::endl;
-				for( size_t M=0; M!=index[T][L][N].size(); ++M )
-				{
-					os<<"\t\t\t"<<M<<"\t"<<index[T][L][N][M]<<std::endl;
-				}
-			}
-		}
-	}
-	return os;
+    for( size_t T=0; T!=index.size(); ++T )
+    {
+        os<<T<<":\t"<<index[T].count_size<<std::endl;;
+        for( size_t L=0; L!=index[T].size(); ++L )
+        {
+            os<<"\t"<<L<<std::endl;
+            for( size_t N=0; N!=index[T][L].size(); ++N )
+            {
+                os<<"\t\t"<<N<<std::endl;
+                for( size_t M=0; M!=index[T][L][N].size(); ++M )
+                {
+                    os<<"\t\t\t"<<M<<"\t"<<index[T][L][N][M]<<std::endl;
+                }
+            }
+        }
+    }
+    return os;
 }
 
 #endif
\ No newline at end of file
diff --git a/source/source_lcao/module_ri/test_code/exx_abfs_ctor_orbs_test.h b/source/source_lcao/module_ri/test_code/exx_abfs_ctor_orbs_test.h
index 82f39a73631..f87be71205e 100644
--- a/source/source_lcao/module_ri/test_code/exx_abfs_ctor_orbs_test.h
+++ b/source/source_lcao/module_ri/test_code/exx_abfs_ctor_orbs_test.h
@@ -7,32 +7,32 @@
 
 static void print_orbs( const std::vector<std::vector<std::vector<std::vector<double>>>> & orbs, const std::string & file_name )
 {
-	std::ofstream ofsN(file_name);
-	for( size_t T=0; T!=orbs.size(); ++T )
-		for( size_t L=0; L!=orbs[T].size(); ++L )
-			for( size_t N=0; N!=orbs[T][L].size(); ++N )
-			{
-				ofsN<<T<<"\t"<<L<<"\t"<<N<<std::endl;
-				for( size_t ir=0; ir!=orbs[T][L][N].size(); ++ir )
-					ofsN<<orbs[T][L][N][ir]<<"\t";
-				ofsN<<std::endl;
-			}	
-	ofsN.close();
+    std::ofstream ofsN(file_name);
+    for( size_t T=0; T!=orbs.size(); ++T )
+        for( size_t L=0; L!=orbs[T].size(); ++L )
+            for( size_t N=0; N!=orbs[T][L].size(); ++N )
+            {
+                ofsN<<T<<"\t"<<L<<"\t"<<N<<std::endl;
+                for( size_t ir=0; ir!=orbs[T][L][N].size(); ++ir )
+                    ofsN<<orbs[T][L][N][ir]<<"\t";
+                ofsN<<std::endl;
+            }	
+    ofsN.close();
 }
 
 static void print_orbs( const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> & orbs, const std::string & file_name )
 {
-	std::ofstream ofsN(file_name);
-	for( size_t T=0; T!=orbs.size(); ++T )
-		for( size_t L=0; L!=orbs[T].size(); ++L )
-			for( size_t N=0; N!=orbs[T][L].size(); ++N )
-			{
-				ofsN<<T<<"\t"<<L<<"\t"<<N<<std::endl;
-				for( size_t ir=0; ir!=orbs[T][L][N].getNr(); ++ir )
-					ofsN<<orbs[T][L][N].getPsi(ir)<<"\t";
-				ofsN<<std::endl;
-			}	
-	ofsN.close();
+    std::ofstream ofsN(file_name);
+    for( size_t T=0; T!=orbs.size(); ++T )
+        for( size_t L=0; L!=orbs[T].size(); ++L )
+            for( size_t N=0; N!=orbs[T][L].size(); ++N )
+            {
+                ofsN<<T<<"\t"<<L<<"\t"<<N<<std::endl;
+                for( size_t ir=0; ir!=orbs[T][L][N].getNr(); ++ir )
+                    ofsN<<orbs[T][L][N].getPsi(ir)<<"\t";
+                ofsN<<std::endl;
+            }	
+    ofsN.close();
 }
 
 #endif	// EXX_ABFS_CTOR_ORBS_TEST_H
\ No newline at end of file
diff --git a/source/source_lcao/module_ri/test_code/invmat_ri_test.h b/source/source_lcao/module_ri/test_code/invmat_ri_test.h
index dc3d10c6c09..5d139b68a14 100644
--- a/source/source_lcao/module_ri/test_code/invmat_ri_test.h
+++ b/source/source_lcao/module_ri/test_code/invmat_ri_test.h
@@ -11,128 +11,128 @@
 
 namespace Inverse_Matrix_Test
 {
-	template<typename Tdata>
-	Tensor<Tdata> init_Tensor(const std::vector<size_t> &shape)
-	{
-		Tensor<Tdata> t(shape);
-		for(size_t i=0; i<t.data->size(); ++i)
-			t.ptr()[i] = i;
-		return t;
-	}
-
-	template<typename Tdata>
-	Tensor<Tdata> init_Tensor2(const std::vector<size_t> &shape)
-	{
-		Tensor<Tdata> t(shape);
-		for(size_t i0=0; i0<t.shape[0]; ++i0)
-			for(size_t i1=0; i1<t.shape[1]; ++i1)
-				t(i0,i1) = i0==i1 ? i0+1 : (i0+i1)/10.0;
-		return t;
-	}
-
-	template<typename Tdata>
-	void test_input_output()
-	{
-		Inverse_Matrix<Tdata> inv;
-
-		const size_t n_all = 5;
-		const std::vector<size_t> n0 = {2,3};
-		const std::vector<size_t> n1 = {1,2,2};
-
-		Tensor<Tdata> m = init_Tensor<Tdata>({n_all,n_all});
-
-		std::vector<std::vector<Tensor<Tdata>>> ms(n0.size(), std::vector<Tensor<Tdata>>(n1.size()));
-		for(size_t Im0=0; Im0<n0.size(); ++Im0)
-			for(size_t Im1=0; Im1<n1.size(); ++Im1)
-				ms[Im0][Im1] = init_Tensor<Tdata>({n0[Im0], n1[Im1]});
-
-		inv.input(m);
-		std::cout<<inv.output()<<std::endl;
-
-		inv.input(m);
-		std::cout<<inv.output(n0, n1)<<std::endl;
-
-		inv.input(ms);
-		std::cout<<inv.output()<<std::endl;
-
-		inv.input(ms);
-		std::cout<<inv.output(n0, n1)<<std::endl;
-
-		/*
-			0       1       2       3       4
-			5       6       7       8       9
-			10      11      12      13      14
-			15      16      17      18      19
-			20      21      22      23      24
-		*/
-		/*
-			0
-			5
-
-			1       2
-			6       7
-
-			3       4
-			8       9
-
-			10
-			15
-			20
-
-			11      12
-			16      17
-			21      22
-
-			13      14
-			18      19
-			23      24
-		*/
-		/*
-			0       0       1       0       1
-			1       2       3       2       3
-			0       0       1       0       1
-			1       2       3       2       3
-			2       4       5       4       5
-		*/
-		/*
-			0
-			1
-
-			0       1
-			2       3
-
-			0       1
-			2       3
-
-			0
-			1
-			2
-
-			0       1
-			2       3
-			4       5
-
-			0       1
-			2       3
-			4       5
-		*/
-	}
-
-	template<typename Tdata>
-	void test_inverse()
-	{
-		Tensor<Tdata> t = init_Tensor2<Tdata>({5,5});
-		Inverse_Matrix<Tdata> inv;
-		inv.input(t);
-		inv.cal_inverse(Inverse_Matrix<Tdata>::Method::potrf);
-		//inv.cal_inverse(Inverse_Matrix<Tdata>::Method::syev);
-		Tensor<Tdata> tI = inv.output();
-
-		std::cout<<t<<std::endl;
-		std::cout<<tI<<std::endl;
-		std::cout<<t*tI<<std::endl;
-		std::cout<<tI*t<<std::endl;
-	}
+    template<typename Tdata>
+    Tensor<Tdata> init_Tensor(const std::vector<size_t> &shape)
+    {
+        Tensor<Tdata> t(shape);
+        for(size_t i=0; i<t.data->size(); ++i)
+            t.ptr()[i] = i;
+        return t;
+    }
+
+    template<typename Tdata>
+    Tensor<Tdata> init_Tensor2(const std::vector<size_t> &shape)
+    {
+        Tensor<Tdata> t(shape);
+        for(size_t i0=0; i0<t.shape[0]; ++i0)
+            for(size_t i1=0; i1<t.shape[1]; ++i1)
+                t(i0,i1) = i0==i1 ? i0+1 : (i0+i1)/10.0;
+        return t;
+    }
+
+    template<typename Tdata>
+    void test_input_output()
+    {
+        Inverse_Matrix<Tdata> inv;
+
+        const size_t n_all = 5;
+        const std::vector<size_t> n0 = {2,3};
+        const std::vector<size_t> n1 = {1,2,2};
+
+        Tensor<Tdata> m = init_Tensor<Tdata>({n_all,n_all});
+
+        std::vector<std::vector<Tensor<Tdata>>> ms(n0.size(), std::vector<Tensor<Tdata>>(n1.size()));
+        for(size_t Im0=0; Im0<n0.size(); ++Im0)
+            for(size_t Im1=0; Im1<n1.size(); ++Im1)
+                ms[Im0][Im1] = init_Tensor<Tdata>({n0[Im0], n1[Im1]});
+
+        inv.input(m);
+        std::cout<<inv.output()<<std::endl;
+
+        inv.input(m);
+        std::cout<<inv.output(n0, n1)<<std::endl;
+
+        inv.input(ms);
+        std::cout<<inv.output()<<std::endl;
+
+        inv.input(ms);
+        std::cout<<inv.output(n0, n1)<<std::endl;
+
+        /*
+            0       1       2       3       4
+            5       6       7       8       9
+            10      11      12      13      14
+            15      16      17      18      19
+            20      21      22      23      24
+        */
+        /*
+            0
+            5
+
+            1       2
+            6       7
+
+            3       4
+            8       9
+
+            10
+            15
+            20
+
+            11      12
+            16      17
+            21      22
+
+            13      14
+            18      19
+            23      24
+        */
+        /*
+            0       0       1       0       1
+            1       2       3       2       3
+            0       0       1       0       1
+            1       2       3       2       3
+            2       4       5       4       5
+        */
+        /*
+            0
+            1
+
+            0       1
+            2       3
+
+            0       1
+            2       3
+
+            0
+            1
+            2
+
+            0       1
+            2       3
+            4       5
+
+            0       1
+            2       3
+            4       5
+        */
+    }
+
+    template<typename Tdata>
+    void test_inverse()
+    {
+        Tensor<Tdata> t = init_Tensor2<Tdata>({5,5});
+        Inverse_Matrix<Tdata> inv;
+        inv.input(t);
+        inv.cal_inverse(Inverse_Matrix<Tdata>::Method::potrf);
+        //inv.cal_inverse(Inverse_Matrix<Tdata>::Method::syev);
+        Tensor<Tdata> tI = inv.output();
+
+        std::cout<<t<<std::endl;
+        std::cout<<tI<<std::endl;
+        std::cout<<t*tI<<std::endl;
+        std::cout<<tI*t<<std::endl;
+    }
 }
 
 #endif
\ No newline at end of file
diff --git a/source/source_lcao/module_ri/test_code/make_gaunt_table_test.h b/source/source_lcao/module_ri/test_code/make_gaunt_table_test.h
index a048d41b630..5051a00beff 100644
--- a/source/source_lcao/module_ri/test_code/make_gaunt_table_test.h
+++ b/source/source_lcao/module_ri/test_code/make_gaunt_table_test.h
@@ -10,37 +10,37 @@
 
 static void cout_MGT ( const ORB_gaunt_table & MGT, const int Lmax )
 {
-	for( int LA=0; LA<=Lmax; ++LA )
-	{
-		for( int LB=0; LB<=Lmax; ++LB )
-		{
-			for( int LAB=std::abs(LA-LB); LAB<=LA+LB; ++LAB )
-			{
-				for( int mA=0; mA!=2*LA+1; ++mA )
-				{
-					for( int mB=0; mB!=2*LB+1; ++mB )
-					{
-						for( int mAB=0; mAB!=2*LAB+1; ++mAB )
-						{
-							std::cout<<LA<<"\t"
-								<<LB<<"\t"
-								<<LAB<<"\t"
-								<<mA<<"\t"
-								<<mB<<"\t"
-								<<mAB<<"\t"
-								<<ORB_gaunt_table::Index_M(mA)<<"\t"
-								<<ORB_gaunt_table::Index_M(mB)<<"\t"
-								<<ORB_gaunt_table::Index_M(mAB)<<"\t"
-								<<MGT.Gaunt_Coefficients (
-									MGT.get_lm_index(LA,mA),
-									MGT.get_lm_index(LB,mB),
-									MGT.get_lm_index(LAB,mAB))<<std::endl;
-						}
-					}
-				}
-			}
+    for( int LA=0; LA<=Lmax; ++LA )
+    {
+        for( int LB=0; LB<=Lmax; ++LB )
+        {
+            for( int LAB=std::abs(LA-LB); LAB<=LA+LB; ++LAB )
+            {
+                for( int mA=0; mA!=2*LA+1; ++mA )
+                {
+                    for( int mB=0; mB!=2*LB+1; ++mB )
+                    {
+                        for( int mAB=0; mAB!=2*LAB+1; ++mAB )
+                        {
+                            std::cout<<LA<<"\t"
+                                <<LB<<"\t"
+                                <<LAB<<"\t"
+                                <<mA<<"\t"
+                                <<mB<<"\t"
+                                <<mAB<<"\t"
+                                <<ORB_gaunt_table::Index_M(mA)<<"\t"
+                                <<ORB_gaunt_table::Index_M(mB)<<"\t"
+                                <<ORB_gaunt_table::Index_M(mAB)<<"\t"
+                                <<MGT.Gaunt_Coefficients (
+                                    MGT.get_lm_index(LA,mA),
+                                    MGT.get_lm_index(LB,mB),
+                                    MGT.get_lm_index(LAB,mAB))<<std::endl;
+                        }
+                    }
+                }
+            }
 
-		}
-	}
+        }
+    }
 }
 #endif
diff --git a/source/source_lcao/module_ri/test_code/scalapack_test.cpp b/source/source_lcao/module_ri/test_code/scalapack_test.cpp
index e3ba182f906..bbc8453835b 100644
--- a/source/source_lcao/module_ri/test_code/scalapack_test.cpp
+++ b/source/source_lcao/module_ri/test_code/scalapack_test.cpp
@@ -6,359 +6,359 @@
 
 void test_pblas()
 {
-	MPI_Init(NULL,NULL);
-	int comm_sz;	MPI_Comm_size( MPI_COMM_WORLD, &comm_sz );
-	int my_rank;	MPI_Comm_rank( MPI_COMM_WORLD, &my_rank );
+    MPI_Init(NULL,NULL);
+    int comm_sz;	MPI_Comm_size( MPI_COMM_WORLD, &comm_sz );
+    int my_rank;	MPI_Comm_rank( MPI_COMM_WORLD, &my_rank );
 
