Refactor: namespace Conv_Coulomb_Pot_K #3446

PeizeLin · 2024-01-05T05:48:04Z

All the unique parameters for various Coulomb potentials should be moved to std::map<std::string,double> ccp_parameter.

dyzheng

Hello, can you add more description for this PR or add more annotations in .h/.hpp code for others to understand your changes?

dyzheng

Only related to module_ri, LGTM.

* run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]>

* 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

…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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

…amilt2density (#5973) * 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Updates with latest * Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density * Fix: make files in consistent with upstream --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

…amilt2density (deepmodeling#5973) * 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Updates with latest * Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density * Fix: make files in consistent with upstream --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works" This reverts commit e7b606f. --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works" This reverts commit e7b606f. --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works" This reverts commit e7b606f. --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

…pw works (#5994) * 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Tests: one integrate test for exx pw, only for verifying whether exx pw works --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

…pw works (deepmodeling#5994) * 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 (deepmodeling#2) * run INPUT.Default() in every process in InputParaTest (deepmodeling#3490) Co-authored-by: kirk0830 <[email protected]> * add blas support for FindLAPACK.cmake (deepmodeling#3497) * more unittest of QO: towards orbital selection (deepmodeling#3499) * Fix: fix bug in mulliken charge calculation (deepmodeling#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (deepmodeling#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <[email protected]> * enable the computation of all zeros in one function call (deepmodeling#3449) Co-authored-by: wqzhou <[email protected]> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (deepmodeling#3506) * Build: add ccache to accelerate the testing process (deepmodeling#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 (deepmodeling#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * Docs: fix a missing depencency in conda build env (deepmodeling#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (deepmodeling#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (deepmodeling#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 (deepmodeling#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 (deepmodeling#3523) * Fix : unit test of module_xc (deepmodeling#3524) * Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (deepmodeling#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 (deepmodeling#3496) Co-authored-by: kirk0830 <[email protected]> * Build: Improving CMake performance for finding LibXC and ELPA (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Docs: correct some docs about mp2 smearing method (deepmodeling#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (deepmodeling#3501) Co-authored-by: wenfei-li <[email protected]> Co-authored-by: wqzhou <[email protected]> * add some docs for PR#3501 (deepmodeling#3537) * Feature: enable restart charge density mixing during SCF (deepmodeling#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 (deepmodeling#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (deepmodeling#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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * Test: Configure performance tests for math libraries (deepmodeling#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 <[email protected]> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (deepmodeling#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (deepmodeling#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Tests: one integrate test for exx pw, only for verifying whether exx pw works --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

* 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 <[email protected]> * 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 <[email protected]> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> --------- Co-authored-by: Chun Cai <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> Co-authored-by: wqzhou <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> * 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 <[email protected]> --------- Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> * 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 * Tests: Modify Dockerfile and GitHub Workflows * Fix: wrong abacus link for dockerfile * Docs: added docs for pexsi inputs * Tests: three tests added for pexsi * Fix unit test issues in input_conv * Very good unit test, making my laptop fan spin * 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 * Feature: exx operator for pw basis, single kpt * apply pexsi changes(?) * q-e style exx_div * Correct exxdiv * Fix Compile errors * refactor to abandon `pdiagh` * Fix mu_buffer and nspin * HSE examples * Feature: Multi-K exx * Feature: Multi-K exx * Updates with latest * Remove redundant global vars * Update to v3.9.0 * Update to v3.9.0, now code works * Remove Redundant cal_exx_energy in esolver_ks_pw.cpp * Some mess * Minor Fixes * Fix separate loop and screening * Add EXX stress * EXX Energy??? * Multi-K is broken??? * Fix: Multi-K and stress * Feature: ACE for single-K * Feature: ACE should work for multi-K, but not for sure * Feature: ACE works. Next step is ACE energy. * Fix: adapt to the latest instruction for variable `conv_esolver` * Reconstruct: move exx_helper to hamilt_pwdft * Fix: Now EXX PW doesn't depend on LibRI * Fix: Add input constraints for EXX PW * Fix: Remove redundant mpi barrier * Fix: Clean irrelevant files * Fix: Clean irrelevant files * Feature: add ace flag, exit on using gpu * Refactor: Phase 1 for refactoring exx energy * Feature: now ace calculates energy * Feature: enable exx energy * Fix: fix makefile compilation error * Fix: One minor fix for a segmentation fault * Tests: one integrate test for exx pw, only for verifying whether exx pw works * Revert "Tests: one integrate test for exx pw, only for verifying whether exx pw works" This reverts commit e7b606f. * Fix: EXX PW ACE open only when separate_loop is on --------- Co-authored-by: zhangzhihao <[email protected]> Co-authored-by: zhangzh-pku <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Zhao Tianqi <[email protected]> Co-authored-by: PeizeLin <[email protected]> Co-authored-by: jinzx10 <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Peng Xingliang <[email protected]> Co-authored-by: Jie Li <[email protected]> Co-authored-by: Wenfei Li <[email protected]> Co-authored-by: Denghui Lu <[email protected]> Co-authored-by: YI Zeping <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: jingan-181 <[email protected]> Co-authored-by: StarGrys <[email protected]> Co-authored-by: Haozhi Han <[email protected]> Co-authored-by: Mohan Chen <[email protected]>

PeizeLin added 2 commits January 5, 2024 13:33

Refactor: namespace Conv_Coulomb_Pot_K

ba633db

Refactor: namespace Conv_Coulomb_Pot_K

099b98f

dyzheng reviewed Jan 11, 2024

View reviewed changes

Merge branch 'develop' into ccp-merge

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.

GPG key ID: 4AEE18F83AFDEB23
Expired

Verified
Learn about vigilant mode

Loading
Loading status checks…

88b6955

dyzheng approved these changes Jan 18, 2024

View reviewed changes

dyzheng merged commit 5692438 into deepmodeling:develop Jan 18, 2024

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Refactor: namespace Conv_Coulomb_Pot_K #3446

Refactor: namespace Conv_Coulomb_Pot_K #3446

PeizeLin commented Jan 5, 2024 •

edited

Loading

dyzheng left a comment

dyzheng left a comment

Refactor: namespace Conv_Coulomb_Pot_K #3446

Refactor: namespace Conv_Coulomb_Pot_K #3446

Conversation

PeizeLin commented Jan 5, 2024 • edited Loading

dyzheng left a comment

Choose a reason for hiding this comment

dyzheng left a comment

Choose a reason for hiding this comment

PeizeLin commented Jan 5, 2024 •

edited

Loading