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…ize global variables
…ntegral.h instead
modify snap_psialpha
Fix bug of stress of DFT+U; Change fortran code lscc.f90 to C++
Qu Xin: DFT+U Stress calculation update
Revert "DFT+U"
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pull new developments in deep modeling to this version
dyzheng
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merge into deepmodeling * modify h_psi to make it able to calculate all bands in one time * add ORB_api in src_external * update ORB_api and modifies related files in ABACUS * 1. add OpenMP in PW_Basis::setup_structure_factor * fix a bug in schmit_orth which results from commit e647aa9 * update ORB files * delete usage of tools.h in ORB_gaunt_table * 1. delete unnecessary header files included in class Sph_Bessel_Recursive * add lat0 parameter in ORB_control::set_orb_tables subroutine to minimize global variables * modify ORB_table_beta.cpp and ORB_table_beta.h * set ntype as an input parameter * keep eliminating global variables in ORB files * keep eliminating global variables in ORB * add math_integral class * delete SimpsonIntegrals in Mathzone, use the one in src_global/math_integral.h instead * some files haven't be successfully submitted in reading descriptor * make Exx_Abfs::Lmax as an input for ORB module * fix a bug in h_psi for NSPIN!=4 * out lcao-line descriptor * add new input parameter read_file_dir * eliminate inclusion of global files in ORB* files * add __NORMAL option in complex to avoid linking to lapack in some cases * update matrix to make connecting to lapack unnecessary * update of ORB files * optimize src_lcao/LCAO_gen_fixedH.cpp * delete useless variable itia* in ORB_read * delete nkb variable in ORB_read, the variable has been defined in ppcell.nkb * add GRID_api in src_external * fixed bug in cell-relax, start refactor after_vc part * fix a segfault in src_lcao/LCAO_gen_fixedH.cpp * delte NEW_DM global variable, use INPUT.new_dm instead, this will be modified further in future * add some comments in ylm and ORB_gen_tables * fixed a bug in FORCE&&STRESS, but this part still puzzling * refactor some repete codes in Unitcell * update grid base * seems a bug in src_lcao/LCAO_gen_fixedH.cpp when multiple cores are parallel * 1. add BSSE for lcao 1.1 src_pw/pseudopot_upf.h 1.2 src_pw/pseudopot_upf.cpp 1.3 src_pw/atom_pseudo.h 1.4 src_io/read_atoms.cpp 1.5 src_io/read_pseudopot.cpp 1.6 src_pw/charge.cpp 2. refactor Charge::atomic_rho() 2.1 src_pw/charge.cpp * fixed nspin=2 bug * fix bugs in lcao-line descriptor * fix ORB_gen_tables conflicts * revert * fix a bug about no initialization of variable * DFT+U stress Fix bug of stress of DFT+U; Change fortran code lscc.f90 to C++ * Delete lscc.f * Revert "DFT+U" * fix a bug when the pseudopotential dir is incorrect * delete ucell.lmax in ORB* * set ORB parameters in ORB codes, not through global variables * 1. fix bug of flag_empty_element * 1. delete testing header file * fixed bug of relax * 1. add Matrix3::Zero() * 1. fix bug in Vdwd2::cal_stress() * DFT+U (#25) * DFT+U fix the problem of dftu_relax.h header file * DFT+U Fix bug in stress calculation; delete lscc.f * Update README * avoid using INPUT.descriptor * update soc class for non-local pseudopotential initial * 1. add bcast flag_empty_element in Atom::bcast_atom() * update reader of upf ONCV pseudopotential * eliminate INPUT.descriptor in ORB codes * cleanup some .h files * update formats in ORB * update ORB_gen_tables * delete Coefficient_D in ORB_nonlocal * keep cleaning ORB_nonlocal * keep cleaning ORB * add __OPENMP option for openmp codes * update ORB codes * add parameter in set_orb * keep on updating ORB * delete a useless variable in ORB_read * delte a useless function in ORB_read * add MY_RANK as an input parameter for ORB module * add two variables in set_orb * update ORB * update file pointers in ORB * add correct warning when the orbital files cannot be found * ready for reconstruction of nchi array for ORB module * update some formats in pdiag_double * extract common parts in 'Read_PAO' and 'Read_Descriptor' to function 'read_orb_file' * 1. fix bug of operator*(const double&, const Matrix3&) 2. delete default parameters in Matrix3() * 1. delete Matrix3::Reset() * Update README * reformat some pseudopotential codes * delete pseudo_us class * merge pseudo_atom and pseudo_h classes to pseudo_nc * update pseudo_nc * update ORB include files * change pseudopot_cell_vl and _vnl to more appropriate names, namely, VL_in_pw and VNL_in_pw, respectively * divide pseudopot_upf to two files * change read_pseudopot to read_cell_pseudopots * divide read_pseudopotentials to three formats: upf100 stands for version of upf, upf201 stands for upf.2.0.1, and vwr * add vdwd3 Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: qianrui <Terry_Liu@pku.edu.cn> Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com> Co-authored-by: linpz <linpz@mail.ustc.edu.cn> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn> Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn> Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com> Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn> * Revert "update (#2)" (#4) This reverts commit 14b481f. * fixed bug in stress-ewald Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: qianrui <Terry_Liu@pku.edu.cn> Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com> Co-authored-by: linpz <linpz@mail.ustc.edu.cn> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn> Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn> Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com> Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn>