-	auto ofs_error_code = []()
-	{
-		std::cout<<"MPI_SUCCESS          "<<MPI_SUCCESS          <<std::endl;
-		std::cout<<"MPI_ERR_BUFFER       "<<MPI_ERR_BUFFER       <<std::endl;
-		std::cout<<"MPI_ERR_COUNT        "<<MPI_ERR_COUNT        <<std::endl;
-		std::cout<<"MPI_ERR_TYPE         "<<MPI_ERR_TYPE         <<std::endl;
-		std::cout<<"MPI_ERR_TAG          "<<MPI_ERR_TAG          <<std::endl;
-		std::cout<<"MPI_ERR_COMM         "<<MPI_ERR_COMM         <<std::endl;
-		std::cout<<"MPI_ERR_RANK         "<<MPI_ERR_RANK         <<std::endl;
-		std::cout<<"MPI_ERR_REQUEST      "<<MPI_ERR_REQUEST      <<std::endl;
-		std::cout<<"MPI_ERR_ROOT         "<<MPI_ERR_ROOT         <<std::endl;
-		std::cout<<"MPI_ERR_GROUP        "<<MPI_ERR_GROUP        <<std::endl;
-		std::cout<<"MPI_ERR_OP           "<<MPI_ERR_OP           <<std::endl;
-		std::cout<<"MPI_ERR_TOPOLOGY     "<<MPI_ERR_TOPOLOGY     <<std::endl;
-		std::cout<<"MPI_ERR_DIMS         "<<MPI_ERR_DIMS         <<std::endl;
-		std::cout<<"MPI_ERR_ARG          "<<MPI_ERR_ARG          <<std::endl;
-		std::cout<<"MPI_ERR_UNKNOWN      "<<MPI_ERR_UNKNOWN      <<std::endl;
-		std::cout<<"MPI_ERR_TRUNCATE     "<<MPI_ERR_TRUNCATE     <<std::endl;
-		std::cout<<"MPI_ERR_OTHER        "<<MPI_ERR_OTHER        <<std::endl;
-		std::cout<<"MPI_ERR_INTERN       "<<MPI_ERR_INTERN       <<std::endl;
-		std::cout<<"MPI_ERR_IN_STATUS    "<<MPI_ERR_IN_STATUS    <<std::endl;
-		std::cout<<"MPI_ERR_PENDING      "<<MPI_ERR_PENDING      <<std::endl;
-		std::cout<<"MPI_ERR_KEYVAL       "<<MPI_ERR_KEYVAL       <<std::endl;
-		std::cout<<"MPI_ERR_NO_MEM       "<<MPI_ERR_NO_MEM       <<std::endl;
-		std::cout<<"MPI_ERR_BASE         "<<MPI_ERR_BASE         <<std::endl;
-		std::cout<<"MPI_ERR_INFO_KEY     "<<MPI_ERR_INFO_KEY     <<std::endl;
-		std::cout<<"MPI_ERR_INFO_VALUE   "<<MPI_ERR_INFO_VALUE   <<std::endl;
-		std::cout<<"MPI_ERR_INFO_NOKEY   "<<MPI_ERR_INFO_NOKEY   <<std::endl;
-		std::cout<<"MPI_ERR_SPAWN        "<<MPI_ERR_SPAWN        <<std::endl;
-		std::cout<<"MPI_ERR_PORT         "<<MPI_ERR_PORT         <<std::endl;
-		std::cout<<"MPI_ERR_SERVICE      "<<MPI_ERR_SERVICE      <<std::endl;
-		std::cout<<"MPI_ERR_NAME         "<<MPI_ERR_NAME         <<std::endl;
-		std::cout<<"MPI_ERR_WIN          "<<MPI_ERR_WIN          <<std::endl;
-		std::cout<<"MPI_ERR_SIZE         "<<MPI_ERR_SIZE         <<std::endl;
-		std::cout<<"MPI_ERR_DISP         "<<MPI_ERR_DISP         <<std::endl;
-		std::cout<<"MPI_ERR_INFO         "<<MPI_ERR_INFO         <<std::endl;
-		std::cout<<"MPI_ERR_LOCKTYPE     "<<MPI_ERR_LOCKTYPE     <<std::endl;
-		std::cout<<"MPI_ERR_ASSERT       "<<MPI_ERR_ASSERT       <<std::endl;
-		std::cout<<"MPI_ERR_RMA_CONFLICT "<<MPI_ERR_RMA_CONFLICT <<std::endl;
-		std::cout<<"MPI_ERR_RMA_SYNC     "<<MPI_ERR_RMA_SYNC     <<std::endl;
-	};
+    auto ofs_error_code = []()
+    {
+        std::cout<<"MPI_SUCCESS          "<<MPI_SUCCESS          <<std::endl;
+        std::cout<<"MPI_ERR_BUFFER       "<<MPI_ERR_BUFFER       <<std::endl;
+        std::cout<<"MPI_ERR_COUNT        "<<MPI_ERR_COUNT        <<std::endl;
+        std::cout<<"MPI_ERR_TYPE         "<<MPI_ERR_TYPE         <<std::endl;
+        std::cout<<"MPI_ERR_TAG          "<<MPI_ERR_TAG          <<std::endl;
+        std::cout<<"MPI_ERR_COMM         "<<MPI_ERR_COMM         <<std::endl;
+        std::cout<<"MPI_ERR_RANK         "<<MPI_ERR_RANK         <<std::endl;
+        std::cout<<"MPI_ERR_REQUEST      "<<MPI_ERR_REQUEST      <<std::endl;
+        std::cout<<"MPI_ERR_ROOT         "<<MPI_ERR_ROOT         <<std::endl;
+        std::cout<<"MPI_ERR_GROUP        "<<MPI_ERR_GROUP        <<std::endl;
+        std::cout<<"MPI_ERR_OP           "<<MPI_ERR_OP           <<std::endl;
+        std::cout<<"MPI_ERR_TOPOLOGY     "<<MPI_ERR_TOPOLOGY     <<std::endl;
+        std::cout<<"MPI_ERR_DIMS         "<<MPI_ERR_DIMS         <<std::endl;
+        std::cout<<"MPI_ERR_ARG          "<<MPI_ERR_ARG          <<std::endl;
+        std::cout<<"MPI_ERR_UNKNOWN      "<<MPI_ERR_UNKNOWN      <<std::endl;
+        std::cout<<"MPI_ERR_TRUNCATE     "<<MPI_ERR_TRUNCATE     <<std::endl;
+        std::cout<<"MPI_ERR_OTHER        "<<MPI_ERR_OTHER        <<std::endl;
+        std::cout<<"MPI_ERR_INTERN       "<<MPI_ERR_INTERN       <<std::endl;
+        std::cout<<"MPI_ERR_IN_STATUS    "<<MPI_ERR_IN_STATUS    <<std::endl;
+        std::cout<<"MPI_ERR_PENDING      "<<MPI_ERR_PENDING      <<std::endl;
+        std::cout<<"MPI_ERR_KEYVAL       "<<MPI_ERR_KEYVAL       <<std::endl;
+        std::cout<<"MPI_ERR_NO_MEM       "<<MPI_ERR_NO_MEM       <<std::endl;
+        std::cout<<"MPI_ERR_BASE         "<<MPI_ERR_BASE         <<std::endl;
+        std::cout<<"MPI_ERR_INFO_KEY     "<<MPI_ERR_INFO_KEY     <<std::endl;
+        std::cout<<"MPI_ERR_INFO_VALUE   "<<MPI_ERR_INFO_VALUE   <<std::endl;
+        std::cout<<"MPI_ERR_INFO_NOKEY   "<<MPI_ERR_INFO_NOKEY   <<std::endl;
+        std::cout<<"MPI_ERR_SPAWN        "<<MPI_ERR_SPAWN        <<std::endl;
+        std::cout<<"MPI_ERR_PORT         "<<MPI_ERR_PORT         <<std::endl;
+        std::cout<<"MPI_ERR_SERVICE      "<<MPI_ERR_SERVICE      <<std::endl;
+        std::cout<<"MPI_ERR_NAME         "<<MPI_ERR_NAME         <<std::endl;
+        std::cout<<"MPI_ERR_WIN          "<<MPI_ERR_WIN          <<std::endl;
+        std::cout<<"MPI_ERR_SIZE         "<<MPI_ERR_SIZE         <<std::endl;
+        std::cout<<"MPI_ERR_DISP         "<<MPI_ERR_DISP         <<std::endl;
+        std::cout<<"MPI_ERR_INFO         "<<MPI_ERR_INFO         <<std::endl;
+        std::cout<<"MPI_ERR_LOCKTYPE     "<<MPI_ERR_LOCKTYPE     <<std::endl;
+        std::cout<<"MPI_ERR_ASSERT       "<<MPI_ERR_ASSERT       <<std::endl;
+        std::cout<<"MPI_ERR_RMA_CONFLICT "<<MPI_ERR_RMA_CONFLICT <<std::endl;
+        std::cout<<"MPI_ERR_RMA_SYNC     "<<MPI_ERR_RMA_SYNC     <<std::endl;
+    };
 
 //	auto init_ictxt = [&](const char RC, const bool c2f)
 //	{
-		int dim[2] = {0,0};
-		MPI_Dims_create( comm_sz, 2, dim );
+        int dim[2] = {0,0};
+        MPI_Dims_create( comm_sz, 2, dim );
 //		MPI_Comm ictxt = c2f ? MPI_Comm_c2f(MPI_COMM_WORLD) : MPI_COMM_WORLD;
-		MPI_Comm ictxt = MPI_Comm_c2f(MPI_COMM_WORLD);
+        MPI_Comm ictxt = MPI_Comm_c2f(MPI_COMM_WORLD);
 //		ScalapackConnector::blacs_gridinit( ictxt, RC, dim[0], dim[1] );
-		ScalapackConnector::blacs_gridinit( ictxt, 'R', dim[0], dim[1] );
-		int nprow=0, npcol=0, myprow=0, mypcol=0;
-		ScalapackConnector::blacs_gridinfo(ictxt,nprow, npcol, myprow, mypcol);
-		assert(nprow==3);	assert(npcol==2);
+        ScalapackConnector::blacs_gridinit( ictxt, 'R', dim[0], dim[1] );
+        int nprow=0, npcol=0, myprow=0, mypcol=0;
+        ScalapackConnector::blacs_gridinfo(ictxt,nprow, npcol, myprow, mypcol);
+        assert(nprow==3);	assert(npcol==2);
 
-		auto ofs_pro = [&]()
-		{
-			std::ofstream ofs("ofs_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
-			ofs<<comm_sz<<"\t"<<dim[0]<<"\t"<<dim[1]<<"\t"<<nprow<<"\t"<<npcol<<"\t"<<myprow<<"\t"<<mypcol<<"\t"<<std::endl;
-			ofs.close();
-		};
-		ofs_pro();
-		
-		auto init_desc = [&]( const int m, const int n, const int mb, const int nb, const int irsrc, const int icsrc )
-		{
-			const int mlld = ScalapackConnector::numroc( m, mb, myprow, irsrc, nprow );
-			const int nlld = ScalapackConnector::numroc( n, nb, mypcol, icsrc, npcol );
-			int info=0;
-			std::vector<int> descv(9);
-			ScalapackConnector::descinit(ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv), m, n, mb, nb, irsrc, icsrc, ictxt, mlld, info);
-			return descv;
-		};		
+        auto ofs_pro = [&]()
+        {
+            std::ofstream ofs("ofs_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
+            ofs<<comm_sz<<"\t"<<dim[0]<<"\t"<<dim[1]<<"\t"<<nprow<<"\t"<<npcol<<"\t"<<myprow<<"\t"<<mypcol<<"\t"<<std::endl;
+            ofs.close();
+        };
+        ofs_pro();
+        
+        auto init_desc = [&]( const int m, const int n, const int mb, const int nb, const int irsrc, const int icsrc )
+        {
+            const int mlld = ScalapackConnector::numroc( m, mb, myprow, irsrc, nprow );
+            const int nlld = ScalapackConnector::numroc( n, nb, mypcol, icsrc, npcol );
+            int info=0;
+            std::vector<int> descv(9);
+            ScalapackConnector::descinit(ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv), m, n, mb, nb, irsrc, icsrc, ictxt, mlld, info);
+            return descv;
+        };		
 //		return init_desc;
 //	};
 
