update to the newest version 2025-04-29 #345
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…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 <[email protected]> Co-authored-by: Qianrui <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: maki49 <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
…bal dependence. (#5824)
* modify bcast ucell and add func for ucell * delete bcast_ucell2 * modify bcast name * add unit test for the bcast * add exx for compile * modify back atom_tau * add bcast atom pseudo * fix bug in the bcast * change string* to vector<string> * fix bug in the file * [pre-commit.ci lite] apply automatic fixes * fix bug in compile * [pre-commit.ci lite] apply automatic fixes * fix compile bug in deepks test * [pre-commit.ci lite] apply automatic fixes * fix bug in ucell test --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* use psi_initializer * fix compile * same results of random init * make atomic initialized results right * finish refactor * fix compile * fix compile * fix UTs * update results * update results * update GPU results * update * refactor pw * change 108_PW_RE_PINT_RKS results * update results * remove openmp for random generate * update * remove psi_initializer in Doc * remove omp2 * fix compile
…5828) * modify cheack_tau * change the cheak_tau * modify the read_atom_species * upadte the file * fix unittest bug * add objs * modify the atom_label and atom_mass * modify compile bug * modify the reszie of the atom_mass * fix compile bug * [pre-commit.ci lite] apply automatic fixes * Revert "fix compile bug" This reverts commit 9a51ca3. * Revert "modify the reszie of the atom_mass" This reverts commit f9cc2b9. * update the resize * fix unitest bug * change the compile bug --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
…5833) * initial commit * Fix compiling error * Fix trans comparison bug
* rename parameters * core change: support occ-occ and virt-virt * rename the function * rename the files
* fix: memory leak when precision=single * change op * fix wrong logic of atomic+random
…eePKS. (#5835) * Remove global dependence of cal_gevdm and rearrange the calling order for simplifying. * Move some checks from FORCE_STRESS to LCAO_Deepks_interface. * Remove the global dependence of cal_e_delta_band. * Move cal_gedm to deepks_basic.cpp * Remove the global dependence of functions related to pdm in DeePKS. * Revert "Remove the global dependence of functions related to pdm in DeePKS." This reverts commit 7a97a95. * Remove global dependence of pdm related functions in DeePKS. * Fix the compile bug of DeePKS UT test. * Remove the global dependence of functions related to phialpha in DeePKS. * Simplify some function for LCAO_deepks_io. * Update FORCE_STRESS.cpp * [pre-commit.ci lite] apply automatic fixes * Update esolver_ks_lcao.cpp * Update LCAO_deepks_interface.cpp --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
… update related codes and docs (#6211) * Replace param bands_to_print with out_pchg and update docs * Fix get_wf typo in docs
…on (#6130) * add unit test * add intergrate test * fix process * modify jd * update bug * set fftw float * add the float BPCG * add float test * fix compile bug * fix error * fix the compile test * add * remove the test file * change the file * revert bug * set the float type * reset the FFT_MEASURE * update unittest * change readme * update threashold * use the test file * fix unresonable comments * update eslover before all runners * fix compile bug * fix bug * update README * change chebyshev MPI part * add new test * delete old test * remove old tests * add change * update tick * add back marco * update change --------- Co-authored-by: Mohan Chen <[email protected]>
…endent (#6218) * Make tests in module_io independent * Modify test.yml * Add some missing tests for module_base * Make tests in module_hsolver independent * Modify test.yml * Make tests in module_cell indenpendent * Modify test.yml * Remove some integrated test from Unit test part
…ane Wave basis set (#6217) * Feature: Support cube format real-space wave function output for Plane Wave basis set * Keep out_wfc_r temporarily * Remove out_wfc_r from PW code * Remove out_wfc_r from LCAO code * Add out_wfc_re_im integrate test for LCAO * Remove the remaining out_wfc_r from ABACUS repo * Add integration tests for PW get_wf and get_pchg and some bug fixes * Remove sum_cube.exe from repo
…ve basis set (#6223) * update the readin wave function information * remove the extra write_wfc_pw in esolver_ks_pw * let GPU OW test passes * update the output formats of pw wave functions * update pw readin wf, found 2 places that read in wave functions, need to be refactored in near future * update 055 example * update doc * update input files and fix compilation error * update input-main.md * update 090 example * update 090 example * update some tests in 01 * update CASES * update file names in 08_EXX example * I found read_wfc_lcao code and the corresponding tests are useless * update test.yml * update read_wf2rho_pw function and tests * rewrite the input variables for write_wfc_pw * update read_wfc_pw * remove ofs_running info * fix read_wf2rho_pw_test.cpp * fix bug * update read_input_ptest.cpp test * add back wfs1k1_pw.dat * update 055_PW_OW result.ref
…lan. (#6225) * delete USE_PAW code * delete use_paw * update * remove ENABLE_PAW * update
* Add tests in subdirectories * Add tests in module_io, module_cell and module_hsolver's subdirectories
