Keep refactoring the integrate tests.#344
Closed
mohanchen wants to merge 209 commits into
Closed
Conversation
* udpate ucell cell-relax * change funcion setup ucell after vc * [pre-commit.ci lite] apply automatic fixes * fix bug in relax test * [pre-commit.ci lite] apply automatic fixes * add namespace for unitcell * add unittest for the setcell_after_vc --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Move cal_o_delta from GlobalC::ld to DeePKS_domain and remove variable o_delta in ld. * Remove F_delta in ld and lessen the tedious dimension in orbital related variables in DeePKS.
… leaks in abacus (#5755) * init variable and fix memory leak bug in module_base * fix uninit member var in module_basis * chang logic bug and uninit memeber value in the module cell * chang logic bug and uninit memeber value in the module_elecstate * chang logic bug and uninit memeber value in the module_eslover * chang memory leak risk and uninit memeber value in the module_hamilt_general * chang uninit memeber value in the module_hamilt_lcao * chang uninit memeber value in the module_hamilt_pwdft * fix in klist * [pre-commit.ci lite] apply automatic fixes * fix useless assert * revert change in read_pp_upf100.cpp * change uninit memeber value in module_hamilt_pw * change uninit memeber value in module_hsolver * change uninit memeber value in module_io * change uninit memeber value in module_md and module_relax * [pre-commit.ci lite] apply automatic fixes * update nnr init data * fix uninit member value * update value in elecstate_energy.cpp * add init parameter for construct in sto_func * add value in the construct file * [pre-commit.ci lite] apply automatic fixes * change magnetism.cpp * [pre-commit.ci lite] apply automatic fixes * modify logic of elecstate_energy.cpp --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Feature: binary format of backup charge density * Tests: update tests * move backup charge density output to esolver_fp
…ePKS. (#5791) * Remove cal_orbital_precalc() and corresponding temporary variables from LCAO_Deepks; Partially change cal_gevdm() for future refactor; Remove the double pointer pdm and use tensor vector for replacement. * clang-format adjustment.
* Feature: enable init_chg=file for metagga * Tests: decrease the size of charge file
* modify periodic_boundary_adjustment * modify update_pos_tau * update compile * delete ucell referenc in update_pos_tau * add unittest for update_pos_tau * move back test file * use EXPECT_THAT instead of EXPECT_EQ in relax_old and use regex to remove the title * remove the bug in the relax_old for it didn't run update_pos * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* delete test print * change the boundry condition
…ull size of Hamiltonian in multi-k case (#5785) * renew deepks unit test * renew deepks unit test * reduce deepks-unitest's dependence on other modules * fix the bug of "Couldn't find orbital files for descriptor" * fix bugs of read orbitals and init orb&ParaO * fix the bug of DMR ; change the names of files being compared * fix: calculate H_V_delta * fix : cal_H_V_delta for check_e_deltabands * fix : Add pointer for GridD in deepks operator. use Test_Deepks::GridD in deepks unit test instead of GlobalC::GridD * fix : modify deepks operator to support insert_pair in initilize_HR in multi-k * fix : undefined reference of test_hsolver_sdft when using mpiicpx and icpx * update intergrate test result. Note modification in deepks operator for complete atom_pairs will cause time increase in multi-k cases. * remove some useless code * remove nnr in deepks unittest * fix: cutoff for overlap_orb_alpha_ in deepks test * fix : psialpha ref of gamma only case , just change the order of neighour atoms * fix uninitilized nmax_total in unitcell; simplize cal_descriptor * restore deepks unit test in gamma-only case * modify STRU of SiO2 in deepks test to reduce the number of neighbor atoms, thus reducing much time * fix a bug when merge * fix : setup nonlocal for ucell * rename phialpha_ref.dat for multi-k * modify STRU of H2O_multik in deepks test to reduce the number of neighbor atoms, thus reducing much time * fix : add module paw dependence in deepks unittest * fix : rename descriptor file * fix : modify result.ref for SiO2. The privious modification don't change totaldes wrongly. * update CMakeLists.txt
* update the broadening function in lr_spectrum * optimize transition analysis and fix norm bug
* modify the cal_tau in lcao * add template for cal_tau * updatea func for cal_tau