-	auto ofs_matrix = [&](const std::vector<double>& v)
-	{
-		std::ofstream ofs("matrix_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
-		for(const double i : v )
-			ofs<<i<<std::endl;
-		ofs.close();
-	};
-	auto ofs_desc = [&](const std::vector<int> &descv)
-	{
-		std::ofstream ofs("desc_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
-		for(int i=0; i<9; ++i)
-			ofs<<descv[i]<<"\t";
-		ofs<<std::endl;
-		ofs.close();
-	};
-	
+    auto ofs_matrix = [&](const std::vector<double>& v)
+    {
+        std::ofstream ofs("matrix_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
+        for(const double i : v )
+            ofs<<i<<std::endl;
+        ofs.close();
+    };
+    auto ofs_desc = [&](const std::vector<int> &descv)
+    {
+        std::ofstream ofs("desc_"+ModuleBase::GlobalFunc::TO_STRING(my_rank));
+        for(int i=0; i<9; ++i)
+            ofs<<descv[i]<<"\t";
+        ofs<<std::endl;
+        ofs.close();
+    };
+    
 /*
-	std::vector<int> descv_5321_32 = init_ictxt('R',true)(5,3,2,1,0,0);
-	int *desc_5321_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5321_32);
-	
-	std::vector<int> descv_5521_32 = init_ictxt('R',true)(5,5,2,1,0,0);
-	int *desc_5521_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5521_32);
-	
-	std::vector<int> descv_5522_32 = init_ictxt('R',true)(5,5,2,2,0,0);
-	int *desc_5522_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5522_32);
-	
-	std::vector<int> descv_5511_32 = init_ictxt('R',true)(5,5,1,1,0,0);
-	int *desc_5511_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5511_32);
-	ofs_desc(descv_5511_32);
+    std::vector<int> descv_5321_32 = init_ictxt('R',true)(5,3,2,1,0,0);
+    int *desc_5321_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5321_32);
+    
+    std::vector<int> descv_5521_32 = init_ictxt('R',true)(5,5,2,1,0,0);
+    int *desc_5521_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5521_32);
+    
+    std::vector<int> descv_5522_32 = init_ictxt('R',true)(5,5,2,2,0,0);
+    int *desc_5522_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5522_32);
+    
+    std::vector<int> descv_5511_32 = init_ictxt('R',true)(5,5,1,1,0,0);
+    int *desc_5511_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5511_32);
+    ofs_desc(descv_5511_32);
 */
-	std::vector<int> descv_5321_32 = init_desc(5,3,2,1,0,0);
-	int *desc_5321_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5321_32);
-	
-	std::vector<int> descv_5521_32 = init_desc(5,5,2,1,0,0);
-	int *desc_5521_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5521_32);
-	
-	std::vector<int> descv_5522_32 = init_desc(5,5,2,2,0,0);
-	int *desc_5522_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5522_32);
-	
-	std::vector<int> descv_5511_32 = init_desc(5,5,1,1,0,0);
-	int *desc_5511_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5511_32);
-	
-	/*
-	auto init_matrix_A5624_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{0,1,2,3,6,7,8,9};
-			case 1:	return std::vector<double>{4,5,10,11};
-			case 2:	return std::vector<double>{12,13,14,15,18,19,20,21};
-			case 3:	return std::vector<double>{16,17,22,23};
-			case 4:	return std::vector<double>{24,25,26,27};
-			case 5:	return std::vector<double>{28,29};
-		}
-	};
-	auto init_matrix_I21 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,0};
-			case 1:	return std::vector<double>{0,0,0,1,0,0};
-			case 2:	return std::vector<double>{0,1,0,0,0,0};
-			case 3:	return std::vector<double>{0,0,0,0,1,0};
-			case 4:	return std::vector<double>{0,0,1,0,0,0};
-			case 5:	return std::vector<double>{0,0,0,0,0,1};
-		}
-	};
-	auto init_matrix_I11 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,0};
-			case 1:	return std::vector<double>{0,0,0,0,1,0};
-			case 2:	return std::vector<double>{0,0,0,0,0,1};
-			case 3:	return std::vector<double>{1,0,0,0,0,0};
-			case 4:	return std::vector<double>{0,1,0,0,0,0};
-			case 5:	return std::vector<double>{0,0,0,0,0,1};
-		}
-	};
-	auto init_matrix_I4411 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,1};
-			case 1:	return std::vector<double>{0,0,0,0};
-			case 2:	return std::vector<double>{0,0,0,0};
-			case 3:	return std::vector<double>{1,0,0,1};
-		}
-	};
-	auto init_matrix_I4422 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,1};
-			case 1:	return std::vector<double>{0,0,0,0};
-			case 2:	return std::vector<double>{0,0,0,0};
-			case 3:	return std::vector<double>{1,0,0,1};
-		}
-	};
-	auto init_matrix_I5522 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,1,0,0,0,1};
-			case 1:	return std::vector<double>{0,0,0,0,0,0};
-			case 2:	return std::vector<double>{0,0,0,0,0,0};
-			case 3:	return std::vector<double>{1,0,0,1};
-		}
-	};
-	auto init_matrix_I5511_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0};
-			case 1:	return std::vector<double>{0,0,0,1};
-			case 2:	return std::vector<double>{0,0,0,0,0,1};
-			case 3:	return std::vector<double>{1,0,0,0};
-			case 4:	return std::vector<double>{0,1,0};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_I5521_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,0};
-			case 1:	return std::vector<double>{0,0,1,0};
-			case 2:	return std::vector<double>{0,1,0,0,0,0};
-			case 3:	return std::vector<double>{0,0,0,1};
-			case 4:	return std::vector<double>{0,0,1};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_I5522_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,1,0};
-			case 1:	return std::vector<double>{0,0,0,0};
-			case 2:	return std::vector<double>{0,0,0,0,0,0};
-			case 3:	return std::vector<double>{1,0,0,1};
-			case 4:	return std::vector<double>{0,0,1};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_I3321_11 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,1,0,0,0,1};
-		}
-	};
-	auto init_matrix_I3321_21 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,1};
-			case 1:	return std::vector<double>{0,1,0};
-		}
-	};
-	auto init_matrix_A5522_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,2,5,6,7,10};
-			case 1:	return std::vector<double>{3,4,8,9};
-			case 2:	return std::vector<double>{11,12,15,16,17,20};
-			case 3:	return std::vector<double>{13,14,18,19};
-			case 4:	return std::vector<double>{21,22,25};
-			case 5:	return std::vector<double>{23,24};
-		}		
-	};
-	*/
-	auto init_matrix_I3311_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0};
-			case 1:	return std::vector<double>{0};
-			case 2:	return std::vector<double>{0,0};
-			case 3:	return std::vector<double>{1};
-			case 4:	return std::vector<double>{0,1};
-			case 5:	return std::vector<double>{0};
-		}
-	};
-	auto init_matrix_I5511_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,0};
-			case 1:	return std::vector<double>{0,0,0,1};
-			case 2:	return std::vector<double>{0,0,0,0,0,1};
-			case 3:	return std::vector<double>{1,0,0,0};
-			case 4:	return std::vector<double>{0,1,0};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_I5521_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,0,0,0};
-			case 1:	return std::vector<double>{0,1,0,0};
-			case 2:	return std::vector<double>{0,0,1,0,0,0};
-			case 3:	return std::vector<double>{0,0,0,1};
-			case 4:	return std::vector<double>{0,0,1};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_I5522_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,0,0,1,0,0};
-			case 1:	return std::vector<double>{0,0,0,0};
-			case 2:	return std::vector<double>{0,0,0,0,0,0};
-			case 3:	return std::vector<double>{1,0,0,1};
-			case 4:	return std::vector<double>{0,0,1};
-			case 5:	return std::vector<double>{0,0};
-		}
-	};
-	auto init_matrix_A5321_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,6,3,8};
-			case 1:	return std::vector<double>{2,7};
-			case 2:	return std::vector<double>{11,16,13,18};
-			case 3:	return std::vector<double>{12,17};
-			case 4:	return std::vector<double>{21,23};
-			case 5:	return std::vector<double>{22};
-		}
-	};
-	auto init_matrix_A5521_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,6,3,8,5,10};
-			case 1:	return std::vector<double>{2,7,4,9};
-			case 2:	return std::vector<double>{11,16,13,18,15,20};
-			case 3:	return std::vector<double>{12,17,14,19};
-			case 4:	return std::vector<double>{21,23,25};
-			case 5:	return std::vector<double>{22,24};
-		}
-	};
-	auto init_matrix_A5522_32 = [&]()
-	{
-		switch(my_rank)
-		{
-			case 0:	return std::vector<double>{1,6,2,7,5,10};
-			case 1:	return std::vector<double>{3,8,4,9};
-			case 2:	return std::vector<double>{11,16,12,17,15,20};
-			case 3:	return std::vector<double>{13,18,14,19};
-			case 4:	return std::vector<double>{21,22,25};
-			case 5:	return std::vector<double>{23,24};
-		}
-	};
+    std::vector<int> descv_5321_32 = init_desc(5,3,2,1,0,0);
+    int *desc_5321_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5321_32);
+    
+    std::vector<int> descv_5521_32 = init_desc(5,5,2,1,0,0);
+    int *desc_5521_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5521_32);
+    
+    std::vector<int> descv_5522_32 = init_desc(5,5,2,2,0,0);
+    int *desc_5522_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5522_32);
+    
+    std::vector<int> descv_5511_32 = init_desc(5,5,1,1,0,0);
+    int *desc_5511_32 = ModuleBase::GlobalFunc::VECTOR_TO_PTR(descv_5511_32);
+    
+    /*
+    auto init_matrix_A5624_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{0,1,2,3,6,7,8,9};
+            case 1:	return std::vector<double>{4,5,10,11};
+            case 2:	return std::vector<double>{12,13,14,15,18,19,20,21};
+            case 3:	return std::vector<double>{16,17,22,23};
+            case 4:	return std::vector<double>{24,25,26,27};
+            case 5:	return std::vector<double>{28,29};
+        }
+    };
+    auto init_matrix_I21 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,0};
+            case 1:	return std::vector<double>{0,0,0,1,0,0};
+            case 2:	return std::vector<double>{0,1,0,0,0,0};
+            case 3:	return std::vector<double>{0,0,0,0,1,0};
+            case 4:	return std::vector<double>{0,0,1,0,0,0};
+            case 5:	return std::vector<double>{0,0,0,0,0,1};
+        }
+    };
+    auto init_matrix_I11 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,0};
+            case 1:	return std::vector<double>{0,0,0,0,1,0};
+            case 2:	return std::vector<double>{0,0,0,0,0,1};
+            case 3:	return std::vector<double>{1,0,0,0,0,0};
+            case 4:	return std::vector<double>{0,1,0,0,0,0};
+            case 5:	return std::vector<double>{0,0,0,0,0,1};
+        }
+    };
+    auto init_matrix_I4411 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,1};
+            case 1:	return std::vector<double>{0,0,0,0};
+            case 2:	return std::vector<double>{0,0,0,0};
+            case 3:	return std::vector<double>{1,0,0,1};
+        }
+    };
+    auto init_matrix_I4422 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,1};
+            case 1:	return std::vector<double>{0,0,0,0};
+            case 2:	return std::vector<double>{0,0,0,0};
+            case 3:	return std::vector<double>{1,0,0,1};
+        }
+    };
+    auto init_matrix_I5522 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,1,0,0,0,1};
+            case 1:	return std::vector<double>{0,0,0,0,0,0};
+            case 2:	return std::vector<double>{0,0,0,0,0,0};
+            case 3:	return std::vector<double>{1,0,0,1};
+        }
+    };
+    auto init_matrix_I5511_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0};
+            case 1:	return std::vector<double>{0,0,0,1};
+            case 2:	return std::vector<double>{0,0,0,0,0,1};
+            case 3:	return std::vector<double>{1,0,0,0};
+            case 4:	return std::vector<double>{0,1,0};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_I5521_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,0};
+            case 1:	return std::vector<double>{0,0,1,0};
+            case 2:	return std::vector<double>{0,1,0,0,0,0};
+            case 3:	return std::vector<double>{0,0,0,1};
+            case 4:	return std::vector<double>{0,0,1};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_I5522_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,1,0};
+            case 1:	return std::vector<double>{0,0,0,0};
+            case 2:	return std::vector<double>{0,0,0,0,0,0};
+            case 3:	return std::vector<double>{1,0,0,1};
+            case 4:	return std::vector<double>{0,0,1};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_I3321_11 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,1,0,0,0,1};
+        }
+    };
+    auto init_matrix_I3321_21 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,1};
+            case 1:	return std::vector<double>{0,1,0};
+        }
+    };
+    auto init_matrix_A5522_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,2,5,6,7,10};
+            case 1:	return std::vector<double>{3,4,8,9};
+            case 2:	return std::vector<double>{11,12,15,16,17,20};
+            case 3:	return std::vector<double>{13,14,18,19};
+            case 4:	return std::vector<double>{21,22,25};
+            case 5:	return std::vector<double>{23,24};
+        }		
+    };
+    */
+    auto init_matrix_I3311_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0};
+            case 1:	return std::vector<double>{0};
+            case 2:	return std::vector<double>{0,0};
+            case 3:	return std::vector<double>{1};
+            case 4:	return std::vector<double>{0,1};
+            case 5:	return std::vector<double>{0};
+        }
+    };
+    auto init_matrix_I5511_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,0};
+            case 1:	return std::vector<double>{0,0,0,1};
+            case 2:	return std::vector<double>{0,0,0,0,0,1};
+            case 3:	return std::vector<double>{1,0,0,0};
+            case 4:	return std::vector<double>{0,1,0};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_I5521_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,0,0,0};
+            case 1:	return std::vector<double>{0,1,0,0};
+            case 2:	return std::vector<double>{0,0,1,0,0,0};
+            case 3:	return std::vector<double>{0,0,0,1};
+            case 4:	return std::vector<double>{0,0,1};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_I5522_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,0,0,1,0,0};
+            case 1:	return std::vector<double>{0,0,0,0};
+            case 2:	return std::vector<double>{0,0,0,0,0,0};
+            case 3:	return std::vector<double>{1,0,0,1};
+            case 4:	return std::vector<double>{0,0,1};
+            case 5:	return std::vector<double>{0,0};
+        }
+    };
+    auto init_matrix_A5321_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,6,3,8};
+            case 1:	return std::vector<double>{2,7};
+            case 2:	return std::vector<double>{11,16,13,18};
+            case 3:	return std::vector<double>{12,17};
+            case 4:	return std::vector<double>{21,23};
+            case 5:	return std::vector<double>{22};
+        }
+    };
+    auto init_matrix_A5521_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,6,3,8,5,10};
+            case 1:	return std::vector<double>{2,7,4,9};
+            case 2:	return std::vector<double>{11,16,13,18,15,20};
+            case 3:	return std::vector<double>{12,17,14,19};
+            case 4:	return std::vector<double>{21,23,25};
+            case 5:	return std::vector<double>{22,24};
+        }
+    };
+    auto init_matrix_A5522_32 = [&]()
+    {
+        switch(my_rank)
+        {
+            case 0:	return std::vector<double>{1,6,2,7,5,10};
+            case 1:	return std::vector<double>{3,8,4,9};
+            case 2:	return std::vector<double>{11,16,12,17,15,20};
+            case 3:	return std::vector<double>{13,18,14,19};
+            case 4:	return std::vector<double>{21,22,25};
+            case 5:	return std::vector<double>{23,24};
+        }
+    };
 
-	std::vector<double> mA5321_32 = init_matrix_A5321_32();
-	std::vector<double> mA5522_32 = init_matrix_A5522_32();
-	std::vector<double> mI3311_32 = init_matrix_I3311_32();
-	std::vector<double> mI5511_32 = init_matrix_I5511_32();
-	std::vector<double> mI5521_32 = init_matrix_I5521_32();
-	std::vector<double> mC(100);
-	ScalapackConnector::pgemm( 'T','N', 3,5,5, 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mA5321_32),1,1,desc_5321_32, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mI5511_32),1,1,desc_5511_32, 0, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mC),1,1,desc_5522_32 );
-	
-	auto check_matrix = [&](const std::vector<double> &v1, const std::vector<double> &v2)
-	{
-		const size_t len = min(v1.size(),v2.size());
-		for(int i=0; i<len; ++i)
-			if(v1[i]!=v2[i])
-				std::cout<<my_rank<<std::endl;
-	};
-	check_matrix(mA5522_32,mC);
-	ofs_matrix(mC);
+    std::vector<double> mA5321_32 = init_matrix_A5321_32();
+    std::vector<double> mA5522_32 = init_matrix_A5522_32();
+    std::vector<double> mI3311_32 = init_matrix_I3311_32();
+    std::vector<double> mI5511_32 = init_matrix_I5511_32();
+    std::vector<double> mI5521_32 = init_matrix_I5521_32();
+    std::vector<double> mC(100);
+    ScalapackConnector::pgemm( 'T','N', 3,5,5, 1, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mA5321_32),1,1,desc_5321_32, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mI5511_32),1,1,desc_5511_32, 0, ModuleBase::GlobalFunc::VECTOR_TO_PTR(mC),1,1,desc_5522_32 );
+    
+    auto check_matrix = [&](const std::vector<double> &v1, const std::vector<double> &v2)
+    {
+        const size_t len = min(v1.size(),v2.size());
+        for(int i=0; i<len; ++i)
+            if(v1[i]!=v2[i])
+                std::cout<<my_rank<<std::endl;
+    };
+    check_matrix(mA5522_32,mC);
+    ofs_matrix(mC);
 
-	MPI_Finalize();
+    MPI_Finalize();
 }
diff --git a/source/source_lcao/module_ri/test_code/test_function.h b/source/source_lcao/module_ri/test_code/test_function.h
index b2ead49ad03..3c386719b35 100644
--- a/source/source_lcao/module_ri/test_code/test_function.h
+++ b/source/source_lcao/module_ri/test_code/test_function.h
@@ -17,15 +17,15 @@
 #ifdef __MPI
 static void MPI_RANK_OFSTREAM( const std::string& file_name, std::stringstream &content )
 {
-	std::stringstream file;
-	int my_rank;	MPI_Comm_rank(MPI_COMM_WORLD,&my_rank);
-	file<<file_name<<"_"<<my_rank;
+    std::stringstream file;
+    int my_rank;	MPI_Comm_rank(MPI_COMM_WORLD,&my_rank);
+    file<<file_name<<"_"<<my_rank;
 
-	std::ofstream ofs(file.str().c_str(), std::ofstream::app);
-	ofs<<content.str();
+    std::ofstream ofs(file.str().c_str(), std::ofstream::app);
+    ofs<<content.str();
 
-	content.str("");
-	ofs.close();
+    content.str("");
+    ofs.close();
 }
 #endif
 
@@ -33,95 +33,95 @@ static void MPI_RANK_OFSTREAM( const std::string& file_name, std::stringstream &
 template<typename T1,typename T2>
 static std::ostream & operator<<( std::ostream & os, const std::pair<T1,T2> &p )
 {
-	os<<"<"<<p.first<<","<<p.second<<">";
-	return os;
+    os<<"<"<<p.first<<","<<p.second<<">";
+    return os;
 }
 
 // Peize Lin add 2016-06-06
 template<typename T>
 static std::ostream & operator<<( std::ostream & os, const std::vector<T> &v )
 {
-	os<<"[";
-	for( const T &i : v )
-		os<<i<<std::endl;
-	os<<"]";
-	return os;
+    os<<"[";
+    for( const T &i : v )
+        os<<i<<std::endl;
+    os<<"]";
+    return os;
 }
 
 // Peize Lin add 2016-06-06
 template<typename T>
 static std::ostream & operator<<( std::ostream & os, const std::valarray<T> &v )
 {
-	os<<"[";
-	for( const T &i : v )
-		os<<i<<std::endl;
-	os<<"]";
-	return os;
+    os<<"[";
+    for( const T &i : v )
+        os<<i<<std::endl;
+    os<<"]";
+    return os;
 }
 
 // Peize Lin add 2016-06-06
 template<typename T, size_t N>
 static std::ostream & operator<<( std::ostream & os, const std::array<T,N> &v )
 {
-	os<<"[";
-	for( const T &i : v )
-		os<<i<<"\t";
-	os<<"]";
-	return os;
+    os<<"[";
+    for( const T &i : v )
+        os<<i<<"\t";
+    os<<"]";
+    return os;
 }
 
 // Peize Lin add 2016-06-06
 template<typename T>
 static std::ostream & operator<<( std::ostream & os, const std::set<T> &v )
 {
-	os<<"(";
-	for( const T &i : v )
-		os<<i<<"\t";
-	os<<")";
-	return os;
+    os<<"(";
+    for( const T &i : v )
+        os<<i<<"\t";
+    os<<")";
+    return os;
 }
 
 // Peize Lin add 2016-06-06
 template<typename T1, typename T2>
 static std::ostream & operator<<( std::ostream & os, const std::map<T1,T2> &v )
 {
-	for( const auto &i : v )
+    for( const auto &i : v )
 //		os<<"{"<<i.first<<":"<<i.second<<"}"<<"\t";
-		os<<i.first<<std::endl<<i.second<<std::endl;
-	return os;
+        os<<i.first<<std::endl<<i.second<<std::endl;
+    return os;
 }
 
 // Peize Lin add 2016-10-10
 static double cal_time( const timeval &t_begin )
 {
-	timeval t_end;
-	gettimeofday( &t_end, NULL);
-	return (double)(t_end.tv_sec-t_begin.tv_sec) + (double)(t_end.tv_usec-t_begin.tv_usec)/1000000.0;
+    timeval t_end;
+    gettimeofday( &t_end, NULL);
+    return (double)(t_end.tv_sec-t_begin.tv_sec) + (double)(t_end.tv_usec-t_begin.tv_usec)/1000000.0;
 }
 
 // Peize Lin add 2016-10-10
 static double cut_time( timeval &t )
 {
-	const double time = cal_time(t);
-	gettimeofday( &t, NULL);
-	return time;
+    const double time = cal_time(t);
+    gettimeofday( &t, NULL);
+    return time;
 }
 
 // Peize Lin add 2019-12-12
 static std::vector<double> get_memory(const int N)
 {
-	std::vector<double> m;
-	std::string s;
-	std::ifstream ifs("/proc/meminfo");
-	ifs>>s>>s;
-	m.push_back(stoi(s)/1024);
-	for(int i=1; i<N; ++i)
-	{
-		ifs>>s>>s>>s;
-		m.push_back(stoi(s)/1024);
-	}
-	ifs.close();
-	return m;
+    std::vector<double> m;
+    std::string s;
+    std::ifstream ifs("/proc/meminfo");
+    ifs>>s>>s;
+    m.push_back(stoi(s)/1024);
+    for(int i=1; i<N; ++i)
+    {
+        ifs>>s>>s>>s;
+        m.push_back(stoi(s)/1024);
+    }
+    ifs.close();
+    return m;
 }
 
 #endif		// TEST_FUNCTION_H
diff --git a/source/source_lcao/pulay_fs_center2.cpp b/source/source_lcao/pulay_fs_center2.cpp
index 1b4c4e8e136..eacbc5088ab 100644
--- a/source/source_lcao/pulay_fs_center2.cpp
+++ b/source/source_lcao/pulay_fs_center2.cpp
@@ -2,108 +2,108 @@
 
 template<>  // gamma-only, provided xy
 void PulayForceStress::cal_pulay_fs(
-		ModuleBase::matrix& force,
-		ModuleBase::matrix& stress,
-		const module_dm::DensityMatrix<double, double>& dm,
-		const UnitCell& ucell,
-		const Parallel_Orbitals& pv,
-		const double* (&dHSx)[3],
-		const double* (&dHSxy)[6],
-		const bool& isforce,
-		const bool& isstress,
-		Record_adj* ra,
-		const double& factor_force,
-		const double& factor_stress)
+        ModuleBase::matrix& force,
+        ModuleBase::matrix& stress,
+        const module_dm::DensityMatrix<double, double>& dm,
+        const UnitCell& ucell,
+        const Parallel_Orbitals& pv,
+        const double* (&dHSx)[3],
+        const double* (&dHSxy)[6],
+        const bool& isforce,
+        const bool& isstress,
+        Record_adj* ra,
+        const double& factor_force,
+        const double& factor_stress)
 {
-	ModuleBase::TITLE("Forces", "cal_pulay_fs");
-	ModuleBase::timer::start("Forces", "cal_pulay_fs");
+    ModuleBase::TITLE("Forces", "cal_pulay_fs");
+    ModuleBase::timer::start("Forces", "cal_pulay_fs");
 
