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Change namespace A::B{}
to namespace A{namespace B{}}
#309
Commits on Mar 28, 2024
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Update description for ESolver (#3828)
* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp
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Refactor: Removed direct references to GlobalV related to function re…
…ad_cube. (#3824) Removed references to GlobalV variables (defined in module_base/global_variable.h) in function and (which depends on ).
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Commits on Mar 29, 2024
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Perf: use converged occupation matrix for initial DFTU calculation in…
… MD calculation (#3837) Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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Fix mistakes in TDDFT docs (#3841)
* Delete examples/tddft/Absoption_spectrum/H2_length directory * Delete examples/tddft/Absoption_spectrum/H2_vel directory * Add files via upload * Update input-main.md
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Commits on Mar 31, 2024
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Keep updating esolver and related source files (#3853)
* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers
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Commits on Apr 1, 2024
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Refactoring LCAO codes. (#3860)
* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers * add TITLE in esolver_ks_lcao * update esolver_ks_lcao * update esolver_lcao * update timer::tick in esolver_lcao * try to delete LCAO_Matrix in LCAO_Hamilt, and try to delete Parallel_Orbitals in Force_k * fix the compiling issue with LCAO_hamilt.hpp * try to divide the FORCE_k.cpp into several small files
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Commits on Apr 2, 2024
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* Update berryphase.cpp Initialize ik_1 and ik_2 in berryphase.cpp * Update berryphase.cpp Initialize modulus in berryphase.cpp
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* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers * add TITLE in esolver_ks_lcao * update esolver_ks_lcao * update esolver_lcao * update timer::tick in esolver_lcao * try to delete LCAO_Matrix in LCAO_Hamilt, and try to delete Parallel_Orbitals in Force_k * fix the compiling issue with LCAO_hamilt.hpp * try to divide the FORCE_k.cpp into several small files * divide FORCE_k into foverlap_k.cpp ftvnl_dphi_k.cpp fvl_dphi_k.cpp fvnl_dbeta_k.cpp four files * get rid of UHM in FORCE_k.cpp * cannot compile, but I have modified some files in order to get rid of Gint_k and Gint_Gamma in UHM * keep updating, cannot run * update write_Vxc, cannot run yet * keep updating gint_gamma and gint_k * update LCAO_matrix.cpp * divide force files, and update Makefile.Objects * update LCAO_hamilt.cpp
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Test: add unit test of DFTUNew and refactor some code (#3814)
* Fix: not use static member in DFTUNew * Test: add unit test of DFTUNew * Test: add nspin=2 test and delete GlobalV::CURRENT_SPIN in DFTUNew * add annotation for dftu.h * Refactor: new dftu code with suggestions by developers --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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Fix: fix a bug in
get_dmk_vector()
and make some refactor of get-fu……nction (#3893) * fix a bug in get_dmk_vector() and make some refactor of get-function * override to avoid compile error
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Feature & Refactor: read and write Hexx(R) in CSR format (#3727)
* refactor sparse output * read HexxR in CSR * parallel support * remove test code * comments * recover multiple process * refactor singleR * change func names
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initialize some variables (#3846)
* initialize some variables * fix a semicolon * Update sincos.cpp * Update mathzone_add1.cpp * Update mathzone_add1.cpp * Update opt_DCsrch.cpp * Update broyden_mixing.cpp * Update pulay_mixing.cpp * Update math_sphbes_test.cpp * Update ORB_gen_tables.cpp * Update ORB_table_phi.cpp * Update math_sphbes_test.cpp
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Commits on Apr 3, 2024
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Fix: compiling warning in veff_lcao.cpp (#3901)
Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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llk_initialization of read_atoms.cpp (#3900)
Co-authored-by: Lukai Lin <14197186+lukai-lin@user.noreply.gitee.com>
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Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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initialized winput::imp_pao = 0 in winput.cpp (#3897)
Co-authored-by: charches <charches@DESKTOP-AB7IADE> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Update bessel_basis.cpp (#3910)
Initialize variable "no_use_c4" Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Update bessel_basis.cpp (#3911)