* Initial commit * Modify CMakeLists * Complete CMakeLists in module_base * Add blas_connector.cpp definition * Fix module_base tests * Fix tests failure * fix opt_test * OPTFIX2 * Return all changes * Fix global_func_text * Fix MPI Bug * return base_math_chebyshev * Fix MPI bug * Finish * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* update the update_pos_taud * change func with vector3 update_pos_taud * modify the input format * add unittest for the update_pos_tau * update test for relax_new * add update_vel for ucell * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* remove Psi(const Psi& psi_in, const int nk_in, int nband_in); * fix bug * fix bug * [pre-commit.ci lite] apply automatic fixes * remove device value in psi * update Psi(const Psi& psi_in, const int nk_in, int nband_in) * update get_ngk usage * fix bug about ngk * [pre-commit.ci lite] apply automatic fixes * fix bug * format operator * [pre-commit.ci lite] apply automatic fixes * fix bug * fix bug * fix bug * fix bug * add get_cur_effective_basis func * fix bug * update get_cur_effective_basis * check bugs * update Constructor 8-1 * fix bug * fix bug * fix bug * fix bug maybe * fix bug * check correct * check 1 * fix unit test * fix unit bug * update get_ngk func * remove get-ngk in velocity-pw * fix bug * [pre-commit.ci lite] apply automatic fixes * fix 186_PW_SKG_ALL bug * format source/module_io/unk_overlap_pw.cpp * update Constructor in psi * [pre-commit.ci lite] apply automatic fixes * debug unit test * fix ri test bug * [pre-commit.ci lite] apply automatic fixes * fix psi-ut bug * remove Psi<T, Device>::Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in) * remove useless code * update Psi(const Psi& psi_in, const int nk_in, const int nband_in); * remove Psi(const Psi& psi_in, const int nk_in, const int nband_in); * refactor psi code * fix sdft bug * change to get_current_ngk --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
…delta_precalc in DeePKS. (#5812) * Remove functions related to v_delta in LCAO_Deepks; Remove some redundent variables. * Remove some temporary variables for force/stress calculation in DeePKS and separate force&stress calculations. Remove global dependence of descriptor. * Use accessor to accelerate the manipulation of torch::Tensor variables in DeePKS. * Remove LCAO_deepks_mpi.cpp. * Update Unittest for DeePKS. * Clang-format change. * Update cal_gdmx and cal_gdmepsl. * Fix check_gvx() bug when using mpirun. * Move functions for calculating descriptor from LCAO_deepks to DeePKS_domain. * Add UT for cal_gdmepsl and modify the ref files to suit the new data structure.
* Refactor: modify decimal digit of wfc to 8 * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* feature: parallel solve subspace diagonalization in dav_subspace * [pre-commit.ci lite] apply automatic fixes * fix Makefile * fix ut * fix * fix * fix test * fix * fix pyabacus * [pre-commit.ci lite] apply automatic fixes * fix doc * update the doc --------- Co-authored-by: root <pxlxingliang> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
…onal for OFDFT (#5777) * refactor: Remove the global variable 'global_pseudo_type' and the input variable 'pseudo_type'. Now the type of pseudopotential is assigned in STRU, not INPUT, and different type of pseudopotentials can be assigned for different elements in one calculation. Following are the supported format of STRU: Al 26.98 Al_ONCV_PBE-1.2.upf Al 26.98 Al_ONCV_PBE-1.2.upf auto Al 26.98 Al_ONCV_PBE-1.2.upf upf201 Al 26.98 Al_ONCV_PBE-1.2.upf upf201 # annotations... If no pseudo_type is assigned in STRU, the default value is 'auto', and ABACUS will recongnize the pp by itself. * test: Remove `pseudo_type` from INPUT of all integrate tests, and add them into STRU. Add two integrate tests, `101_PW_upf201_blps_pseudopots` and `101_PW_upf201_upf100_pseudopots`, which contain two elements (Mg3Al), and different types of pseudopotentials are specified for different elements. * <Feature> Add input parameters about ML_KE * <Feature> Add files about ML_KE into module_hamilt_pw/hamilt_ofdft * <Feature> Link MPN KEDF to ABACUS * <Test> Add a unittest of MPN KEDF: 902_OF_KE_MPN * <Feature> Output more detailed information of Energy in KSDFT * <Test> Update the integrate test 902_OF_KE_MPN * <Feature> In order to check the validity of MPN KEDF, calculate and output TF KEDF when running MPN KEDF. * Check the input rho in the localTest of MPN KEDF * <Feature> Add a new descriptor: r_min = min|r-R| / r0, r0 = (Omega / natom) ** (1/3). * <Fix> Fix the scaling formula of kernel. * Correct the defination of img. * Update parameters * Feature: Add a compile option ENABLE_MLKEDF to control the ML KEDF module. * Feature: Simplify the code. * Support Makefile * Refactor: Remove GlobalC::ucell. Optimize the format of input parameters of ML KEDF. * Refactor: 1. Update annotation. 