-	const int nspin = PARAM.inp.nspin;
-	const int nlocal = PARAM.globalv.nlocal;
+    const int nspin = PARAM.inp.nspin;
+    const int nlocal = PARAM.globalv.nlocal;
 
-	for (int i = 0; i < nlocal; ++i)
-	{
-		const int iat = ucell.iwt2iat[i];
-		for (int j = 0; j < nlocal; ++j)
-		{
-			const int mu = pv.global2local_row(j);
-			const int nu = pv.global2local_col(i);
+    for (int i = 0; i < nlocal; ++i)
+    {
+        const int iat = ucell.iwt2iat[i];
+        for (int j = 0; j < nlocal; ++j)
+        {
+            const int mu = pv.global2local_row(j);
+            const int nu = pv.global2local_col(i);
 
-			if (mu >= 0 && nu >= 0)
-			{
-				const int index = mu * pv.ncol + nu;
-				double sum = 0.0;
-				for (int is = 0; is < nspin; ++is) 
-				{ 
-					sum += dm.get_dmk(is + 1, 0, nu, mu); 
-				}
-				if (isforce)
-				{
-					const double sumf = sum * factor_force;
-					for (int i = 0; i < 3; ++i) 
-					{ 
-						force(iat, i) += sumf * 2.0 * dHSx[i][index]; 
-					}
-				}
-				if (isstress)
-				{
-					const double sums = sum * factor_stress;
-					int ij = 0;
-					for (int i = 0; i < 3;++i) 
-					{ 
-						for (int j = i; j < 3; ++j) 
-						{ 
-							stress(i, j) += sums * dHSxy[ij++][index]; 
-						} 
-					}
-				}
-			}
-		}
-	}
+            if (mu >= 0 && nu >= 0)
+            {
+                const int index = mu * pv.ncol + nu;
+                double sum = 0.0;
+                for (int is = 0; is < nspin; ++is) 
+                { 
+                    sum += dm.get_dmk(is + 1, 0, nu, mu); 
+                }
+                if (isforce)
+                {
+                    const double sumf = sum * factor_force;
+                    for (int i = 0; i < 3; ++i) 
+                    { 
+                        force(iat, i) += sumf * 2.0 * dHSx[i][index]; 
+                    }
+                }
+                if (isstress)
+                {
+                    const double sums = sum * factor_stress;
+                    int ij = 0;
+                    for (int i = 0; i < 3;++i) 
+                    { 
+                        for (int j = i; j < 3; ++j) 
+                        { 
+                            stress(i, j) += sums * dHSxy[ij++][index]; 
+                        } 
+                    }
+                }
+            }
+        }
+    }
 
-	if (isstress) 
-	{ 
-		StressTools::stress_fill(ucell.lat0, ucell.omega, stress);
-	}
+    if (isstress) 
+    { 
+        StressTools::stress_fill(ucell.lat0, ucell.omega, stress);
+    }
 
-	ModuleBase::timer::end("Forces", "cal_pulay_fs");
+    ModuleBase::timer::end("Forces", "cal_pulay_fs");
 }
 
 
 template<>  //multi-k, provided xy
 void PulayForceStress::cal_pulay_fs(
-		ModuleBase::matrix& force,
-		ModuleBase::matrix& stress,
-		const module_dm::DensityMatrix<std::complex<double>, double>& dm,
-		const UnitCell& ucell,
-		const Parallel_Orbitals& pv,
-		const double* (&dHSx)[3],
-		const double* (&dHSxy)[6],
-		const bool& isforce,
-		const bool& isstress,
-		Record_adj* ra,
-		const double& factor_force,
-		const double& factor_stress)
+        ModuleBase::matrix& force,
+        ModuleBase::matrix& stress,
+        const module_dm::DensityMatrix<std::complex<double>, double>& dm,
+        const UnitCell& ucell,
+        const Parallel_Orbitals& pv,
+        const double* (&dHSx)[3],
+        const double* (&dHSxy)[6],
+        const bool& isforce,
+        const bool& isstress,
+        Record_adj* ra,
+        const double& factor_force,
+        const double& factor_stress)
 {
-	auto stress_func = [](ModuleBase::matrix& local_s, 
-			const double& dm2d1_s, 
-			const double** dHSx, 
-			const double** dHSxy, 
-			const double* dtau, 
-			const int& irr)
-	{
-		int ij = 0;
-		for (int i = 0; i < 3; ++i) 
-		{ 
-			for (int j = i; j < 3; ++j) 
-			{ 
-				local_s(i, j) += dm2d1_s * dHSxy[ij++][irr]; 
-			} 
-		}
-	};
-	cal_pulay_fs(force, stress, dm, ucell, pv, dHSx, dHSxy, 
-			nullptr, isforce, isstress, ra, 
-			factor_force, factor_stress, stress_func);
+    auto stress_func = [](ModuleBase::matrix& local_s, 
+            const double& dm2d1_s, 
+            const double** dHSx, 
+            const double** dHSxy, 
+            const double* dtau, 
+            const int& irr)
+    {
+        int ij = 0;
+        for (int i = 0; i < 3; ++i) 
+        { 
+            for (int j = i; j < 3; ++j) 
+            { 
+                local_s(i, j) += dm2d1_s * dHSxy[ij++][irr]; 
+            } 
+        }
+    };
+    cal_pulay_fs(force, stress, dm, ucell, pv, dHSx, dHSxy, 
+            nullptr, isforce, isstress, ra, 
+            factor_force, factor_stress, stress_func);
 }
 
 
@@ -122,23 +122,23 @@ void PulayForceStress::cal_pulay_fs(
         const double& factor_force,
         const double& factor_stress)
 {
-	auto stress_func = [](ModuleBase::matrix& local_s, 
-			const double& dm2d1_s, 
-			const double** dHSx, 
-			const double** dHSxy, 
-			const double* dtau, 
-			const int& irr)
-	{
-		for (int i = 0; i < 3; ++i) 
-		{ 
-			for (int j = i; j < 3; ++j) 
-			{ 
-				local_s(i, j) += dm2d1_s * dHSx[i][irr] * dtau[irr * 3 + j]; 
-			} 
-		}
-	};
-	cal_pulay_fs(force, stress, dm, ucell, pv, dHSx, 
-			nullptr, dtau, isforce, isstress, ra, 
-			factor_force, factor_stress, stress_func);
+    auto stress_func = [](ModuleBase::matrix& local_s, 
+            const double& dm2d1_s, 
+            const double** dHSx, 
+            const double** dHSxy, 
+            const double* dtau, 
+            const int& irr)
+    {
+        for (int i = 0; i < 3; ++i) 
+        { 
+            for (int j = i; j < 3; ++j) 
+            { 
+                local_s(i, j) += dm2d1_s * dHSx[i][irr] * dtau[irr * 3 + j]; 
+            } 
+        }
+    };
+    cal_pulay_fs(force, stress, dm, ucell, pv, dHSx, 
+            nullptr, dtau, isforce, isstress, ra, 
+            factor_force, factor_stress, stress_func);
 }
 
diff --git a/source/source_lcao/rho_tau_lcao.cpp b/source/source_lcao/rho_tau_lcao.cpp
index 172864ae6c3..a448165abb5 100644
--- a/source/source_lcao/rho_tau_lcao.cpp
+++ b/source/source_lcao/rho_tau_lcao.cpp
@@ -25,10 +25,10 @@ void LCAO_domain::dm2rho(std::vector<hamilt::HContainer<double>*> &dmr,
     if(!skip_normalize)chr->renormalize_rho(nelec, omega);
 
     // should be moved somewhere else, mohan 20251024
-	if (XC_Functional::get_ked_flag())
-	{
-		dm2tau(dmr, nspin, chr);
-	}
+    if (XC_Functional::get_ked_flag())
+    {
+        dm2tau(dmr, nspin, chr);
+    }
 
     // symmetrize of charge density should be here, mohan 20251023
 
@@ -44,11 +44,11 @@ void LCAO_domain::dm2tau(std::vector<hamilt::HContainer<double>*> &dmr,
     ModuleBase::TITLE("LCAO_domain", "dm2tau");
     ModuleBase::timer::start("LCAO_domain", "dm2tau");
 
-	for (int is = 0; is < nspin; is++)
-	{
-		ModuleBase::GlobalFunc::ZEROS(chr->kin_r[is], chr->nrxx);
-	}
-	ModuleGint::cal_gint_tau(dmr, nspin, chr->kin_r);
+    for (int is = 0; is < nspin; is++)
+    {
+        ModuleBase::GlobalFunc::ZEROS(chr->kin_r[is], chr->nrxx);
+    }
+    ModuleGint::cal_gint_tau(dmr, nspin, chr->kin_r);
 
     ModuleBase::timer::end("LCAO_domain", "dm2tau");
 }
diff --git a/source/source_lcao/rho_tau_lcao.h b/source/source_lcao/rho_tau_lcao.h
index 0759314bae3..174e8ed9784 100644
--- a/source/source_lcao/rho_tau_lcao.h
+++ b/source/source_lcao/rho_tau_lcao.h
@@ -7,16 +7,16 @@
 // generate charge density from different basis or methods
 namespace LCAO_domain
 {
-	void dm2rho(std::vector<hamilt::HContainer<double>*> &dmr,
-			const int nspin,
-			Charge* chr,
-			const double nelec,
-			const double omega,
-			const bool skip_normalize);
+    void dm2rho(std::vector<hamilt::HContainer<double>*> &dmr,
+            const int nspin,
+            Charge* chr,
+            const double nelec,
+            const double omega,
+            const bool skip_normalize);
 
-	void dm2tau(std::vector<hamilt::HContainer<double>*> &dmr,
-			const int nspin,
-			Charge* chr);
+    void dm2tau(std::vector<hamilt::HContainer<double>*> &dmr,
+            const int nspin,
+            Charge* chr);
 }
 
 #endif
diff --git a/source/source_lcao/setup_deepks.h b/source/source_lcao/setup_deepks.h
index f9ac688fe39..1948aea0443 100644
--- a/source/source_lcao/setup_deepks.h
+++ b/source/source_lcao/setup_deepks.h
@@ -32,30 +32,30 @@ class Setup_DeePKS
 
     std::string dpks_out_type;
 
-	void before_runner(
-			const UnitCell &ucell, // unitcell
-			const int nks, // k points
+    void before_runner(
+            const UnitCell &ucell, // unitcell
+            const int nks, // k points
             const LCAO_Orbitals &orb, // orbital info
-			Parallel_Orbitals &pv, // parallel orbitals
-			const Input_para &inp);
+            Parallel_Orbitals &pv, // parallel orbitals
+            const Input_para &inp);
 
     void build_overlap(
-		const UnitCell &ucell,
-		const LCAO_Orbitals &orb,
-		const Parallel_Orbitals &pv,
-		const Grid_Driver &gd,
+        const UnitCell &ucell,
+        const LCAO_Orbitals &orb,
+        const Parallel_Orbitals &pv,
+        const Grid_Driver &gd,
         TwoCenterIntegrator &overlap_orb_alpha,
-		const Input_para &inp);
+        const Input_para &inp);
 
     void delta_e(
-		const UnitCell& ucell,
+        const UnitCell& ucell,
         const K_Vectors &kv,
-		const LCAO_Orbitals& orb,
-	    const Parallel_Orbitals &pv, // parallel orbitals
-		const Grid_Driver &gd,
-		const std::vector<std::vector<TK>>& dm_vec,
+        const LCAO_Orbitals& orb,
+        const Parallel_Orbitals &pv, // parallel orbitals
+        const Grid_Driver &gd,
+        const std::vector<std::vector<TK>>& dm_vec,
         elecstate::fenergy &f_en,
-		const Input_para &inp);
+        const Input_para &inp);
 
 };
 
@@ -66,17 +66,17 @@ namespace DeePKS_domain
 {
 
 void write_forces(
-	const ModuleBase::matrix &fcs,
-	const ModuleBase::matrix &fvnl_dalpha,
-	const std::string &dpks_out_type,
-	const Input_para &inp);
+    const ModuleBase::matrix &fcs,
+    const ModuleBase::matrix &fvnl_dalpha,
+    const std::string &dpks_out_type,
+    const Input_para &inp);
 
 void write_stress(
-	const ModuleBase::matrix &scs,
-	const ModuleBase::matrix &svnl_dalpha,
-	const double &omega,
-	const std::string &dpks_out_type,
-	const Input_para &inp);
+    const ModuleBase::matrix &scs,
+    const ModuleBase::matrix &svnl_dalpha,
+    const double &omega,
+    const std::string &dpks_out_type,
+    const Input_para &inp);
 
 } // namespace DeePKS_domain
 
diff --git a/source/source_lcao/setup_exx.cpp b/source/source_lcao/setup_exx.cpp
index 0285c786a9c..c1371d33b96 100644
--- a/source/source_lcao/setup_exx.cpp
+++ b/source/source_lcao/setup_exx.cpp
@@ -42,12 +42,12 @@ void Exx_NAO<TK>::init(const UnitCell& ucell, Exx_Info& exx_info)
 
 template <typename TK>
 void Exx_NAO<TK>::before_runner(
-		UnitCell& ucell, // unitcell
-		K_Vectors &kv, // k points
+        UnitCell& ucell, // unitcell
+        K_Vectors &kv, // k points
         const LCAO_Orbitals &orb, // orbital info
         const Parallel_Orbitals &pv, // parallel orbitals
-		const Input_para& inp,
-		Exx_Info& exx_info)
+        const Input_para& inp,
+        Exx_Info& exx_info)
 {
 #ifdef __EXX
     if (inp.calculation == "scf" || inp.calculation == "relax" || inp.calculation == "cell-relax"
@@ -94,13 +94,13 @@ void Exx_NAO<TK>::before_runner(
 
 template <typename TK>
 void Exx_NAO<TK>::before_scf(
-		const UnitCell &ucell, // unitcell
-		const K_Vectors &kv,
-		const LCAO_Orbitals &orb, // orbital info
-		Charge_Mixing* p_chgmix,
-		const int istep,
-		const Input_para& inp,
-		Exx_Info& exx_info)
+        const UnitCell &ucell, // unitcell
+        const K_Vectors &kv,
+        const LCAO_Orbitals &orb, // orbital info
+        Charge_Mixing* p_chgmix,
+        const int istep,
+        const Input_para& inp,
+        Exx_Info& exx_info)
 {
 #ifdef __EXX
     if (inp.calculation != "nscf")
@@ -113,11 +113,11 @@ void Exx_NAO<TK>::before_scf(
         {
             this->exc->exx_beforescf(istep, kv, *p_chgmix, ucell, orb);
         }
-	}
-	else
-	{
-		// do nothing
-	}
+    }
+    else
+    {
+        // do nothing
+    }
 #endif
 }
 
diff --git a/source/source_lcao/setup_exx.h b/source/source_lcao/setup_exx.h
index c0d58d55f69..11f1fb52d96 100644
--- a/source/source_lcao/setup_exx.h
+++ b/source/source_lcao/setup_exx.h
@@ -31,22 +31,22 @@ class Exx_NAO
 
     void init(const UnitCell& ucell, Exx_Info& exx_info);
 
-	void before_runner(
-			UnitCell& ucell, // unitcell
-			K_Vectors &kv, // k points
+    void before_runner(
+            UnitCell& ucell, // unitcell
+            K_Vectors &kv, // k points
             const LCAO_Orbitals &orb, // orbital info
-			const Parallel_Orbitals &pv, // parallel orbitals
-			const Input_para& inp,
-			Exx_Info& exx_info);
-
-	void before_scf(
-			const UnitCell &ucell, // unitcell
-			const K_Vectors &kv,
-			const LCAO_Orbitals &orb, // orbital info
-			Charge_Mixing* p_chgmix,
-			const int istep,
-			const Input_para& inp,
-			Exx_Info& exx_info);
+            const Parallel_Orbitals &pv, // parallel orbitals
+            const Input_para& inp,
+            Exx_Info& exx_info);
+
+    void before_scf(
+            const UnitCell &ucell, // unitcell
+            const K_Vectors &kv,
+            const LCAO_Orbitals &orb, // orbital info
+            Charge_Mixing* p_chgmix,
+            const int istep,
+            const Input_para& inp,
+            Exx_Info& exx_info);
 
 };
 
diff --git a/source/source_md/fire.cpp b/source/source_md/fire.cpp
index b447d50699c..cb4611c6e9c 100644
--- a/source/source_md/fire.cpp
+++ b/source/source_md/fire.cpp
@@ -88,8 +88,8 @@ void FIRE::print_md(std::ofstream& ofs, const bool& cal_stress)
 
     const double max_force = max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU;
 