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* update (#2) * modify h_psi to make it able to calculate all bands in one time * add ORB_api in src_external * update ORB_api and modifies related files in ABACUS * 1. add OpenMP in PW_Basis::setup_structure_factor * fix a bug in schmit_orth which results from commit e647aa9 * update ORB files * delete usage of tools.h in ORB_gaunt_table * 1. delete unnecessary header files included in class Sph_Bessel_Recursive * add lat0 parameter in ORB_control::set_orb_tables subroutine to minimize global variables * modify ORB_table_beta.cpp and ORB_table_beta.h * set ntype as an input parameter * keep eliminating global variables in ORB files * keep eliminating global variables in ORB * add math_integral class * delete SimpsonIntegrals in Mathzone, use the one in src_global/math_integral.h instead * some files haven't be successfully submitted in reading descriptor * make Exx_Abfs::Lmax as an input for ORB module * fix a bug in h_psi for NSPIN!=4 * out lcao-line descriptor * add new input parameter read_file_dir * eliminate inclusion of global files in ORB* files * add __NORMAL option in complex to avoid linking to lapack in some cases * update matrix to make connecting to lapack unnecessary * update of ORB files * optimize src_lcao/LCAO_gen_fixedH.cpp * delete useless variable itia* in ORB_read * delete nkb variable in ORB_read, the variable has been defined in ppcell.nkb * add GRID_api in src_external * fixed bug in cell-relax, start refactor after_vc part * fix a segfault in src_lcao/LCAO_gen_fixedH.cpp * delte NEW_DM global variable, use INPUT.new_dm instead, this will be modified further in future * add some comments in ylm and ORB_gen_tables * fixed a bug in FORCE&&STRESS, but this part still puzzling * refactor some repete codes in Unitcell * update grid base * seems a bug in src_lcao/LCAO_gen_fixedH.cpp when multiple cores are parallel * 1. add BSSE for lcao 1.1 src_pw/pseudopot_upf.h 1.2 src_pw/pseudopot_upf.cpp 1.3 src_pw/atom_pseudo.h 1.4 src_io/read_atoms.cpp 1.5 src_io/read_pseudopot.cpp 1.6 src_pw/charge.cpp 2. refactor Charge::atomic_rho() 2.1 src_pw/charge.cpp * fixed nspin=2 bug * fix bugs in lcao-line descriptor * fix ORB_gen_tables conflicts * revert * fix a bug about no initialization of variable * DFT+U stress Fix bug of stress of DFT+U; Change fortran code lscc.f90 to C++ * Delete lscc.f * Revert "DFT+U" * fix a bug when the pseudopotential dir is incorrect * delete ucell.lmax in ORB* * set ORB parameters in ORB codes, not through global variables * 1. fix bug of flag_empty_element * 1. delete testing header file * fixed bug of relax * 1. add Matrix3::Zero() * 1. fix bug in Vdwd2::cal_stress() * DFT+U (#25) * DFT+U fix the problem of dftu_relax.h header file * DFT+U Fix bug in stress calculation; delete lscc.f * Update README * avoid using INPUT.descriptor * update soc class for non-local pseudopotential initial * 1. add bcast flag_empty_element in Atom::bcast_atom() * update reader of upf ONCV pseudopotential * eliminate INPUT.descriptor in ORB codes * cleanup some .h files * update formats in ORB * update ORB_gen_tables * delete Coefficient_D in ORB_nonlocal * keep cleaning ORB_nonlocal * keep cleaning ORB * add __OPENMP option for openmp codes * update ORB codes * add parameter in set_orb * keep on updating ORB * delete a useless variable in ORB_read * delte a useless function in ORB_read * add MY_RANK as an input parameter for ORB module * add two variables in set_orb * update ORB * update file pointers in ORB * add correct warning when the orbital files cannot be found * ready for reconstruction of nchi array for ORB module * update some formats in pdiag_double * extract common parts in 'Read_PAO' and 'Read_Descriptor' to function 'read_orb_file' * 1. fix bug of operator*(const double&, const Matrix3&) 2. delete default parameters in Matrix3() * 1. delete Matrix3::Reset() * Update README * reformat some pseudopotential codes * delete pseudo_us class * merge pseudo_atom and pseudo_h classes to pseudo_nc * update pseudo_nc * update ORB include files * change pseudopot_cell_vl and _vnl to more appropriate names, namely, VL_in_pw and VNL_in_pw, respectively * divide pseudopot_upf to two files * change read_pseudopot to read_cell_pseudopots * divide read_pseudopotentials to three formats: upf100 stands for version of upf, upf201 stands for upf.2.0.1, and vwr * add vdwd3 Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: qianrui <Terry_Liu@pku.edu.cn> Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com> Co-authored-by: linpz <linpz@mail.ustc.edu.cn> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn> Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn> Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com> Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn> * Revert "update (#2)" (#4) This reverts commit 14b481f. * fixed bug in stress-ewald * reconstruction MD * debug of merge before * add FIRE option: md_mdtype = -1 Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: qianrui <Terry_Liu@pku.edu.cn> Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com> Co-authored-by: linpz <linpz@mail.ustc.edu.cn> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn> Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn> Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com> Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn>
