Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density #5973
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* 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"
Modify Inputs and Update to Latest
Merge with upstream
Resolve conflict
Merge with latest
Merge with upstream
# Conflicts: # source/module_psi/psi_initializer.h
mohanchen
approved these changes
Mar 7, 2025
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Reminder
Calculating delta eband in
hamilt2densityseems weird. Maybe it can be moved intoiter_finish.