-	ofs << " LARGEST FORCE (eV/A)      : " << max_force << std::endl;
-	std::cout << " LARGEST FORCE (eV/A)  : " << max_force << std::endl;
+    ofs << " LARGEST FORCE (eV/A)      : " << max_force << std::endl;
+    std::cout << " LARGEST FORCE (eV/A)  : " << max_force << std::endl;
 
     return;
 }
diff --git a/source/source_psi/psi_init_file.cpp b/source/source_psi/psi_init_file.cpp
index 40478b5ffef..29a8619e30b 100644
--- a/source/source_psi/psi_init_file.cpp
+++ b/source/source_psi/psi_init_file.cpp
@@ -57,13 +57,13 @@ void psi_init_file<T>::init_psig(T* psig, const int& ik)
     const int istep = -1;
 
     std::string fn = ModuleIO::filename_output(this->global_readin_dir_,"wf","pw",
-			ik,this->ik2iktot_,this->nspin_,nkstot,
-			out_type,out_app_flag,gamma_only,istep);
+            ik,this->ik2iktot_,this->nspin_,nkstot,
+            out_type,out_app_flag,gamma_only,istep);
 
     ModuleIO::read_wfc_pw(fn, this->pw_wfc_, 
-			this->rank_in_pool_, this->nproc_in_pool_,
-			this->nbands_start_, this->npol_,
-			ik, ik_tot, nkstot, wfcatom);
+            this->rank_in_pool_, this->nproc_in_pool_,
+            this->nbands_start_, this->npol_,
+            ik, ik_tot, nkstot, wfcatom);
 
     assert(this->nbands_start_ <= wfcatom.nr);
     for (int ib = 0; ib < this->nbands_start_; ib++)
diff --git a/source/source_pw/module_ofdft/kedf_manager.cpp b/source/source_pw/module_ofdft/kedf_manager.cpp
index 96a8be470e6..953f406698b 100644
--- a/source/source_pw/module_ofdft/kedf_manager.cpp
+++ b/source/source_pw/module_ofdft/kedf_manager.cpp
@@ -292,7 +292,7 @@ double KEDF_Manager::get_energy() const
         {
             GlobalV::ofs_running << " WARNING: ML >= TF" << std::endl;
             GlobalV::ofs_running << " ML Term = " << this->ml_->ml_energy 
-		    << " Ry, TF Term = " << this->tf_->tf_energy << " Ry." << std::endl;
+            << " Ry, TF Term = " << this->tf_->tf_energy << " Ry." << std::endl;
         }
     }
 #endif
diff --git a/source/source_pw/module_ofdft/kedf_ml.cpp b/source/source_pw/module_ofdft/kedf_ml.cpp
index 4c439b8f30f..4fd92a929e8 100644
--- a/source/source_pw/module_ofdft/kedf_ml.cpp
+++ b/source/source_pw/module_ofdft/kedf_ml.cpp
@@ -109,7 +109,7 @@ void KEDF_ML::set_para(
             }
 
             ofs_running << " feg_net_F = " << this->feg_net_F 
-		    << " (Pauli energy enhancement factor in free electron gas)" << std::endl << std::endl;
+            << " (Pauli energy enhancement factor in free electron gas)" << std::endl << std::endl;
         }
     }
     else
@@ -129,8 +129,8 @@ void KEDF_ML::set_para(
 
         this->cal_tool->set_para(nx, nelec, tf_weight, vw_weight, chi_p, chi_q,
                                 chi_xi, chi_pnl, chi_qnl, nkernel, kernel_type, 
-				kernel_scaling, yukawa_alpha, kernel_file, 
-				this->dV * pw_rho->nxyz, pw_rho, ofs_running);
+                kernel_scaling, yukawa_alpha, kernel_file, 
+                this->dV * pw_rho->nxyz, pw_rho, ofs_running);
     }
     else
     {
diff --git a/source/source_pw/module_ofdft/kedf_ml.h b/source/source_pw/module_ofdft/kedf_ml.h
index 9ac90a2bf64..ea3f7d4383e 100644
--- a/source/source_pw/module_ofdft/kedf_ml.h
+++ b/source/source_pw/module_ofdft/kedf_ml.h
@@ -13,7 +13,7 @@ class KEDF_ML : public ML_Base
     KEDF_ML()
     {
         this->energy_prefactor = 3. /10. * std::pow(3*std::pow(M_PI, 2.0), 2.0/3.0) * 2; 
-	// 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2)
+    // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2)
         this->energy_exponent = 5. / 3.;
     }
 
diff --git a/source/source_pw/module_ofdft/ml_base.cpp b/source/source_pw/module_ofdft/ml_base.cpp
index 2e04cb6231d..e209fda7800 100644
--- a/source/source_pw/module_ofdft/ml_base.cpp
+++ b/source/source_pw/module_ofdft/ml_base.cpp
@@ -27,7 +27,7 @@ void ML_Base::set_device(const std::string& device_inpt, std::ostream& ofs_runni
         }
         else
         {
-	    std::cout << "--------------- Warning: GPU is unavailable ---------------" << std::endl;
+        std::cout << "--------------- Warning: GPU is unavailable ---------------" << std::endl;
 
             ofs_running << "--------------- Warning: GPU is unavailable ---------------" << std::endl;
             ofs_running << "------------------- Running Neural Network on CPU -------------------" << std::endl;
@@ -264,9 +264,9 @@ void ML_Base::get_potential_(const double * const * prho, const ModulePW::PW_Bas
 
         pauli_potential[ir] += factor *
                       (this->energy_exponent * this->enhancement_cpu_ptr[ir] 
-		       + this->pot_gamma_term(ir) + this->pot_p_term_1(ir) + this->pot_q_term_1(ir)
+               + this->pot_gamma_term(ir) + this->pot_p_term_1(ir) + this->pot_q_term_1(ir)
                       + this->pot_xi_term_1(ir) + this->pot_tanhxi_term_1(ir) 
-		      + this->pot_tanhp_term_1(ir) + this->pot_tanhq_term_1(ir));
+              + this->pot_tanhp_term_1(ir) + this->pot_tanhq_term_1(ir));
 
         rpotential(0, ir) += pauli_potential[ir];
     }
diff --git a/source/source_pw/module_ofdft/of_print_info.cpp b/source/source_pw/module_ofdft/of_print_info.cpp
index 1f3a14b7910..53a3addf769 100644
--- a/source/source_pw/module_ofdft/of_print_info.cpp
+++ b/source/source_pw/module_ofdft/of_print_info.cpp
@@ -8,13 +8,13 @@
  * and write the components of the total energy into running_log.
  */
 void OFDFT::print_info(const int iter,
-	ModuleBase::TimePoint &iter_time,
-	const double &energy_current,
-	const double &energy_last,
-	const double &normdLdphi,
-	const elecstate::ElecState *pelec,
-	KEDF_Manager *kedf_manager,
-	const bool conv_esolver)
+    ModuleBase::TimePoint &iter_time,
+    const double &energy_current,
+    const double &energy_last,
+    const double &normdLdphi,
+    const elecstate::ElecState *pelec,
+    KEDF_Manager *kedf_manager,
+    const bool conv_esolver)
 {
     if (iter == 0)
     {
@@ -47,11 +47,11 @@ void OFDFT::print_info(const int iter,
     std::vector<std::string> titles;
     std::vector<double> energies_Ry;
     std::vector<double> energies_eV;
-	if ((PARAM.inp.out_band[0] > 0 && 
-				((iter + 1) % PARAM.inp.out_band[0] == 0 || 
-				 conv_esolver || 
-				 iter == PARAM.inp.scf_nmax)) || 
-			PARAM.inp.init_chg == "file")
+    if ((PARAM.inp.out_band[0] > 0 && 
+                ((iter + 1) % PARAM.inp.out_band[0] == 0 || 
+                 conv_esolver || 
+                 iter == PARAM.inp.scf_nmax)) || 
+            PARAM.inp.init_chg == "file")
     {
         titles.push_back("E_Total");
         energies_Ry.push_back(pelec->f_en.etot);
diff --git a/source/source_pw/module_ofdft/of_print_info.h b/source/source_pw/module_ofdft/of_print_info.h
index dd45e6bbc6d..eaced920260 100644
--- a/source/source_pw/module_ofdft/of_print_info.h
+++ b/source/source_pw/module_ofdft/of_print_info.h
@@ -11,13 +11,13 @@ namespace OFDFT
 {
 
 void print_info(const int iter,
-	ModuleBase::TimePoint &iter_time,
-	const double &energy_current,
-	const double &energy_last,
-	const double &normdLdphi,
-	const elecstate::ElecState *pelec,
-	KEDF_Manager *kedf_manager,
-	const bool conv_esolver);
+    ModuleBase::TimePoint &iter_time,
+    const double &energy_current,
+    const double &energy_last,
+    const double &normdLdphi,
+    const elecstate::ElecState *pelec,
+    KEDF_Manager *kedf_manager,
+    const bool conv_esolver);
 
 }
 
diff --git a/source/source_pw/module_proj/onsite_proj_tools_stress.cpp b/source/source_pw/module_proj/onsite_proj_tools_stress.cpp
index db936f1c4d4..6b1dcf67693 100644
--- a/source/source_pw/module_proj/onsite_proj_tools_stress.cpp
+++ b/source/source_pw/module_proj/onsite_proj_tools_stress.cpp
@@ -30,15 +30,15 @@ double Onsite_Proj_tools<FPTYPE, Device>::cal_stress_dftu(int ik,
 #if defined(__CUDA) || defined(__ROCM)
     if (this->device == base_device::GpuDevice)
     {
-	// orb_corr_tmp
+    // orb_corr_tmp
         resmem_int_op()(orb_corr_tmp, this->ucell_->ntype);
         syncmem_int_h2d_op()(orb_corr_tmp, orb_corr, this->ucell_->ntype);
 
-	// pot_onsite_tmp
+    // pot_onsite_tmp
         resmem_complex_op()(pot_onsite_tmp, size_pot_onsite);
         syncmem_complex_h2d_op()(pot_onsite_tmp, pot_onsite, size_pot_onsite);
 
-	// transfer data from from host to device
+    // transfer data from from host to device
         syncmem_var_h2d_op()(d_wg, h_wg, this->nbands * (ik+1));
         
         // Allocate device memory for stress
@@ -99,7 +99,7 @@ double Onsite_Proj_tools<FPTYPE, Device>::cal_stress_dftu(int ik,
 template <typename FPTYPE, typename Device>
 double Onsite_Proj_tools<FPTYPE, Device>::cal_stress_dspin(int ik,
                                                            int npm,
-					          	   const ModuleBase::Vector3<double>* lambda,
+                                   const ModuleBase::Vector3<double>* lambda,
                                                            const FPTYPE* h_wg)
 {
     double stress_out = 0.0;
diff --git a/source/source_pw/module_pwdft/force_pw_onsite.cpp b/source/source_pw/module_pwdft/force_pw_onsite.cpp
index 4426581eeb8..859eed2a780 100644
--- a/source/source_pw/module_pwdft/force_pw_onsite.cpp
+++ b/source/source_pw/module_pwdft/force_pw_onsite.cpp
@@ -12,9 +12,9 @@ template <typename FPTYPE, typename Device>
 void Forces<FPTYPE, Device>::cal_force_onsite(ModuleBase::matrix& force_onsite,
                                           const ModuleBase::matrix& wg,
                                           const ModulePW::PW_Basis_K* wfc_basis,
-										  const UnitCell& ucell_in,
-										  const Plus_U_Base& dftu,
-										  const psi::Psi <std::complex<FPTYPE>, Device>* psi_in)
+                                          const UnitCell& ucell_in,
+                                          const Plus_U_Base& dftu,
+                                          const psi::Psi <std::complex<FPTYPE>, Device>* psi_in)
 {
     ModuleBase::TITLE("Forces", "cal_force_onsite");
     if(psi_in == nullptr || wfc_basis == nullptr)
diff --git a/source/source_pw/module_pwdft/force_pw_scc.cpp b/source/source_pw/module_pwdft/force_pw_scc.cpp
index dbfce6945a3..32b6f7deeec 100644
--- a/source/source_pw/module_pwdft/force_pw_scc.cpp
+++ b/source/source_pw/module_pwdft/force_pw_scc.cpp
@@ -68,72 +68,72 @@ void Forces<FPTYPE, Device>::cal_force_scc(ModuleBase::matrix& forcescc,
     }
 
     // work space
-	std::vector<double> rhocgnt(rho_basis->ngg);
+    std::vector<double> rhocgnt(rho_basis->ngg);
     ModuleBase::GlobalFunc::ZEROS(rhocgnt.data(), rho_basis->ngg);
 
     rho_basis->real2recip(psic.data(), psic.data());
 
     int igg0 = 0;
     const int ig0 = rho_basis->ig_gge0;
-	if (rho_basis->gg_uniq[0] < 1.0e-8) 
-	{
-		igg0 = 1;
-	}
+    if (rho_basis->gg_uniq[0] < 1.0e-8) 
+    {
+        igg0 = 1;
+    }
 
     double fact = 2.0;
-	for (int nt = 0; nt < ucell_in.ntype; nt++) 
-	{
-		//		Here we compute the G.ne.0 term
-		const int mesh = ucell_in.atoms[nt].ncpp.msh;
-		this->deriv_drhoc_scc(numeric,
-				mesh,
-				ucell_in.atoms[nt].ncpp.r.data(),
-				ucell_in.atoms[nt].ncpp.rab.data(),
-				ucell_in.atoms[nt].ncpp.rho_at.data(),
-				rhocgnt.data(),
-				rho_basis,
-				ucell_in);        
-		int iat = 0;
-		for (int it = 0; it < ucell_in.ntype; it++) {
-			for (int ia = 0; ia < ucell_in.atoms[it].na; ia++) {
-				if (nt == it) {
-					const ModuleBase::Vector3<double> pos
-						= ucell_in.atoms[it].tau[ia];
-					double &force0 = forcescc(iat, 0),
-						   &force1 = forcescc(iat, 1),
-						   &force2 = forcescc(iat, 2);
+    for (int nt = 0; nt < ucell_in.ntype; nt++) 
+    {
+        //		Here we compute the G.ne.0 term
+        const int mesh = ucell_in.atoms[nt].ncpp.msh;
+        this->deriv_drhoc_scc(numeric,
+                mesh,
+                ucell_in.atoms[nt].ncpp.r.data(),
+                ucell_in.atoms[nt].ncpp.rab.data(),
+                ucell_in.atoms[nt].ncpp.rho_at.data(),
+                rhocgnt.data(),
+                rho_basis,
+                ucell_in);        
+        int iat = 0;
+        for (int it = 0; it < ucell_in.ntype; it++) {
+            for (int ia = 0; ia < ucell_in.atoms[it].na; ia++) {
+                if (nt == it) {
+                    const ModuleBase::Vector3<double> pos
+                        = ucell_in.atoms[it].tau[ia];
+                    double &force0 = forcescc(iat, 0),
+                           &force1 = forcescc(iat, 1),
+                           &force2 = forcescc(iat, 2);
 #ifdef _OPENMP
 #pragma omp parallel for reduction(+ : force0) reduction(+ : force1) reduction(+ : force2)
 #endif
-					for (int ig = 0; ig < rho_basis->npw; ++ig) {
-						if (ig == ig0) {
-							continue;
-						}
-						const ModuleBase::Vector3<double> gv
-							= rho_basis->gcar[ig];
-						const double rhocgntigg
-							= rhocgnt[rho_basis->ig2igg[ig]];
-						const double arg = ModuleBase::TWO_PI * (gv * pos);
-						double sinp = 0.0, cosp = 0.0;
-						ModuleBase::libm::sincos(arg, &sinp, &cosp);
-						const std::complex<double> cpm
-							= std::complex<double>(sinp, cosp) * conj(psic[ig]);
-
-						force0 += fact * rhocgntigg * ucell_in.tpiba
-							* gv.x * cpm.real();
-						force1 += fact * rhocgntigg * ucell_in.tpiba
-							* gv.y * cpm.real();
-						force2 += fact * rhocgntigg * ucell_in.tpiba
-							* gv.z * cpm.real();
-					}
-				}
-				iat++;
-			}
-		}
-	}
-
-
-	Parallel_Reduce::reduce_pool(forcescc.c, forcescc.nr * forcescc.nc);
+                    for (int ig = 0; ig < rho_basis->npw; ++ig) {
+                        if (ig == ig0) {
+                            continue;
+                        }
+                        const ModuleBase::Vector3<double> gv
+                            = rho_basis->gcar[ig];
+                        const double rhocgntigg
+                            = rhocgnt[rho_basis->ig2igg[ig]];
+                        const double arg = ModuleBase::TWO_PI * (gv * pos);
+                        double sinp = 0.0, cosp = 0.0;
+                        ModuleBase::libm::sincos(arg, &sinp, &cosp);
+                        const std::complex<double> cpm
+                            = std::complex<double>(sinp, cosp) * conj(psic[ig]);
+
+                        force0 += fact * rhocgntigg * ucell_in.tpiba
+                            * gv.x * cpm.real();
+                        force1 += fact * rhocgntigg * ucell_in.tpiba
+                            * gv.y * cpm.real();
+                        force2 += fact * rhocgntigg * ucell_in.tpiba
+                            * gv.z * cpm.real();
+                    }
+                }
+                iat++;
+            }
+        }
+    }
+
+
+    Parallel_Reduce::reduce_pool(forcescc.c, forcescc.nr * forcescc.nc);
 