2. Remove useless parameters and codes. * Doc: Update documents. * Test: Add two integrate tests: 902_OF_KE_MPN and 902_OF_KE_CPN5 * Doc: Update annotations. * Refactor: Update the CMakeLists.txt of nnof * Test: Configure compilation test. * [pre-commit.ci lite] apply automatic fixes * Replace pow with std::pow * 1. Rename potential.h (class Potential) as pauli_potential.h (class PauliPotential). 2. Replace si.gga.psp used by 902_OF_KE_CPN5 with si.lda.lps. * Feature: Provide default parameters for MPN and CPN5 KEDF. * Doc: Update the document of `of_kinetic`. * Update the file names of nnof * Make: Update Makefile, and compile documents. * Remove useless input parameters: `of_ml_nnode` and `of_ml_nlayer` * Update the integrate tests of MPN and CPN5 KEDFs * Add function `get_local_pp_energy` into ElecState to calculatet the energy contributed by local pseudopotential. * Correct the name of eion_elec to elocal_pp, since the nonlocal part is not considered. Delet the output of Ekinetic, since it only works for local pp. * Test: Fix module_elecstate/test/elecstate_energy_test.cpp * [pre-commit.ci lite] apply automatic fixes * Remove useless head file parallel_reduce.h from esolver_ks.cpp * Format ml_tools/data.cpp and ml_tools/grid.cpp * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Tests: add checks for opening data files by hsolver tests * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot * Add files via upload * Update cal_edm_tddft.cpp * Refactor: modify exx loop for relax/md * Update result.ref * Fix wrong parameters in integrate test * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * add exx when istep>0 * Update dos.py * Update esolver_sdft_pw.cpp * Update lcao_before_scf.cpp * Update Exx_LRI_interface.h * Update Exx_LRI_interface.hpp * Fix: compile error * Fix: compile error * Fix: change HSE relax/md result.ref for new framework * Fix: compile error * compatible with exx_iter_finish * Add files via upload * Update esolver_ks_lcao_tddft.h * Update esolver_ks_lcao_tddft.cpp * Fix: support negative value in parse_expression * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Fix v_delta_precalc error in DeePKS. * Fix sign problem. * Update deepks_vdpre.cpp
* Refactor: add class Cal_ldos * Test: add tests for pw ldos * fix complie bug * reduce size of LDOS.cube.ref
* update some timers * update timer * update output formats * update print_cell * add ofs in print_tau * update print_tau * update output formats * update md outputs * beging modifying the autotests * update integrate tests * update some timers * fix total force and total stress * update integrate tests * update print_band * fix print_band * update md print out information * update print_stress * update print_stress in dp, but still has problems in lj * fix dp_test.cpp * update esolver_lj * set mulliken charge accuracy from 4 to 3 * update print force and print stress * delete kv variable in hamilt_lcao * update some operators * update hamiltonian and operator * update updateHk funciton parameters * fix bug * fix bug in updateHk * update updateSk * update read atoms * update SCAN_BEGIN, now the function ignore lines starting with # * update * add SCAN_LINE_BEGIN * fix bug * fix issue * update dos output file name * update dos * update DOS, fix an output bug * update DOS calculations * output format updated * update warning message for reading charge density * fix tool_quit * fix write_dos_pw_test.cpp * update unittests * change Chinese note to English * update some formats * update some outputs * update DOS in integrated tests * update ref data * add prepare_dos in cal_dos.cpp * use prepare_dos in write_dos_lcao.cpp * update LCAO DOS codes * change DOS name * fix DOS name in SDFT * add dat after DOS and TDOS * add pdos * add cal_pdos * update ref for DOS * update cal_pdos_gamma * update timer and quit tests * fix two issues in unittests
…ing (#6104) * modify unit of output deepks *.npy from Ry to Hartree, which is consistent with default of deepks-kit * change ref in test because of unit change of deepks *.npy files * change deepks_out_labels from bool to int, which enables deepks_out_labels set as 2 * support output of atom.npy and box.npy * change the file names of deepks_*.npy and delete no-use files when deepks_out_labels=2 * change the units of npy by adding parameter unit_scale * fix : overlap martrix should not be scaled by 0.5 * fix : don't need jle.orb when deepks_out_labels=2 * add integrate test for deepks_out_labels = 2 * add doc for deepks_out_labels=2 * clang-format * seperate catch_deepks_properties.sh from catch_properties.sh * fix a bug of catch_deepks_properties.sh * Revert "change ref in test because of unit change of deepks *.npy files" This reverts commit 45e7346. * fix the bug of no has_force and has_stress in catch_deepks_properties.sh * change ref in test because of unit change of deepks *.npy files, just change the related part in result.ref