dyzheng
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merge from abacusmodeling/abacus-develop branch develop
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* 1. add class Mix_Data 2. add class Mix_DMk_2D 3. add DM mixing for Exx_LRI * UT for DM mixing (#2) * unuse GlobalV in Mix_DMk_2D * add UT for dm_mixing using gmock * add test for Mix_DMk_2D * remove some useless code * Update source/module_ri/Mix_DMk_2D.h * Update source/module_ri/Mix_DMk_2D.h * Update source/module_ri/Mix_DMk_2D.h * Update source/module_ri/Mix_DMk_2D.h * Update source/module_ri/Mix_Data.hpp * Update source/module_ri/Mix_Data.hpp * Update source/module_ri/Mix_DMk_2D.h * Update source/module_ri/Mix_DMk_2D.h --------- Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: cyFortneu <33978601+maki49@users.noreply.github.com> Co-authored-by: dyzheng <zhengdy@dp.tech>
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* feat pexsi * fix : diag not completed * feat * feat: pexsi hsolver * CMake building implemented * Works * adapt to the new container * Turn off USE_PEXSI * Update LibRI to 553c91c * modify include files * namespace-ize * new inputs added * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Modify inputs and update to latest version (#2) * run INPUT.Default() in every process in InputParaTest (#3490) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * add blas support for FindLAPACK.cmake (#3497) * more unittest of QO: towards orbital selection (#3499) * Fix: fix bug in mulliken charge calculation (#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506) * Build: add ccache to accelerate the testing process (#3509) * Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml * Docs: to avoid the misunderstanding in docs (#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: fix a missing depencency in conda build env (#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (#3475) * recommit for review * add python wrapper * remove timer since performace tests add * Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493) * add precision control * correct serial version of nscf_band function * fix issue 3482 * update unit and integrated test * update document * correct unittest and make compatible with false and true * fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523) * Fix : unit test of module_xc (#3524) * Fix: omit small magnetic moments to avoid numerical instability (#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (#3515) * Fix: add noreturn attribute to warning_quit * Add type conversion * fix string literal * fix small number trunctuation * Fix system call returned value not checked * fix missing braket * Refactor parameter_pool.cpp and parameter_pool.h * remove duplicated return statements * Change WARNING_QUIT occurances in tests * Add warning message to help debug UT * output the default precision flag (#3496) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * Build: Improving CMake performance for finding LibXC and ELPA (#3478) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: correct some docs about mp2 smearing method (#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (#3501) Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * add some docs for PR#3501 (#3537) * Feature: enable restart charge density mixing during SCF (#3542) * add a new parameter mixing_restart * do not update rho if iter==mixing_restart * do not update rho if iter==mixing_restart-1 * reset mix and rho_mdata if iter==mixing_restart * fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART * re-set_mixing in eachiterinit for PW and LCAO * enable SCF restarts in esolver_ks::RUN * add some UnitTests * add some Docs * new inputs added * Update input-main.md (#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (#3540) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA * fix compatibility issue against toolchain * Change default ELPA install routine to old one --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Test: Configure performance tests for math libraries (#3511) * add performace test of sphbes functions. * fix benchmark cmake errors * add dependencies for docker * update docs * add performance tests for sphbes * add google benchmark * rewrite benchmark tests in fixtures * disable internal testing in benchmark * merge benchmark into integration test --------- Co-authored-by: StarGrys <771582678@qq.com> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> * Revert "Modify inputs and update to latest version" * Update FindPEXSI.cmake to fix Comments * Fix CI errors * Fix CI Errors and Merge with Upstream * Resolve Pull Request Reviews * Fix parallel communication related issue * Fix vars in Makefile.vars, add input tests and comments for pexsi vars * Fix nspin > 1 cases * Improvement: take calculated mu as new initial guess, may slightly improve performance * Fix mistakes in the last commit * Fix: params and features - set default pexsi_temp - fix md in pexsi * fix empty lines * Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI * Docs: added docs for pexsi inputs * Fix unit test issues in input_conv * Change default pexsi_npole from 80 to 40 * Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho * An unit test added for DiagoPexsi * modify for changed gint interface * correct nspin related behaviors * add efermi passthrough * Revert "add efermi passthrough" This reverts commit d7b402d. * commits to resolve conversations related to codes * DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed * add pexsi examples * fix pexsi unit test (original version shouldn't run) * add building docs for pexsi * set cxx standard to c++14, which is required in make_unique --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