     ModuleBase::timer::end("Forces", "cal_force_scc");
     return;
@@ -156,7 +156,7 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
     /// the modulus of g for a given shell
     /// the fourier transform
     /// auxiliary memory for integration
-	std::vector<double> gx_arr(rho_basis->ngg);
+    std::vector<double> gx_arr(rho_basis->ngg);
     double* gx_arr_d = nullptr;
     /// counter on radial mesh points
     /// counter on g shells
@@ -165,12 +165,12 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
     ///
     /// G=0 term
     ///
-	if (rho_basis->gg_uniq[0] < 1.0e-8) 
-	{
-		drhocg[0] = 0.0;
+    if (rho_basis->gg_uniq[0] < 1.0e-8) 
+    {
+        drhocg[0] = 0.0;
         igl0 = 1;
-	} else 
-	{
+    } else 
+    {
         igl0 = 0;
     }
     
@@ -182,19 +182,19 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
 #ifdef _OPENMP
 #pragma omp parallel for
 #endif
-	for (int igl = igl0; igl < rho_basis->ngg; igl++) 
-	{
-		gx_arr[igl] = sqrt(rho_basis->gg_uniq[igl]) * ucell_in.tpiba;
-	}
+    for (int igl = igl0; igl < rho_basis->ngg; igl++) 
+    {
+        gx_arr[igl] = sqrt(rho_basis->gg_uniq[igl]) * ucell_in.tpiba;
+    }
 
-	double *r_d = nullptr;
+    double *r_d = nullptr;
     double *rhoc_d = nullptr;
     double *rab_d = nullptr;
     double *aux_d = nullptr;
     double *drhocg_d = nullptr;
-	if (this->device == base_device::GpuDevice) 
-	{
-		resmem_var_op()(r_d, mesh);
+    if (this->device == base_device::GpuDevice) 
+    {
+        resmem_var_op()(r_d, mesh);
         resmem_var_op()(rhoc_d, mesh);
         resmem_var_op()(rab_d, mesh);
 
@@ -210,43 +210,43 @@ void Forces<FPTYPE, Device>::deriv_drhoc_scc(const bool& numeric,
         syncmem_var_h2d_op()(rhoc_d, rhoc, mesh);
     }
 
-	if(this->device == base_device::GpuDevice) 
-	{
-		hamilt::cal_stress_drhoc_aux_op<FPTYPE, Device>()(
-				r_d,
-				rhoc_d,
-				gx_arr_d+igl0,
-				rab_d,
-				drhocg_d+igl0,
-				mesh,
-				igl0,
-				rho_basis->ngg-igl0,
-				ucell_in.omega,
-				2);
-
-		syncmem_var_d2h_op()(drhocg+igl0, drhocg_d+igl0, rho_basis->ngg-igl0);	
-
-	} 
-	else 
-	{
-		hamilt::cal_stress_drhoc_aux_op<FPTYPE, Device>()(
-				r,
-				rhoc,
-				gx_arr.data()+igl0,
-				rab,
-				drhocg+igl0,
-				mesh,
-				igl0,
-				rho_basis->ngg-igl0,
-				ucell_in.omega,
-				2);
-
-	}
+    if(this->device == base_device::GpuDevice) 
+    {
+        hamilt::cal_stress_drhoc_aux_op<FPTYPE, Device>()(
+                r_d,
+                rhoc_d,
+                gx_arr_d+igl0,
+                rab_d,
+                drhocg_d+igl0,
+                mesh,
+                igl0,
+                rho_basis->ngg-igl0,
+                ucell_in.omega,
+                2);
+
+        syncmem_var_d2h_op()(drhocg+igl0, drhocg_d+igl0, rho_basis->ngg-igl0);	
+
+    } 
+    else 
+    {
+        hamilt::cal_stress_drhoc_aux_op<FPTYPE, Device>()(
+                r,
+                rhoc,
+                gx_arr.data()+igl0,
+                rab,
+                drhocg+igl0,
+                mesh,
+                igl0,
+                rho_basis->ngg-igl0,
+                ucell_in.omega,
+                2);
+
+    }
 
     delmem_var_op()(r_d);
     delmem_var_op()(rhoc_d);
     delmem_var_op()(rab_d);
-	delmem_var_op()(aux_d);
+    delmem_var_op()(aux_d);
     delmem_var_op()(gx_arr_d);
     delmem_var_op()(drhocg_d);
     return;
diff --git a/source/source_pw/module_pwdft/kernels/cuda/stress_op.cu b/source/source_pw/module_pwdft/kernels/cuda/stress_op.cu
index 9e29a364b6e..3edc438302a 100644
--- a/source/source_pw/module_pwdft/kernels/cuda/stress_op.cu
+++ b/source/source_pw/module_pwdft/kernels/cuda/stress_op.cu
@@ -344,7 +344,7 @@ __global__ void cal_stress_nl(
     {
         for (int ii = threadIdx.x; ii < nproj * nproj; ii += blockDim.x) {
             const int ip1 = ii / nproj;
-	        const int ip2 = ii % nproj;
+            const int ip2 = ii % nproj;
             thrust::complex<FPTYPE> ps_qq = 0;
             if(ekb_now != 0)
             {
diff --git a/source/source_pw/module_pwdft/kernels/stress_op.cpp b/source/source_pw/module_pwdft/kernels/stress_op.cpp
index aff61a53d69..66f45f3672b 100644
--- a/source/source_pw/module_pwdft/kernels/stress_op.cpp
+++ b/source/source_pw/module_pwdft/kernels/stress_op.cpp
@@ -590,17 +590,17 @@ void Simpson_Integral
     assert(mesh&1);
 
     asum = 0.00;
-	const size_t end = mesh-2;
+    const size_t end = mesh-2;
     for( size_t i=1; i!=end; i+=2 )
     {
-		const double f1 = func[i]*rab[i];
-		asum += f1 + f1 + func[i+1]*rab[i+1];
+        const double f1 = func[i]*rab[i];
+        asum += f1 + f1 + func[i+1]*rab[i+1];
     }
-	const double f1 = func[mesh-2]*rab[mesh-2];
-	asum += f1+f1;
-	asum += asum;
-	asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1];
-	asum /= 3.0;
+    const double f1 = func[mesh-2]*rab[mesh-2];
+    asum += f1+f1;
+    asum += asum;
+    asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1];
+    asum /= 3.0;
     return;
 }// end subroutine simpson
 
diff --git a/source/source_pw/module_pwdft/op_pw_proj.cpp b/source/source_pw/module_pwdft/op_pw_proj.cpp
index afaadb6eb2c..fd469e7ce53 100644
--- a/source/source_pw/module_pwdft/op_pw_proj.cpp
+++ b/source/source_pw/module_pwdft/op_pw_proj.cpp
@@ -13,10 +13,10 @@ namespace hamilt {
 
 template<typename T, typename Device>
 OnsiteProj<OperatorPW<T, Device>>::OnsiteProj(const int* isk_in,
-		const UnitCell* ucell_in,
-		Plus_U_Base* p_dftu,
-		const bool cal_delta_spin,
-		const bool cal_dftu)
+        const UnitCell* ucell_in,
+        Plus_U_Base* p_dftu,
+        const bool cal_delta_spin,
+        const bool cal_dftu)
 {
     this->classname = "OnsiteProj";
     this->cal_type = calculation_type::pw_onsite;
@@ -265,13 +265,13 @@ void OnsiteProj<OperatorPW<T, Device>>::setup_pw_dftu_indices() const
 
 template<typename T, typename Device>
 void OnsiteProj<OperatorPW<T, Device>>::cal_ps_dftu(
-		const int npol, 
-		const int m) const
+        const int npol, 
+        const int m) const
 {
-	if(!this->has_dftu) 
-	{
-		return;
-	}
+    if(!this->has_dftu) 
+    {
+        return;
+    }
 
     auto* onsite_p = projectors::OnsiteProjector<double, Device>::get_instance();
     const std::complex<double>* becp = onsite_p->get_becp();
@@ -309,59 +309,59 @@ void OnsiteProj<OperatorPW<T, Device>>::cal_ps_dftu(
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_CPU>>::add_onsite_proj(
-		std::complex<float> *hpsi_in, 
-		const int npol, 
-		const int m,
-		const int npwx) const
+        std::complex<float> *hpsi_in, 
+        const int npol, 
+        const int m,
+        const int npwx) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_CPU>>::update_becp(
-		const std::complex<float> *psi_in, 
-		const int npol, 
-		const int m,
-		const int npwx) const
+        const std::complex<float> *psi_in, 
+        const int npol, 
+        const int m,
+        const int npwx) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_CPU>>::cal_ps_delta_spin(
-		const int npol, 
-		const int m) const
+        const int npol, 
+        const int m) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_CPU>>::cal_ps_dftu(
-		const int npol, 
-		const int m) const
+        const int npol, 
+        const int m) const
 {}
 
 #if ((defined __CUDA) || (defined __ROCM))
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_GPU>>::add_onsite_proj(
-		std::complex<float> *hpsi_in, 
-		const int npol, 
-		const int m,
-		const int npwx) const
+        std::complex<float> *hpsi_in, 
+        const int npol, 
+        const int m,
+        const int npwx) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_GPU>>::update_becp(
-		const std::complex<float> *psi_in, 
-		const int npol, 
-		const int m,
-		const int npwx) const
+        const std::complex<float> *psi_in, 
+        const int npol, 
+        const int m,
+        const int npwx) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_GPU>>::cal_ps_delta_spin(
-		const int npol, 
-		const int m) const
+        const int npol, 
+        const int m) const
 {}
 
 template<>
 void OnsiteProj<OperatorPW<std::complex<float>, base_device::DEVICE_GPU>>::cal_ps_dftu(
-		const int npol, 
-		const int m) const
+        const int npol, 
+        const int m) const
 {}
 #endif
 
diff --git a/source/source_pw/module_pwdft/op_pw_proj.h b/source/source_pw/module_pwdft/op_pw_proj.h
index 4cece482992..9a07a561ac0 100644
--- a/source/source_pw/module_pwdft/op_pw_proj.h
+++ b/source/source_pw/module_pwdft/op_pw_proj.h
@@ -43,8 +43,8 @@ class OnsiteProj<OperatorPW<T, Device>> : public OperatorPW<T, Device>
         const int npol,
         const T* tmpsi_in,
         T* tmhpsi,
-		const int ngk = 0,
-		const bool is_first_node = false)const override;
+        const int ngk = 0,
+        const bool is_first_node = false)const override;
 
     const int *get_isk() const {return this->isk;}
     const UnitCell *get_ucell() const {return this->ucell;}
diff --git a/source/source_pw/module_pwdft/setup_pwrho.cpp b/source/source_pw/module_pwdft/setup_pwrho.cpp
index 019b27ed057..2c620861d38 100644
--- a/source/source_pw/module_pwdft/setup_pwrho.cpp
+++ b/source/source_pw/module_pwdft/setup_pwrho.cpp
@@ -3,14 +3,14 @@
 #include "source_base/parallel_comm.h" // use POOL_WORLD
 
 void pw::setup_pwrho(
-		UnitCell& ucell, // unitcell 
-		const bool double_grid, // for USPP
+        UnitCell& ucell, // unitcell 
+        const bool double_grid, // for USPP
         bool &pw_rho_flag, // flag for allocation of pw_rho
-		ModulePW::PW_Basis* &pw_rho, // pw for rhod
-		ModulePW::PW_Basis* &pw_rhod, // pw for rhod
-		ModulePW::PW_Basis_Big* &pw_big, // pw for rhod
-		const std::string &classname,
-		const Input_para& inp) // input parameters *
+        ModulePW::PW_Basis* &pw_rho, // pw for rhod
+        ModulePW::PW_Basis* &pw_rhod, // pw for rhod
+        ModulePW::PW_Basis_Big* &pw_big, // pw for rhod
+        const std::string &classname,
+        const Input_para& inp) // input parameters *
 {
     ModuleBase::TITLE("pw", "setup_pwrho");
 
@@ -131,9 +131,9 @@ void pw::setup_pwrho(
 
 
 void pw::teardown_pwrho(bool &pw_rho_flag,
-		const bool double_grid,
-		ModulePW::PW_Basis* &pw_rho, // pw for rhod
-		ModulePW::PW_Basis* &pw_rhod) // pw for rhod
+        const bool double_grid,
+        ModulePW::PW_Basis* &pw_rho, // pw for rhod
+        ModulePW::PW_Basis* &pw_rhod) // pw for rhod
 {
     if (pw_rho_flag == true)
     {
diff --git a/source/source_pw/module_pwdft/setup_pwrho.h b/source/source_pw/module_pwdft/setup_pwrho.h
index 7a6ad1bfd33..7a86da4be51 100644
--- a/source/source_pw/module_pwdft/setup_pwrho.h
+++ b/source/source_pw/module_pwdft/setup_pwrho.h
@@ -9,20 +9,20 @@ namespace pw
 {
 
 void setup_pwrho(
-		UnitCell& ucell, // unitcell 
+        UnitCell& ucell, // unitcell 
         const bool double_grid, // for USPP
         bool &pw_rho_flag, // flag for allocation of pw_rho
-		ModulePW::PW_Basis* &pw_rho, // pw for rhod
-		ModulePW::PW_Basis* &pw_rhod, // pw for rhod
-		ModulePW::PW_Basis_Big* &pw_big, // pw for rhod
-		const std::string &classname,
-		const Input_para& inp); // input parameters *
+        ModulePW::PW_Basis* &pw_rho, // pw for rhod
+        ModulePW::PW_Basis* &pw_rhod, // pw for rhod
+        ModulePW::PW_Basis_Big* &pw_big, // pw for rhod
+        const std::string &classname,
+        const Input_para& inp); // input parameters *
 
 
 void teardown_pwrho(bool &pw_rho_flag,
-		const bool double_grid,
-		ModulePW::PW_Basis* &pw_rho, // pw for rhod
-		ModulePW::PW_Basis* &pw_rhod); // pw for rhod
+        const bool double_grid,
+        ModulePW::PW_Basis* &pw_rho, // pw for rhod
+        ModulePW::PW_Basis* &pw_rhod); // pw for rhod
 
 }
 
diff --git a/source/source_pw/module_pwdft/setup_pwwfc.cpp b/source/source_pw/module_pwdft/setup_pwwfc.cpp
index d4c3a683090..7c66e8fe199 100644
--- a/source/source_pw/module_pwdft/setup_pwwfc.cpp
+++ b/source/source_pw/module_pwdft/setup_pwwfc.cpp
@@ -6,14 +6,14 @@
 
 void pw::teardown_pwwfc(ModulePW::PW_Basis_K* &pw_wfc)
 {
-	delete pw_wfc;
+    delete pw_wfc;
 }
 
 void pw::setup_pwwfc(const Input_para& inp,
-		const UnitCell& ucell, 
-		const ModulePW::PW_Basis& pw_rho,
-		K_Vectors& kv,
-		ModulePW::PW_Basis_K* &pw_wfc)
+        const UnitCell& ucell, 
+        const ModulePW::PW_Basis& pw_rho,
+        K_Vectors& kv,
+        ModulePW::PW_Basis_K* &pw_wfc)
 {
     ModuleBase::TITLE("pw", "pw_setup");
 
diff --git a/source/source_pw/module_pwdft/setup_pwwfc.h b/source/source_pw/module_pwdft/setup_pwwfc.h
index d52c0426e0d..b67eb6ceff3 100644
--- a/source/source_pw/module_pwdft/setup_pwwfc.h
+++ b/source/source_pw/module_pwdft/setup_pwwfc.h
@@ -14,10 +14,10 @@ namespace pw
 void teardown_pwwfc(ModulePW::PW_Basis_K* &pw_wfc);
 
 void setup_pwwfc(const Input_para& inp,
-		const UnitCell& ucell, 
-		const ModulePW::PW_Basis& pw_rho,
-		K_Vectors& kv,
-		ModulePW::PW_Basis_K* &pw_wfc);
+        const UnitCell& ucell, 
+        const ModulePW::PW_Basis& pw_rho,
+        K_Vectors& kv,
+        ModulePW::PW_Basis_K* &pw_wfc);
 
 }
 
diff --git a/source/source_pw/module_pwdft/stress_ewa.cpp b/source/source_pw/module_pwdft/stress_ewa.cpp
index 8188ccfc8da..8134da9d4c2 100644
--- a/source/source_pw/module_pwdft/stress_ewa.cpp
+++ b/source/source_pw/module_pwdft/stress_ewa.cpp
@@ -13,101 +13,101 @@
 //calcualte the Ewald stress term in PW and LCAO
 template<typename FPTYPE, typename Device>
 void Stress_Func<FPTYPE, Device>::stress_ewa(const UnitCell& ucell,
-											 ModuleBase::matrix& sigma, 
-											 ModulePW::PW_Basis* rho_basis, 
-											 const bool is_pw)
+                                             ModuleBase::matrix& sigma, 
+                                             ModulePW::PW_Basis* rho_basis, 
+                                             const bool is_pw)
 {
     ModuleBase::TITLE("Stress","stress_ewa");
     ModuleBase::timer::start("Stress","stress_ewa");
 