* Feature: ldos in lcao basis sets * Feature: enable multiple bias value in a scf * update unittests
* feat pexsi * fix : diag not completed * feat * feat: pexsi hsolver * CMake building implemented * Works * adapt to the new container * Turn off USE_PEXSI * Update LibRI to 553c91c * modify include files * namespace-ize * new inputs added * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Modify inputs and update to latest version (#2) * run INPUT.Default() in every process in InputParaTest (#3490) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * add blas support for FindLAPACK.cmake (#3497) * more unittest of QO: towards orbital selection (#3499) * Fix: fix bug in mulliken charge calculation (#3503) * fix phase * fix case test * Refactor: namespace Conv_Coulomb_Pot_K (#3446) * Refactor: namespace Conv_Coulomb_Pot_K * Refactor: namespace Conv_Coulomb_Pot_K --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * enable the computation of all zeros in one function call (#3449) Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * replace ios.eof() by ios.good() to avoid meeting badbit and failbit in reading STRU (#3506) * Build: add ccache to accelerate the testing process (#3509) * Build: add ccache to accelerate the testing process * Update test.yml * Update test.yml * Update test.yml * Docs: to avoid the misunderstanding in docs (#3518) * to avoid the misunderstanding in docs * Update docs/quick_start/hands_on.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: fix a missing depencency in conda build env (#3508) * Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json (#3519) Add ENABLE_RAPIDJSON option to control the output of abacus.json * Feature: add python wrapper for math sphbes (#3475) * recommit for review * add python wrapper * remove timer since performace tests add * Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493) * add precision control * correct serial version of nscf_band function * fix issue 3482 * update unit and integrated test * update document * correct unittest and make compatible with false and true * fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523) * Fix : unit test of module_xc (#3524) * Fix: omit small magnetic moments to avoid numerical instability (#3530) * update deltalambda * avoid numerical error in orbMulP * add constrain on Mi * change case reference value * Fix: fix multiple compiler warnings (#3515) * Fix: add noreturn attribute to warning_quit * Add type conversion * fix string literal * fix small number trunctuation * Fix system call returned value not checked * fix missing braket * Refactor parameter_pool.cpp and parameter_pool.h * remove duplicated return statements * Change WARNING_QUIT occurances in tests * Add warning message to help debug UT * output the default precision flag (#3496) Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> * Build: Improving CMake performance for finding LibXC and ELPA (#3478) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Docs: correct some docs about mp2 smearing method (#3533) * correct some docs about mp2 smearing method * add docs about mv method * Feature : printing band density (#3501) Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> * add some docs for PR#3501 (#3537) * Feature: enable restart charge density mixing during SCF (#3542) * add a new parameter mixing_restart * do not update rho if iter==mixing_restart * do not update rho if iter==mixing_restart-1 * reset mix and rho_mdata if iter==mixing_restart * fix SCF exit directly since drho=0 if iter=GlobalV::MIXING_RESTART * re-set_mixing in eachiterinit for PW and LCAO * enable SCF restarts in esolver_ks::RUN * add some UnitTests * add some Docs * new inputs added * Update input-main.md (#3551) Solve the format problem mentioned in issue 3543 * Build: fix compatibility issue against toolchain install (#3540) * Fix for finding LibXC and ELPA * For compatibility to previous routines * syntax fix for FindELPA.cmake * Update cmake/FindELPA.cmake Co-authored-by: Chun Cai <amoycaic@gmail.com> * Using CMake interface as default for finding LibXC * update docs * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * fix for FindLibxc: changing imcompatible if statement * update docs for installing pkg-config * Update FindLibxc.cmake * Update FindLibxc.cmake * remove previous LibXC routine in CMakeLists.txt Co-authored-by: Chun Cai <amoycaic@gmail.com> * Update easy_install.md with Makefile-built LibXC supported * Update easy_install.md to include different behavior in different version on finding ELPA * fix compatibility