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* feat pexsi * fix : diag not completed * feat * feat: pexsi hsolver * CMake building implemented * Works * adapt to the new container * Turn off USE_PEXSI * Update LibRI to 553c91c * modify include files * namespace-ize * new inputs added * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Modify inputs and update to latest version (#2) * run INPUT.Default() in every process in InputParaTest (#3490) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * add blas support for FindLAPACK.cmake (#3497) * more unittest of QO: towards orbital selection (#3499) * Fix: fix bug in mulliken charge calculation (#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506) * Build: add ccache to accelerate the testing process (#3509) * Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml * Docs: to avoid the misunderstanding in docs (#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: fix a missing depencency in conda build env (#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (#3475) * recommit for review * add python wrapper * remove timer since performace tests add * Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493) * add precision control * correct serial version of nscf_band function * fix issue 3482 * update unit and integrated test * update document * correct unittest and make compatible with false and true * fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523) * Fix : unit test of module_xc (#3524) * Fix: omit small magnetic moments to avoid numerical instability (#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (#3515) * Fix: add noreturn attribute to warning_quit * Add type conversion * fix string literal * fix small number trunctuation * Fix system call returned value not checked * fix missing braket * Refactor parameter_pool.cpp and parameter_pool.h * remove duplicated return statements * Change WARNING_QUIT occurances in tests * Add warning message to help debug UT * output the default precision flag (#3496) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * Build: Improving CMake performance for finding LibXC and ELPA (#3478) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: correct some docs about mp2 smearing method (#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (#3501) Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * add some docs for PR#3501 (#3537) * Feature: enable restart charge density mixing during SCF (#3542) * add a new parameter mixing_restart * do not update rho if iter==mixing_restart * do not update rho if iter==mixing_restart-1 * reset mix and rho_mdata if iter==mixing_restart * fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART * re-set_mixing in eachiterinit for PW and LCAO * enable SCF restarts in esolver_ks::RUN * add some UnitTests * add some Docs * new inputs added * Update input-main.md (#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (#3540) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA * fix compatibility issue against toolchain * Change default ELPA install routine to old one --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Test: Configure performance tests for math libraries (#3511) * add performace test of sphbes functions. * fix benchmark cmake errors * add dependencies for docker * update docs * add performance tests for sphbes * add google benchmark * rewrite benchmark tests in fixtures * disable internal testing in benchmark * merge benchmark into integration test --------- Co-authored-by: StarGrys <771582678@qq.com> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> * Revert "Modify inputs and update to latest version" * Update FindPEXSI.cmake to fix Comments * Fix CI errors * Fix CI Errors and Merge with Upstream * Resolve Pull Request Reviews * Fix parallel communication related issue * Fix vars in Makefile.vars, add input tests and comments for pexsi vars * Fix nspin > 1 cases * Improvement: take calculated mu as new initial guess, may slightly improve performance * Fix mistakes in the last commit * Fix: params and features - set default pexsi_temp - fix md in pexsi * fix empty lines * Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI * Docs: added docs for pexsi inputs * Fix unit test issues in input_conv * Change default pexsi_npole from 80 to 40 * Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho * An unit test added for DiagoPexsi * modify for changed gint interface * correct nspin related behaviors * add efermi passthrough * Revert "add efermi passthrough" This reverts commit d7b402d. * commits to resolve conversations related to codes * DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed * add pexsi examples * fix pexsi unit test (original version shouldn't run) * add building docs for pexsi * set cxx standard to c++14, which is required in make_unique * Fix: Fix typo related to pexsi --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