     FPTYPE charge=0;
     for(int it=0; it < ucell.ntype; it++)
-	{
-		charge = charge + ucell.atoms[it].ncpp.zv * ucell.atoms[it].na;
-	}
+    {
+        charge = charge + ucell.atoms[it].ncpp.zv * ucell.atoms[it].na;
+    }
     //choose alpha in order to have convergence in the sum over G
     //upperbound is a safe upper bound for the error ON THE ENERGY
 
     FPTYPE alpha=2.9;
     FPTYPE upperbound=0.0;
 
-	do{
-		alpha-=0.1;
-		if(alpha==0.0)
-		{
-			ModuleBase::WARNING_QUIT("stres_ew", "optimal alpha not found");
-		}
-		upperbound =ModuleBase::e2 * pow(charge,2) * 
+    do{
+        alpha-=0.1;
+        if(alpha==0.0)
+        {
+            ModuleBase::WARNING_QUIT("stres_ew", "optimal alpha not found");
+        }
+        upperbound =ModuleBase::e2 * pow(charge,2) * 
          sqrt( 2 * alpha / (ModuleBase::TWO_PI)) 
          * erfc(sqrt(ucell.tpiba2 * rho_basis->ggecut / 4.0 / alpha));
-	}
+    }
     while(upperbound>1e-7);
 
     //G-space sum here
     //Determine if this processor contains G=0 and set the constant term 
     FPTYPE sdewald=0.0;
-	const int ig0 = rho_basis->ig_gge0;
+    const int ig0 = rho_basis->ig_gge0;
     if( ig0 >= 0)
-	{
+    {
        sdewald = (ModuleBase::TWO_PI) * ModuleBase::e2 / 4.0 / alpha * pow(charge/ucell.omega,2);
     }
     else 
-	{
+    {
        sdewald = 0.0;
     }
 
     //sdewald is the diagonal term 
 
     FPTYPE fact=1.0;
-	if (PARAM.globalv.gamma_only_pw && is_pw) 
-	{
-		fact=2.0;
-	}
+    if (PARAM.globalv.gamma_only_pw && is_pw) 
+    {
+        fact=2.0;
+    }
 //    else fact=1.0;
 
 #pragma omp parallel
 {
-	ModuleBase::matrix local_sigma(3, 3);
-	FPTYPE local_sdewald = 0;
+    ModuleBase::matrix local_sigma(3, 3);
+    FPTYPE local_sdewald = 0;
 
     FPTYPE g2,g2a;
     FPTYPE arg;
     std::complex<FPTYPE> rhostar;
     FPTYPE sewald;
 
-	#pragma omp for
+    #pragma omp for
     for(int ig = 0; ig < rho_basis->npw; ig++)
-	{
-		if(ig == ig0)  
-		{
-			continue;
-		}
-		g2 = rho_basis->gg[ig]* ucell.tpiba2;
-		g2a = g2 /4.0/alpha;
-		rhostar=std::complex<FPTYPE>(0.0,0.0);
-
-		for(int it=0; it < ucell.ntype; it++)
-		{
-			for(int i=0; i<ucell.atoms[it].na; i++)
-			{
-				arg = (rho_basis->gcar[ig] * ucell.atoms[it].tau[i]) * (ModuleBase::TWO_PI);
-				FPTYPE sinp, cosp;
+    {
+        if(ig == ig0)  
+        {
+            continue;
+        }
+        g2 = rho_basis->gg[ig]* ucell.tpiba2;
+        g2a = g2 /4.0/alpha;
+        rhostar=std::complex<FPTYPE>(0.0,0.0);
+
+        for(int it=0; it < ucell.ntype; it++)
+        {
+            for(int i=0; i<ucell.atoms[it].na; i++)
+            {
+                arg = (rho_basis->gcar[ig] * ucell.atoms[it].tau[i]) * (ModuleBase::TWO_PI);
+                FPTYPE sinp, cosp;
                 ModuleBase::libm::sincos(arg, &sinp, &cosp);
-				rhostar = rhostar + std::complex<FPTYPE>(ucell.atoms[it].ncpp.zv * cosp,ucell.atoms[it].ncpp.zv * sinp);
-			}
-		}
-		rhostar /= ucell.omega;
-		sewald = fact* (ModuleBase::TWO_PI) * ModuleBase::e2 * ModuleBase::libm::exp(-g2a) / g2 * pow(std::abs(rhostar),2);
-		local_sdewald -= sewald;
-		for(int l=0;l<3;l++)
-		{
-			for(int m=0;m<l+1;m++)
-			{
-				local_sigma(l, m) += sewald * ucell.tpiba2 * 2.0 
-					* rho_basis->gcar[ig][l] * rho_basis->gcar[ig][m] / g2 * (g2a + 1);
-			}
-		}
-	}
+                rhostar = rhostar + std::complex<FPTYPE>(ucell.atoms[it].ncpp.zv * cosp,ucell.atoms[it].ncpp.zv * sinp);
+            }
+        }
+        rhostar /= ucell.omega;
+        sewald = fact* (ModuleBase::TWO_PI) * ModuleBase::e2 * ModuleBase::libm::exp(-g2a) / g2 * pow(std::abs(rhostar),2);
+        local_sdewald -= sewald;
+        for(int l=0;l<3;l++)
+        {
+            for(int m=0;m<l+1;m++)
+            {
+                local_sigma(l, m) += sewald * ucell.tpiba2 * 2.0 
+                    * rho_basis->gcar[ig][l] * rho_basis->gcar[ig][m] / g2 * (g2a + 1);
+            }
+        }
+    }
 
     //R-space sum here (only for the processor that contains G=0) 
     int *irr=nullptr;
@@ -120,89 +120,89 @@ void Stress_Func<FPTYPE, Device>::stress_ewa(const UnitCell& ucell,
     int nrm=0;
     FPTYPE fac=0.0;
 
-	if(ig0 >= 0)
-	{
-		FPTYPE sqa = sqrt(alpha);
-		FPTYPE sq8a_2pi = sqrt(8 * alpha / (ModuleBase::TWO_PI));
-		rmax = 4.0/sqa/ucell.lat0;
-		const int mxr = H_Ewald_pw::estimate_mxr(rmax, ucell.G);
-
-		std::vector<ModuleBase::Vector3<FPTYPE>> r(mxr);
-		std::vector<FPTYPE> r2(mxr);
-		std::vector<int> irr(mxr);
-
-		#pragma omp for
-		for(long long ijat = 0; ijat < ucell.nat * ucell.nat; ijat++)
-		{
-			int it=0;
-			int i=0;
-			int jt=0;
-			int j=0;
-			ucell.ijat2iaitjajt(ijat, &i, &it, &j, &jt);
-			if (ucell.atoms[it].na != 0 && ucell.atoms[jt].na != 0)
-			{
-				//calculate tau[na]-tau[nb]
-				d_tau = ucell.atoms[it].tau[i] - ucell.atoms[jt].tau[j];
-				//generates nearest-neighbors shells 
-				H_Ewald_pw::rgen(d_tau, rmax, irr.data(), ucell.latvec, ucell.G, r.data(), r2.data(), mxr, nrm, PARAM.inp.test_energy);
-				for(int nr=0; nr<nrm; nr++)
-				{
-					rr=sqrt(r2[nr]) * ucell.lat0;
-					fac = -ModuleBase::e2/2.0/ucell.omega*
+    if(ig0 >= 0)
+    {
+        FPTYPE sqa = sqrt(alpha);
+        FPTYPE sq8a_2pi = sqrt(8 * alpha / (ModuleBase::TWO_PI));
+        rmax = 4.0/sqa/ucell.lat0;
+        const int mxr = H_Ewald_pw::estimate_mxr(rmax, ucell.G);
+
+        std::vector<ModuleBase::Vector3<FPTYPE>> r(mxr);
+        std::vector<FPTYPE> r2(mxr);
+        std::vector<int> irr(mxr);
+
+        #pragma omp for
+        for(long long ijat = 0; ijat < ucell.nat * ucell.nat; ijat++)
+        {
+            int it=0;
+            int i=0;
+            int jt=0;
+            int j=0;
+            ucell.ijat2iaitjajt(ijat, &i, &it, &j, &jt);
+            if (ucell.atoms[it].na != 0 && ucell.atoms[jt].na != 0)
+            {
+                //calculate tau[na]-tau[nb]
+                d_tau = ucell.atoms[it].tau[i] - ucell.atoms[jt].tau[j];
+                //generates nearest-neighbors shells 
+                H_Ewald_pw::rgen(d_tau, rmax, irr.data(), ucell.latvec, ucell.G, r.data(), r2.data(), mxr, nrm, PARAM.inp.test_energy);
+                for(int nr=0; nr<nrm; nr++)
+                {
+                    rr=sqrt(r2[nr]) * ucell.lat0;
+                    fac = -ModuleBase::e2/2.0/ucell.omega*
                           pow(ucell.lat0,2)*ucell.atoms[it].ncpp.zv * ucell.atoms[jt].ncpp.zv 
                           / pow(rr,3) * (erfc(sqa*rr)+rr * sq8a_2pi *  ModuleBase::libm::exp(-alpha * pow(rr,2)));
 
-					for(int l=0; l<3; l++)
-					{
-						for(int m=0; m<l+1; m++)
-						{
-							r0[0] = r[nr].x;
-							r0[1] = r[nr].y;
-							r0[2] = r[nr].z;
-							local_sigma(l,m) += fac * r0[l] * r0[m];
-						}//end m
-					}//end l
-				}//end nr
-			}
-		}
-	}//end if
-
-	#pragma omp critical(stress_ewa_reduce)
-	{
-		sdewald += local_sdewald;
-		for(int l=0;l<3;l++)
-		{
-			for(int m=0;m<l+1;m++)
-			{
-				sigma(l,m) += local_sigma(l,m);
-			}
-		}
-	}
+                    for(int l=0; l<3; l++)
+                    {
+                        for(int m=0; m<l+1; m++)
+                        {
+                            r0[0] = r[nr].x;
+                            r0[1] = r[nr].y;
+                            r0[2] = r[nr].z;
+                            local_sigma(l,m) += fac * r0[l] * r0[m];
+                        }//end m
+                    }//end l
+                }//end nr
+            }
+        }
+    }//end if
+
+    #pragma omp critical(stress_ewa_reduce)
+    {
+        sdewald += local_sdewald;
+        for(int l=0;l<3;l++)
+        {
+            for(int m=0;m<l+1;m++)
+            {
+                sigma(l,m) += local_sigma(l,m);
+            }
+        }
+    }
 }
 
-	for(int l=0;l<3;l++)
-	{
-		sigma(l,l) +=sdewald;
-	}
-	for(int l=0;l<3;l++)
-	{
-		for(int m=0;m<l+1;m++)
-		{
-			sigma(l,m)=-sigma(l,m);
+    for(int l=0;l<3;l++)
+    {
+        sigma(l,l) +=sdewald;
+    }
+    for(int l=0;l<3;l++)
+    {
+        for(int m=0;m<l+1;m++)
+        {
+            sigma(l,m)=-sigma(l,m);
             Parallel_Reduce::reduce_pool(sigma(l, m));
-		}
-	}
-	for(int l=0;l<3;l++)
-	{
-		for(int m=0;m<l+1;m++)
-		{
-			sigma(m,l)=sigma(l,m);
-		}
-	}
-
-	ModuleBase::timer::end("Stress","stress_ewa");
-
-	return;
+        }
+    }
+    for(int l=0;l<3;l++)
+    {
+        for(int m=0;m<l+1;m++)
+        {
+            sigma(m,l)=sigma(l,m);
+        }
+    }
+
+    ModuleBase::timer::end("Stress","stress_ewa");
+
+    return;
 }
 
 template class Stress_Func<double, base_device::DEVICE_CPU>;
diff --git a/source/source_pw/module_pwdft/stress_har.cpp b/source/source_pw/module_pwdft/stress_har.cpp
index 4f01c03b503..24d572d3a5e 100644
--- a/source/source_pw/module_pwdft/stress_har.cpp
+++ b/source/source_pw/module_pwdft/stress_har.cpp
@@ -7,21 +7,21 @@
 //calculate the Hartree part in PW or LCAO base
 template<typename FPTYPE, typename Device>
 void Stress_Func<FPTYPE, Device>::stress_har(const UnitCell& ucell,
-											 ModuleBase::matrix& sigma, 
-											 ModulePW::PW_Basis* rho_basis, 
-											 const bool is_pw, 
-											 const Charge* const chr)
+                                             ModuleBase::matrix& sigma, 
+                                             ModulePW::PW_Basis* rho_basis, 
+                                             const bool is_pw, 
+                                             const Charge* const chr)
 {
     ModuleBase::TITLE("Stress","stress_har");
-	ModuleBase::timer::start("Stress","stress_har");
+    ModuleBase::timer::start("Stress","stress_har");
 
     assert(rho_basis->nmaxgr>0);
 
-	std::complex<FPTYPE> *aux = new std::complex<FPTYPE>[rho_basis->nmaxgr];
+    std::complex<FPTYPE> *aux = new std::complex<FPTYPE>[rho_basis->nmaxgr];
 
-	const int nspin_rho = (PARAM.inp.nspin == 2) ? 2 : 1;
+    const int nspin_rho = (PARAM.inp.nspin == 2) ? 2 : 1;
 
-	//  Hartree potential VH(r) from n(r)
+    //  Hartree potential VH(r) from n(r)
     /*
         blocking rho_basis->nrxx for data locality.
 
@@ -33,125 +33,125 @@ void Stress_Func<FPTYPE, Device>::stress_har(const UnitCell& ucell,
 #ifdef _OPENMP
 #pragma omp parallel for
 #endif
-	for (int irb = 0; irb < rho_basis->nrxx; irb += block_ir)
-	{
-		// calculate the actual task length of this block
- 		int ir_end = std::min(irb + block_ir, rho_basis->nrxx);
+    for (int irb = 0; irb < rho_basis->nrxx; irb += block_ir)
+    {
+        // calculate the actual task length of this block
+        int ir_end = std::min(irb + block_ir, rho_basis->nrxx);
 
-		{ // is = 0
-			for (int ir = irb; ir < ir_end; ++ir)
-			{ // initialize aux
-				aux[ir] = std::complex<FPTYPE>( chr->rho[0][ir], 0.0 );
-			}
-		}
-		for (int is = 1; is < nspin_rho; is++)
-		{
-			for (int ir = irb; ir < ir_end; ++ir)
-			{ // accumulate aux
-				aux[ir] += std::complex<FPTYPE>( chr->rho[is][ir], 0.0 );
-			}
-		}
-	}
-	//=============================
-	//  bring rho (aux) to G space
-	//=============================
-	rho_basis->real2recip(aux, aux);
+        { // is = 0
+            for (int ir = irb; ir < ir_end; ++ir)
+            { // initialize aux
+                aux[ir] = std::complex<FPTYPE>( chr->rho[0][ir], 0.0 );
+            }
+        }
+        for (int is = 1; is < nspin_rho; is++)
+        {
+            for (int ir = irb; ir < ir_end; ++ir)
+            { // accumulate aux
+                aux[ir] += std::complex<FPTYPE>( chr->rho[is][ir], 0.0 );
+            }
+        }
+    }
+    //=============================
+    //  bring rho (aux) to G space
+    //=============================
+    rho_basis->real2recip(aux, aux);
 
-	const int ig0 = rho_basis->ig_gge0; 
+    const int ig0 = rho_basis->ig_gge0; 
 #ifndef _OPENMP
-	ModuleBase::matrix& local_sigma = sigma;
+    ModuleBase::matrix& local_sigma = sigma;
 #else
 #pragma omp parallel
-	{
-		ModuleBase::matrix local_sigma(3, 3);
+    {
+        ModuleBase::matrix local_sigma(3, 3);
 #pragma omp for
 #endif
-		for (int ig = 0 ; ig < rho_basis->npw ; ++ig)
-		{
-			if (ig == ig0) 
-			{
-				continue;
-			}
-			const FPTYPE g2 = rho_basis->gg[ig];
-			FPTYPE shart= ( conj( aux[ig] ) * aux[ig] ).real()/(ucell.tpiba2 * g2);
-			for(int l=0;l<3;l++)
-			{
-				for(int m=0;m<l+1;m++)
-				{
-					local_sigma(l, m) += shart * 2 * rho_basis->gcar[ig][l] * rho_basis->gcar[ig][m] / g2;
-				}
-			}
-		}
+        for (int ig = 0 ; ig < rho_basis->npw ; ++ig)
+        {
+            if (ig == ig0) 
+            {
+                continue;
+            }
+            const FPTYPE g2 = rho_basis->gg[ig];
+            FPTYPE shart= ( conj( aux[ig] ) * aux[ig] ).real()/(ucell.tpiba2 * g2);
+            for(int l=0;l<3;l++)
+            {
+                for(int m=0;m<l+1;m++)
+                {
+                    local_sigma(l, m) += shart * 2 * rho_basis->gcar[ig][l] * rho_basis->gcar[ig][m] / g2;
+                }
+            }
+        }
 #ifdef _OPENMP
 #pragma omp critical(stress_har_reduce)
-		{
-			for(int l=0;l<3;l++)
-			{
-				for(int m=0;m<l+1;m++)
-				{
-					sigma(l,m) += local_sigma(l,m);
-				}
-			}
-		}
-	}
+        {
+            for(int l=0;l<3;l++)
+            {
+                for(int m=0;m<l+1;m++)
+                {
+                    sigma(l,m) += local_sigma(l,m);
+                }
+            }
+        }
+    }
 #endif
 
     for(int l=0;l<3;l++)
-	{
-		for(int m=0;m<l+1;m++)
-		{
+    {
+        for(int m=0;m<l+1;m++)
+        {
             Parallel_Reduce::reduce_pool(sigma(l, m));
-		}
-	}
+        }
+    }
 