issue against toolchain * Change default ELPA install routine to old one --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Test: Configure performance tests for math libraries (#3511) * add performace test of sphbes functions. * fix benchmark cmake errors * add dependencies for docker * update docs * add performance tests for sphbes * add google benchmark * rewrite benchmark tests in fixtures * disable internal testing in benchmark * merge benchmark into integration test --------- Co-authored-by: StarGrys <771582678@qq.com> * Configure Makefile Compiling, fix typos * Fix Makefile Intel toolchains compile errors * Fix even more PEXSI related Makefile compiling issues * Update hsolver_pw.cpp (#3556) when use_uspp==false, overlap matrix should be E. * Fix: cuda build target (#3276) * Fix: cuda buid target * Update CMakeLists.txt --------- Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> --------- Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> * Revert "Modify inputs and update to latest version" * Update FindPEXSI.cmake to fix Comments * Fix CI errors * Fix CI Errors and Merge with Upstream * Resolve Pull Request Reviews * Fix parallel communication related issue * Fix vars in Makefile.vars, add input tests and comments for pexsi vars * Fix nspin > 1 cases * Improvement: take calculated mu as new initial guess, may slightly improve performance * Fix mistakes in the last commit * Fix: params and features - set default pexsi_temp - fix md in pexsi * fix empty lines * Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI * 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 * add timer * Feature: Double Grid method of EXX PW * Feature: Double Grid method of EXX PW Stress * Fix: Double Grid method of EXX PW Stress * Feature: add double grid variable * Feature: add double grid variable * Fis: HSE stress * Fix: HSE Stress * Fix: Timer * Fix: Timer * For non mp sampling, disable extrapolation * Modify test * Modify mp * Format * Format --------- Co-authored-by: zhangzhihao <1900017707@pku.edu.cn> Co-authored-by: zhangzh-pku <64026312+zhangzh-pku@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@outlook.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Jie Li <76780849+jieli-matrix@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: Denghui Lu <denghuilu@pku.edu.cn> Co-authored-by: YI Zeping <18586016708@163.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: jingan-181 <78459531+jingan-181@users.noreply.github.com> Co-authored-by: StarGrys <771582678@qq.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
* update some timers * update timer * update output formats * update print_cell * add ofs in print_tau * update print_tau * update output formats * update md outputs * beging modifying the autotests * update integrate tests * update some timers * fix total force and total stress * update integrate tests * update print_band * fix print_band * update md print out information * update print_stress * update print_stress in dp, but still has problems in lj * fix dp_test.cpp * update esolver_lj * set mulliken charge accuracy from 4 to 3 * update print force and print stress * delete kv variable in hamilt_lcao * update some operators * update hamiltonian and operator * update updateHk funciton parameters * fix bug * fix bug in updateHk * update updateSk * update read atoms * update SCAN_BEGIN, now the function ignore lines starting with # * update * add SCAN_LINE_BEGIN * fix bug * fix issue * update dos output file name * update dos * update DOS, fix an output bug * update DOS calculations * output format updated * update warning message for reading charge density * fix tool_quit * fix write_dos_pw_test.cpp * update unittests * change Chinese note to English * update some formats * update some outputs * update DOS in integrated tests * update ref data * add prepare_dos in cal_dos.cpp * use prepare_dos in write_dos_lcao.cpp * update LCAO DOS codes * change DOS name * fix DOS name in SDFT * add dat after DOS and TDOS * add pdos * add cal_pdos * update ref for DOS * update cal_pdos_gamma * update timer and quit tests * update pdos multik * fix two issues in unittests * update text in CMakeLists.txt * update dos lcao * update cal_pdos * update dos files * update cal_pdos * move cal_pdos to LCAO codes --------- Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
* fix two typos in manual * update output information * fix auto tests * fix typos and unittests
* move cal_tau to esolver_ks.cpp * Fix: Fix the compile error with CUDA * Fix the compile error agian
* Fix: Enhance the computational stability of tau_vw. * Test: Update 919_OF_out_elf * I don't know why 204_NO_KP_NC failed, so modify the annotation to restart the test.