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Commits on Apr 4, 2024
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Refactor LCAO code Step 3 (#3914)
* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers * add TITLE in esolver_ks_lcao * update esolver_ks_lcao * update esolver_lcao * update timer::tick in esolver_lcao * try to delete LCAO_Matrix in LCAO_Hamilt, and try to delete Parallel_Orbitals in Force_k * fix the compiling issue with LCAO_hamilt.hpp * try to divide the FORCE_k.cpp into several small files * divide FORCE_k into foverlap_k.cpp ftvnl_dphi_k.cpp fvl_dphi_k.cpp fvnl_dbeta_k.cpp four files * get rid of UHM in FORCE_k.cpp * cannot compile, but I have modified some files in order to get rid of Gint_k and Gint_Gamma in UHM * keep updating, cannot run * update write_Vxc, cannot run yet * keep updating gint_gamma and gint_k * update LCAO_matrix.cpp * divide force files, and update Makefile.Objects * update LCAO_hamilt.cpp * delete genH pointer in UHM * divide LCAO_hamilt.cpp into small codes, grid_init.cpp is the first one * update grid_init in esolver_ks_lcao * add a new namespace named sparse_format, most of the functions that originally belong to LCAO_hamilt should be moved to sparse_format * cannot find the mismatch of DFTU * fix the DFTU error * update
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Commits on Apr 5, 2024
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Enable 'calculation=test_memory" function again (#3919)
* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers * add TITLE in esolver_ks_lcao * update esolver_ks_lcao * update esolver_lcao * update timer::tick in esolver_lcao * try to delete LCAO_Matrix in LCAO_Hamilt, and try to delete Parallel_Orbitals in Force_k * fix the compiling issue with LCAO_hamilt.hpp * try to divide the FORCE_k.cpp into several small files * divide FORCE_k into foverlap_k.cpp ftvnl_dphi_k.cpp fvl_dphi_k.cpp fvnl_dbeta_k.cpp four files * get rid of UHM in FORCE_k.cpp * cannot compile, but I have modified some files in order to get rid of Gint_k and Gint_Gamma in UHM * keep updating, cannot run * update write_Vxc, cannot run yet * keep updating gint_gamma and gint_k * update LCAO_matrix.cpp * divide force files, and update Makefile.Objects * update LCAO_hamilt.cpp * delete genH pointer in UHM * divide LCAO_hamilt.cpp into small codes, grid_init.cpp is the first one * update grid_init in esolver_ks_lcao * add a new namespace named sparse_format, most of the functions that originally belong to LCAO_hamilt should be moved to sparse_format * cannot find the mismatch of DFTU * fix the DFTU error * update * enable the test_memory function again by setting calcalculation parameter in INPUT file * update memory record functions
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initialize some variables (#3917)
Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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initial the file : source/module_ri/RI_2D_Comm.cpp and ABF_Construct …
…(#3898) * initial the file source/module_ri/RI_2D_Comm.cpp * the second initialization of module_ri/RI_2D_Comm.cpp * initialize the file ABFS-Construct-PCA * initialize the file ABF_Costruct_ * initialize the file ABFs_Construct-PCA.cpp --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Commits on Apr 8, 2024
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* update timer, add std * update the format of esolver_fp.cpp * add description in esolver_fp.h * update a few esolver files * update esolver description for LCAO * update some formats of esolver codes * update esolver_ks_pw.cpp formats * update formats of esolver_ks_pw.cpp and esolver_ks_pw.h * update esolver_ks_lcao_tddft.cpp formats * update format of esolver_sdft_pw.cpp * update the format of esolver_sdft_pw_tool.cpp * keep formating esolver_ks_pw.cpp * formating esolver_of_interface.cpp * change GlobalC::ucell to ucell in esolver_ks.cpp * remove some GlobalC::ucell in esolver_sdft_pw.cpp * refactor the code before getting rid of RA in esolver_lcao * refactor before getting rid of LOWF * refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h * refactor wavefunc_in_pw * refactor density matrix * refactor the format cal_dm_psi.cpp * format forces.cpp * refactor esolver_of_tool.cpp * change member function beforescf in Esolver to before_scf * change afterscf to after_scf * change updatepot to update_pot * change eachiterinit to iter_init, change eachiterfinish to iter_finish * refactor esolvers, change member function names of most esolvers * reformat esolver.h * update tests for esolvers * add TITLE in esolver_ks_lcao * update esolver_ks_lcao * update esolver_lcao * update timer::tick in esolver_lcao * try to delete LCAO_Matrix in LCAO_Hamilt, and try to delete Parallel_Orbitals in Force_k * fix the compiling issue with LCAO_hamilt.hpp * try to divide the FORCE_k.cpp into several small files * divide FORCE_k into foverlap_k.cpp ftvnl_dphi_k.cpp fvl_dphi_k.cpp fvnl_dbeta_k.cpp four files * get rid of UHM in FORCE_k.cpp * cannot compile, but I have modified some files in order to get rid of Gint_k and Gint_Gamma in UHM * keep updating, cannot run * update write_Vxc, cannot run yet * keep