dyzheng
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Jul 25, 2024
fix: bug in projection mag output
mohanchen
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Aug 9, 2024
…4858) * feat pexsi * fix : diag not completed * feat * feat: pexsi hsolver * CMake building implemented * Works * adapt to the new container * Turn off USE_PEXSI * Update LibRI to 553c91c * modify include files * namespace-ize * new inputs added * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Modify inputs and update to latest version (#2) * run INPUT.Default() in every process in InputParaTest (#3490) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * add blas support for FindLAPACK.cmake (#3497) * more unittest of QO: towards orbital selection (#3499) * Fix: fix bug in mulliken charge calculation (#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506) * Build: add ccache to accelerate the testing process (#3509) * Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml * Docs: to avoid the misunderstanding in docs (#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: fix a missing depencency in conda build env (#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (#3475) * recommit for review * add python wrapper * remove timer since performace tests add * Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493) * add precision control * correct serial version of nscf_band function * fix issue 3482 * update unit and integrated test * update document * correct unittest and make compatible with false and true * fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523) * Fix : unit test of module_xc (#3524) * Fix: omit small magnetic moments to avoid numerical instability (#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (#3515) * Fix: add noreturn attribute to warning_quit * Add type conversion * fix string literal * fix small number trunctuation * Fix system call returned value not checked * fix missing braket * Refactor parameter_pool.cpp and parameter_pool.h * remove duplicated return statements * Change WARNING_QUIT occurances in tests * Add warning message to help debug UT * output the default precision flag (#3496) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * Build: Improving CMake performance for finding LibXC and ELPA (#3478) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: correct some docs about mp2 smearing method (#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (#3501) Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * add some docs for PR#3501 (#3537) * Feature: enable restart charge density mixing during SCF (#3542) * add a new parameter mixing_restart * do not update rho if iter==mixing_restart * do not update rho if iter==mixing_restart-1 * reset mix and rho_mdata if iter==mixing_restart * fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART * re-set_mixing in eachiterinit for PW and LCAO * enable SCF restarts in esolver_ks::RUN * add some UnitTests * add some Docs * new inputs added * Update input-main.md (#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (#3540) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA * fix compatibility issue against toolchain * Change default ELPA install routine to old one --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Test: Configure performance tests for math libraries (#3511) * add performace test of sphbes functions. * fix benchmark cmake errors * add dependencies for docker * update docs * add performance tests for sphbes * add google benchmark * rewrite benchmark tests in fixtures * disable internal testing in benchmark * merge benchmark into integration test --------- Co-authored-by: StarGrys <771582678@qq.com> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> * Revert "Modify inputs and update to latest version" * Update FindPEXSI.cmake to fix Comments * Fix CI errors * Fix CI Errors and Merge with Upstream * Resolve Pull Request Reviews * Fix parallel communication related issue * Fix vars in Makefile.vars, add input tests and comments for pexsi vars * Fix nspin > 1 cases * Improvement: take calculated mu as new initial guess, may slightly improve performance * Fix mistakes in the last commit * Fix: params and features - set default pexsi_temp - fix md in pexsi * fix empty lines * Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI * Docs: added docs for pexsi inputs * Fix unit test issues in input_conv * Change default pexsi_npole from 80 to 40 * Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when GlobalV::NSPIN==4, and add comments for dmToRho * An unit test added for DiagoPexsi * modify for changed gint interface * correct nspin related behaviors * add efermi passthrough * Revert "add efermi passthrough" This reverts commit d7b402d. * commits to resolve conversations related to codes * DM and EDM pointers in pexsi now handled by diagopexsi, and copying h s matrices no longer needed * add pexsi examples * fix pexsi unit test (original version shouldn't run) * add building docs for pexsi * set cxx standard to c++14, which is required in make_unique * Fix: Fix typo related to pexsi * update to PPEXSIDFTDriver2 * default npoints to 1, so single core pexsi will work * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
This was referenced Oct 7, 2024
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