* Fix: update weight in ldos * Test: update LDOS.cube.ref
…ariable and default results of 204_NO_KP_NC example, reconstruct esolver by adding a new file pw_setup.cpp in esolver (#6145) * fix two typos in manual * update output information * fix auto tests * fix typos and unittests * delete dos_nao, use write_dos_lcao directly * update dos codes * add warning_quit in pw basis for PDOS calculations, add doscs for ploting Fermi surface in LCAO basis, add Fermi surface plot function in PW basis when out_dos=3 * add fermi surface plot in pw dos * fix unittest of write_dos_pw * change magnetiation (a name that is too long) to mag * update header files * update md tests * update cmake, remove -Wno-tautological-constant-compare, which seems useless * update mag, it influences a lot of codes... * update mag * update mpi.h * update 204_NO_KP_NC, change scf_thr to 1.0e-7 * output format refactor * update output format * update esolver_ks_pw * fix magnetization esolver * update some formats * found a pw_setup file in esolver * add rho_mix, this belongs to esolver_ks * fix magnetization in DeePKS * update rho_restart.cpp * update rho_restart.cpp * fix json * fix define MPI in ri benchmark * update MPI in ri_benchmark_test.cpp
…ime to test these tests) to accelerate CICD efficiency (#6152)
* Feature: add out_mat_ds to print <phi|dphi> matrix * Fix: decrease the memory of reference files --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
* delete some useless integrate tests (in my opinions, we are wasting time to test these tests) to accelerate CICD efficiency * update get_wf for gamma_only, rename the output files name * change get_wf integreat tests to spin=2 case for multi-k algorithm in LCA * update get_wf_lcao outputs * update CASES_CPU.txt * update 212 and 312 integreate tests about get_wf, refactor the output formats of get_wf * update catch_properties * delete useless sum_xxx codes in integrate/tools * update clean.sh * update integrate tests * change back general_info * update get_pchg and get_wf * fix get_wf_lcao
* update integrate tests of rt-TDDFT * delete a useless gauss test in rt-TDDFT, which has been coverged by current test * update Autotest.sh, delete useless screen output information * refactor some output information * update Autotest.sh
* first use of the fft * fix the cuda test * add gtest * change the test * change recip_to_real func * set C2C * set C2C and C2R * set C2C and C2R * add pw_basis_k C2C * add CmakeLists.txt * remove compile * add the define * add delete * modify the include file * add change for the POOL_WORLD * format document * add the mpi_flag_ * fix bug in the mpi set * modify the mpi_flag_ as flase * set pw_test * Revert "set pw_test" This reverts commit 85785a1. * revert setup * add comment * update offset * reset the for * change the mpi_flag * change the compile error * sperate two lines * add change * use template instead of change * remove tem file --------- Co-authored-by: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
* update integrate tests of rt-TDDFT * delete a useless gauss test in rt-TDDFT, which has been coverged by current test * update Autotest.sh, delete useless screen output information * refactor some output information * update Autotest.sh * delete some charge mixing tests in LCAO * delete smearing tests in NO * change some names * update tests * delete useless RDMFT tests * delete Bravis lattice tests in NO
* Add Finalize function in WARNING QUIT * Fix compilation error * Nooo I haven't been writing codes for a long timeeeeee * Remove dependency test * Confirm removal * Remove useless Dependency
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
20 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Keep refactoring the integrate tests.