-	if(is_pw && PARAM.globalv.gamma_only_pw)
-	{
-		for(int l=0;l<3;l++)
-		{
-			for(int m=0;m<3;m++)
-			{
-				sigma(l,m) *= ModuleBase::e2 * ModuleBase::FOUR_PI;
-			}
-		}
-	}
-	else
-	{
-		for(int l=0;l<3;l++)
-		{
-			for(int m=0;m<3;m++)
-			{
-				sigma(l,m) *= 0.5 * ModuleBase::e2 * ModuleBase::FOUR_PI;
-			}
-		}
-	}
+    if(is_pw && PARAM.globalv.gamma_only_pw)
+    {
+        for(int l=0;l<3;l++)
+        {
+            for(int m=0;m<3;m++)
+            {
+                sigma(l,m) *= ModuleBase::e2 * ModuleBase::FOUR_PI;
+            }
+        }
+    }
+    else
+    {
+        for(int l=0;l<3;l++)
+        {
+            for(int m=0;m<3;m++)
+            {
+                sigma(l,m) *= 0.5 * ModuleBase::e2 * ModuleBase::FOUR_PI;
+            }
+        }
+    }
 
-	for(int l=0;l<3;l++)
-	{
-		if(is_pw) 
-		{ 
-			sigma(l,l) -= elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
-		} 
-		else 
-		{ 
-			sigma(l,l) += elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
-		}
-		for(int m=0;m<l;m++)
-		{
-			sigma(m,l)=sigma(l,m);
-		}
-	}
+    for(int l=0;l<3;l++)
+    {
+        if(is_pw) 
+        { 
+            sigma(l,l) -= elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
+        } 
+        else 
+        { 
+            sigma(l,l) += elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
+        }
+        for(int m=0;m<l;m++)
+        {
+            sigma(m,l)=sigma(l,m);
+        }
+    }
 
-	for(int l=0;l<3;l++)
-	{
-		for(int m=0;m<3;m++)
-		{
-			sigma(l,m)*=-1;
-		}
-	}
+    for(int l=0;l<3;l++)
+    {
+        for(int m=0;m<3;m++)
+        {
+            sigma(l,m)*=-1;
+        }
+    }
 
-	delete[] aux;
-	ModuleBase::timer::end("Stress","stress_har");
-	return;
+    delete[] aux;
+    ModuleBase::timer::end("Stress","stress_har");
+    return;
 }
 
 template class Stress_Func<double, base_device::DEVICE_CPU>;
diff --git a/source/source_pw/module_pwdft/stress_kin.cpp b/source/source_pw/module_pwdft/stress_kin.cpp
index ba30034d877..048a7c73f1d 100644
--- a/source/source_pw/module_pwdft/stress_kin.cpp
+++ b/source/source_pw/module_pwdft/stress_kin.cpp
@@ -14,11 +14,11 @@ void Stress_Func<FPTYPE, Device>::stress_kin(ModuleBase::matrix& sigma,
                                              const psi::Psi <std::complex<FPTYPE>, Device>* psi_in)
 {
     ModuleBase::TITLE("Stress","stress_kin");
-	ModuleBase::timer::start("Stress","stress_kin");
+    ModuleBase::timer::start("Stress","stress_kin");
 
-	this->ucell = &ucell_in;
+    this->ucell = &ucell_in;
 
-	hamilt::FS_Kin_tools<FPTYPE, Device> kin_tool(*this->ucell, p_kv, wfc_basis, wg);
+    hamilt::FS_Kin_tools<FPTYPE, Device> kin_tool(*this->ucell, p_kv, wfc_basis, wg);
     for (int ik = 0; ik < wfc_basis->nks; ++ik)
     {
         int nbands_occ = wg.nc;
@@ -35,9 +35,9 @@ void Stress_Func<FPTYPE, Device>::stress_kin(ModuleBase::matrix& sigma,
         kin_tool.cal_stress_kin(ik, npm, true, &psi_in[0](ik, 0, 0));
     }
     kin_tool.symmetrize_stress(p_symm, sigma);
-		
-	ModuleBase::timer::end("Stress","stress_kin");
-	return;
+        
+    ModuleBase::timer::end("Stress","stress_kin");
+    return;
 }
 
 template class Stress_Func<double, base_device::DEVICE_CPU>;
diff --git a/source/source_pw/module_pwdft/stress_mgga.cpp b/source/source_pw/module_pwdft/stress_mgga.cpp
index c831e9ced5c..7ecbe1cb914 100644
--- a/source/source_pw/module_pwdft/stress_mgga.cpp
+++ b/source/source_pw/module_pwdft/stress_mgga.cpp
@@ -19,10 +19,10 @@ void Stress_Func<FPTYPE, Device>::stress_mgga(const UnitCell& ucell,
                                               ModulePW::PW_Basis_K* wfc_basis,
                                               const psi::Psi <std::complex<FPTYPE>, Device>* psi_in)
 {
-	if (PARAM.inp.nspin == 4) 
-	{
-		ModuleBase::WARNING_QUIT("stress_mgga", "noncollinear stress + mGGA not implemented");
-	}
+    if (PARAM.inp.nspin == 4) 
+    {
+        ModuleBase::WARNING_QUIT("stress_mgga", "noncollinear stress + mGGA not implemented");
+    }
 
     ModuleBase::timer::start("Stress", "stress_mgga");
 
@@ -50,27 +50,27 @@ void Stress_Func<FPTYPE, Device>::stress_mgga(const UnitCell& ucell,
     for (int ik = 0; ik < p_kv->get_nks(); ik++)
     {
         if (PARAM.inp.nspin == 2) 
-		{
-			current_spin = p_kv->isk[ik];
-		}
+        {
+            current_spin = p_kv->isk[ik];
+        }
         const int npw = p_kv->ngk[ik];
 
         for (int ibnd = 0; ibnd < PARAM.inp.nbands; ibnd++)
         {
             const FPTYPE w1 = wg(ik, ibnd) / ucell.omega;
             const std::complex<FPTYPE>* psi = &psi_in[0](ik, ibnd, 0);
-			XC_Functional::grad_wfc<std::complex<FPTYPE>, Device>(ik, 
-					ucell.tpiba, 
-					wfc_basis, 
-					psi, 
-					gradwfc.data<std::complex<FPTYPE>>());
+            XC_Functional::grad_wfc<std::complex<FPTYPE>, Device>(ik, 
+                    ucell.tpiba, 
+                    wfc_basis, 
+                    psi, 
+                    gradwfc.data<std::complex<FPTYPE>>());
 
-			cal_stress_mgga_solver(
-					current_spin, 
-					nrxx, 
-					w1, 
-					gradwfc.data<std::complex<FPTYPE>>(), 
-					crosstaus.data<FPTYPE>());
+            cal_stress_mgga_solver(
+                    current_spin, 
+                    nrxx, 
+                    w1, 
+                    gradwfc.data<std::complex<FPTYPE>>(), 
+                    crosstaus.data<FPTYPE>());
         } // band loop
         // delete[] psi;
     } // k loop
@@ -105,11 +105,11 @@ void Stress_Func<FPTYPE, Device>::stress_mgga(const UnitCell& ucell,
             for (int iy = 0; iy < 3; iy++)
             {
                 FPTYPE delta = 0.0;
-				if (ix == iy) 
-				{
-					delta = 1.0;
-				}
-				for (int ir = 0; ir < nrxx; ir++)
+                if (ix == iy) 
+                {
+                    delta = 1.0;
+                }
+                for (int ir = 0; ir < nrxx; ir++)
                 {
                     FPTYPE x = v_ofk(is, ir) * 
                           (chr->kin_r[is][ir] * delta 
diff --git a/source/source_pw/module_pwdft/stress_nl.cpp b/source/source_pw/module_pwdft/stress_nl.cpp
index 7b9b84925cb..543390582bc 100644
--- a/source/source_pw/module_pwdft/stress_nl.cpp
+++ b/source/source_pw/module_pwdft/stress_nl.cpp
@@ -107,10 +107,10 @@ void Stress_Func<FPTYPE, Device>::get_dvnl1(ModuleBase::ComplexMatrix& vkb,
                                             Structure_Factor* p_sf,
                                             ModulePW::PW_Basis_K* wfc_basis)
 {
-	if (PARAM.inp.test_pp) 
-	{
-		ModuleBase::TITLE("Stress", "get_dvnl1");
-	}
+    if (PARAM.inp.test_pp) 
+    {
+        ModuleBase::TITLE("Stress", "get_dvnl1");
+    }
 
     const int npw = wfc_basis->npwk[ik];
     const int lmaxkb = nlpp->lmaxkb;
@@ -146,25 +146,25 @@ void Stress_Func<FPTYPE, Device>::get_dvnl1(ModuleBase::ComplexMatrix& vkb,
     int jkb = 0;
     for (int it = 0; it < this->ucell->ntype; it++)
     {
-		if (PARAM.inp.test_pp > 1) 
-		{
-			ModuleBase::GlobalFunc::OUT("it", it);
-		}
-		// calculate beta in G-space using an interpolation table
+        if (PARAM.inp.test_pp > 1) 
+        {
+            ModuleBase::GlobalFunc::OUT("it", it);
+        }
+        // calculate beta in G-space using an interpolation table
         const int nbeta = this->ucell->atoms[it].ncpp.nbeta;
         const int nh = this->ucell->atoms[it].ncpp.nh;
 
-		if (PARAM.inp.test_pp > 1) 
-		{
-			ModuleBase::GlobalFunc::OUT("nbeta", nbeta);
-		}
+        if (PARAM.inp.test_pp > 1) 
+        {
+            ModuleBase::GlobalFunc::OUT("nbeta", nbeta);
+        }
 
         for (int nb = 0; nb < nbeta; nb++)
         {
-			if (PARAM.inp.test_pp > 1) 
-			{
-				ModuleBase::GlobalFunc::OUT("ib", nb);
-			}
+            if (PARAM.inp.test_pp > 1) 
+            {
+                ModuleBase::GlobalFunc::OUT("ib", nb);
+            }
 #ifdef _OPENMP
 #pragma omp parallel for
 #endif
@@ -233,10 +233,10 @@ void Stress_Func<FPTYPE, Device>::get_dvnl2(ModuleBase::ComplexMatrix& vkb,
                                             Structure_Factor* p_sf,
                                             ModulePW::PW_Basis_K* wfc_basis)
 {
-	if (PARAM.inp.test_pp) 
-	{
-		ModuleBase::TITLE("Stress", "get_dvnl2");
-	}
+    if (PARAM.inp.test_pp) 
+    {
+        ModuleBase::TITLE("Stress", "get_dvnl2");
+    }
     //	ModuleBase::timer::start("Stress","get_dvnl2");
     const int npw = wfc_basis->npwk[ik];
     const int lmaxkb = nlpp->lmaxkb;
@@ -271,24 +271,24 @@ void Stress_Func<FPTYPE, Device>::get_dvnl2(ModuleBase::ComplexMatrix& vkb,
     for (int it = 0; it < this->ucell->ntype; it++)
     {
         if (PARAM.inp.test_pp > 1) 
-		{
-			ModuleBase::GlobalFunc::OUT("it", it);
-		}
+        {
+            ModuleBase::GlobalFunc::OUT("it", it);
+        }
         // calculate beta in G-space using an interpolation table
         const int nbeta = this->ucell->atoms[it].ncpp.nbeta;
         const int nh = this->ucell->atoms[it].ncpp.nh;
 
-		if (PARAM.inp.test_pp > 1) 
-		{
-			ModuleBase::GlobalFunc::OUT("nbeta", nbeta);
-		}
+        if (PARAM.inp.test_pp > 1) 
+        {
+            ModuleBase::GlobalFunc::OUT("nbeta", nbeta);
+        }
 
         for (int nb = 0; nb < nbeta; nb++)
         {
-			if (PARAM.inp.test_pp > 1) 
-			{
-				ModuleBase::GlobalFunc::OUT("ib", nb);
-			}
+            if (PARAM.inp.test_pp > 1) 
+            {
+                ModuleBase::GlobalFunc::OUT("ib", nb);
+            }
 #ifdef _OPENMP
 #pragma omp parallel for
 #endif
diff --git a/source/source_pw/module_pwdft/stress_onsite.cpp b/source/source_pw/module_pwdft/stress_onsite.cpp
index b8bdef12f98..3412cfee6c2 100644
--- a/source/source_pw/module_pwdft/stress_onsite.cpp
+++ b/source/source_pw/module_pwdft/stress_onsite.cpp
@@ -106,7 +106,7 @@ void Stress_Func<FPTYPE, Device>::stress_onsite(
                     
                     sigma_onsite[idx] += dftu_stress;
 #ifdef __DEBUG
-		    std::cout << " idx=" << idx << " stress=" << sigma_onsite[idx] << std::endl;
+            std::cout << " idx=" << idx << " stress=" << sigma_onsite[idx] << std::endl;
 #endif
                 }
                 
@@ -155,7 +155,7 @@ void Stress_Func<FPTYPE, Device>::stress_onsite(
     // Add to total stress
     for (int idx = 0; idx < 9; idx++)
     {
-	    std::cout << " idx=" << idx << " stress=" << sigma_onsite[idx] << std::endl;
+        std::cout << " idx=" << idx << " stress=" << sigma_onsite[idx] << std::endl;
     }
 #endif
 
diff --git a/source/source_pw/module_pwdft/stress_us.cpp b/source/source_pw/module_pwdft/stress_us.cpp
index e294640f470..e9bc97d07e2 100644
--- a/source/source_pw/module_pwdft/stress_us.cpp
+++ b/source/source_pw/module_pwdft/stress_us.cpp
@@ -210,10 +210,10 @@ void Stress_Func<FPTYPE, Device>::dqvan2(const pseudopot_cell_vnl& nlpp,
                                          const ModuleBase::matrix& dylmk0,
                                          std::complex<FPTYPE>* dqg)
 {
-	if (PARAM.inp.test_pp) 
-	{
-		ModuleBase::TITLE("Stress", "dqvan2");
-	}
+    if (PARAM.inp.test_pp) 
+    {
+        ModuleBase::TITLE("Stress", "dqvan2");
+    }
 
     // computes the indices which correspond to ih,jh
     const int nb = nlpp.indv(itype, ih);
diff --git a/source/source_pw/module_stodft/sto_dos.cpp b/source/source_pw/module_stodft/sto_dos.cpp
index 7d9193d3f98..eb78c6700f3 100644
--- a/source/source_pw/module_stodft/sto_dos.cpp
+++ b/source/source_pw/module_stodft/sto_dos.cpp
@@ -247,10 +247,10 @@ void Sto_DOS<FPTYPE, Device>::caldos(const double sigmain, const double de, cons
         double maxerror = 0;
         double sum = 0;
 
-		ofsdos << ndos << " # number of points" << std::endl;
-		ofsdos << "#" << std::setw(19) << "energy(eV)"
-			<< std::setw(20) << "dos(eV^-1)" << std::setw(20) << "sum"
-			<< std::setw(20) << "error(eV^-1)" << std::endl;
+        ofsdos << ndos << " # number of points" << std::endl;
+        ofsdos << "#" << std::setw(19) << "energy(eV)"
+            << std::setw(20) << "dos(eV^-1)" << std::setw(20) << "sum"
+            << std::setw(20) << "error(eV^-1)" << std::endl;
         for (int ie = 0; ie < ndos; ++ie)
         {
             double tmperror = 2.0 * std::abs(error[ie]);
diff --git a/source/source_relax/ions_move_basic.cpp b/source/source_relax/ions_move_basic.cpp
index b0edadb2844..023ade0bc11 100644
--- a/source/source_relax/ions_move_basic.cpp
+++ b/source/source_relax/ions_move_basic.cpp
@@ -148,7 +148,7 @@ bool Ions_Move_Basic::check_converged(const UnitCell &ucell,
         const double ediff = etot_info[0] - etot_info[1];
         std::cout << " ETOT DIFF (eV)       : " << ediff * ModuleBase::Ry_to_eV << std::endl;
         std::cout << " LARGEST GRAD (eV/Angstrom)  : " 
-		<< Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A
+        << Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A
                 << std::endl;
 
         ofs << "\n Largest force is " << largest_grad * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A