updating gint_gamma and gint_k * update LCAO_matrix.cpp * divide force files, and update Makefile.Objects * update LCAO_hamilt.cpp * delete genH pointer in UHM * divide LCAO_hamilt.cpp into small codes, grid_init.cpp is the first one * update grid_init in esolver_ks_lcao * add a new namespace named sparse_format, most of the functions that originally belong to LCAO_hamilt should be moved to sparse_format * cannot find the mismatch of DFTU * fix the DFTU error * update * enable the test_memory function again by setting calcalculation parameter in INPUT file * update memory record functions * add sparse_format_u * keep refactoring LCAO_hamilt * rename sparse format files, which are originally defined in LCAO_hamilt.h * add spar_u.h and spar_u.cpp * update sparse matrix * add spar_exx * update LCAO_hamilt.cpp * tear down LCAO_hamilt.h and .cpp, DONE. * keep updating spar * fix the bugs after deleting LCAO_hamilt * continue * fix some errors when compiling * fix compiling errors in DOS * fix errors without uhm * remove directly use of LM in spar_hsr.cpp * update spa_ files * keep cleaning the mass left by UHM * finnaly, all files can be compiled without uhm * previous commit has problems, now it has been fixed. * fix makefile bugs * fix exx compiling errors * fix exx problems * update exx * fix exx * in some sense, the exx code is a disaster * let's fix exx again * fix undefination * fix a bug in LCAO Refactor Step 4, I accidently forgot to add & for Grid_Driver& _grid in output_mat_sparse.h --------- Co-authored-by: maki49 <1579492865@qq.com>
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Docs: update the default recommended requirements for conda (#3924)
* Docs: update the default recommended requirements for conda * update variant grammar
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Fix: dos plot for nspin=2 (#3928)
* Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot --------- Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com>
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Commits on Apr 9, 2024
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Feature: add so-called U-Ramping method to improve DFTU convergence (…
…#3890) * add a new input parameter uramping, default is -1.0 * add a new member uramping in dftu.h and value it in Input_conv::Convert() * add a new member U0 in dftu.h and value it in Input_conv::Convert() * set U zero if uramping > 0.1 in Input_conv::Convert() * add a new member function DFTU::uramping_update() to change U during SCF * add a new member function DFTU::U_converged() to check if U=U0 * add uramping in esolver_lcao::iter_init() and change conv_elec * make some minor changes * fix bug which only restart once * add a new member mixing_restart_count in Charge_Mixing * add U output at iter 1 * fix build error without LCAO * add some output of U value during U-Raming * add some docs about uramping * modify under some comments * add a space in output * add docs abouht DFTU in converge.md * add recommendations of mixing_restart in input-main.md * add some comment to explain why mixing_restart_count is int instead of bool * add ref & in mix_dmr() * add a new CI case 260_NO_DJ_PK_PU_AFM_URAMPING * rename chgmix->mixing_restart as mixing_restart_step to avoid misunderstanding between GlobalV::MIXING_RESTART * keep verbosity of judge in esolver to remind others mixing_dmr is only called in this case. --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Feature: Add a new Davidson iteration method called subspace davidson…
… for pw basis (#3903) * add new_dav method which is same to davidson method for pw basis * add new_dav method for pw basis which is more efficient than origin dav method * fix ilaenv interface bug * update new_dav method 3.5 * implement new_dav method for pw basis (cpu version, one core) * fix bug of dav method for pw basis * debug for new davidson method * opt some value setting for new_dav files * format and reorganize the code * fix CUDA compile bug * format diago_newdav.cpp * Implement multi-core parallelism of the new davidson method * fix build bug for without mpi * replace new-dav of subspace-dav * change file name from diago_newdav to diago_subspacedav * fix build bug for tests * change the name of subspacedav to dav_subspace * fix build bug in Integration Test --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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Commits on Apr 11, 2024
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Feature: add force and stress output for noncollinear calculation wit…
…h soc (#3933) * release force warning in noncollinear case * foverlap and ft pulay * fix ft foverlap add VNL_pulay * FH and pulay force of VNL with soc * noncollinear stress calculation * treat GlobalV::NSPIN and GlobalV::NPOL * treat globalV * treat GlobalC::ucell * treat GlobalC::ORB * treat GridD * rewrite some if sentence * treat GlobalC GlobalV and if sentence * treat nspin_ --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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avoiding matrix transposition can computational efficiency.
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