* add change * add comment * fix resource handler * add RALL * update make unique * rename FFT guard * change compute mode * change compute mode * fix compute bug * add the nullpter * add barce * update compile bug --------- Co-authored-by: Critsium-xy <[email protected]> Co-authored-by: Mohan Chen <[email protected]>
…automatically initialized the density) (#6194) * Fix: if restart but can't find Hexx files, warning and restart from the non-exx loop * Fix : InputParaTest was aborted due to EXPECT_EXIT being incompatible with MPI. Replace the EXPECT_EXIT with try-catch. * Fix: error related to MPI in InputParaTest * Fix : store and recover check_mode to prevent problems when multiple unittests need to be run continuously * comment out the input_test_para_4
* fix a bug, when out_chg becomes 2, the read in function fails * update out_dm and out_dm1 parameters and documents * update io_dmk unittests * update autotests for out_dm and out_dm1 * update reference data * update 04_NO_KP_GTH
* add parameter of deepks_band_range * upload deepks_bandgap for 2\3\4 * Update read_atoms.cpp * Update LCAO_deepks_interface.cpp * Update read_input_item_deepks.cpp * Update input_parameter.h * Update LCAO_deepks_interface.cpp * add tests for deepks bandgap * update input --------- Co-authored-by: Erjie Wu <[email protected]>
* fix a bug, when out_chg becomes 2, the read in function fails * update out_dm and out_dm1 parameters and documents * update io_dmk unittests * update autotests for out_dm and out_dm1 * update reference data * update 04_NO_KP_GTH * update out_pot command * update ref pot
…arse matrix generation (#6233) * Fix MPI_ERR_TRUNCATE error * Add MPI compilation macro * Temp debug info print * Move sync operation into get_R_range
…e checks. (#6241) * Add value check for deepks_bandgap_range. * Simplify code for deepks_bandgap labels. * Combine deepks_bandgap=1&3. * Correct a mistake in doc.
* Refactor: Standardize OFDFT screen output to match KSDFT format * Fix: Fix the compile error
…W basis when `kpar > 1` (#6242) * Fix if_separate_k description in the doc * Use nkstot instead of nks when kpar > 1 * Fix doc: set_wf -> get_wf * Fix kpar nks -> nkstot * Fix write_cube and pgrid reduce logic * Delete cout and nks -> nkstot for out_wfc_re_im * Add parameter reduce_all_pool to control reduce behavior * Delete useless parameters in get_pchg_pw * Fix incorrect pchg when if_separate_k is false due to lack of reduce across diff pools * Add integrate test 113_PW_get_pchg_kpar * Add integrate test 114_PW_get_pchg_sepk * Add integrate test 115_PW_get_wf_kpar * Add MPI compilation macros * Update 115_PW_get_wf_kpar to avoid random behavior in CI/CD test * Change param of test 115_PW_get_wf_kpar
…ensities (#6254) * add notes for the modified output file names, specify the names in the 3.10-LTS version * update the CHG file names in input-main.md and change the output file names of charge density * add explanations for taus1.cube, etc. * change the file names for 203_PW_OK example * update read in charge density codes and tests * fix example 050_PW_CHG_mismatch * update the file names of charge densities * update CHG files in support directories * fix file names in rho_io_test.cpp * update 203_PW_OK * update result.ref in 23_NO_KP_OK
* fix bug and update code format in exx * Fix bug in Exx_LRI_Interface. Change && to || * update exx in ESolver_KS_LCAO and FORCE_STRESS * update runtime check in Exx_LRI_Interface * move exx_lri_double from ESolver_KS_LCAO to Exx_LRI_Interface --------- Conflicts: source/module_ri/Exx_LRI_interface.hpp Co-authored-by: linpz <[email protected]>
* add check and update code format in exx (#6244) * fix bug and update code format in exx * Fix bug in Exx_LRI_Interface. Change && to || * update exx in ESolver_KS_LCAO and FORCE_STRESS * update runtime check in Exx_LRI_Interface * move exx_lri_double from ESolver_KS_LCAO to Exx_LRI_Interface --------- Co-authored-by: linpz <[email protected]> Conflicts: source/module_ri/Exx_LRI_interface.hpp * refactor RI_Util::get_ccp_parameter() --------- Co-authored-by: linpz <[email protected]>
… "out_band" (open files eigs1.txt and eigs2.txt). In the 'after_all_runners" subroutine in SDFT, use after_all_runners from ESolver_KS (#6257) * add notes for the modified output file names, specify the names in the 3.10-LTS version * update the CHG file names in input-main.md and change the output file names of charge density * add explanations for taus1.cube, etc. * change the file names for 203_PW_OK example * update read in charge density codes and tests * fix example 050_PW_CHG_mismatch * update the file names of charge densities * update CHG files in support directories * fix file names in rho_io_test.cpp * update 203_PW_OK * update result.ref in 23_NO_KP_OK * delete redundant print_eigenvalues in elecstate_print.cpp, change the file name istate.info to eig.txt * update information about writing eigenvalues, enable SDFT to write out eigenvalues if applicable * output input and output documents * update the reading wave functions according to eig.txt instead of the old istate.info * update write_istate_info.cpp * fix write_istate_info test * update the test read_wf2rho_pw_test.cpp * change the name of reference data eigs1.txt.ref
* 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 * 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 * Feature: nspin == 2 scf * Fix: nspin == 2 scf * Docs: EXX PW Docs * Feature: EXX PW for nspin=2 --------- 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 * 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 * Feature: nspin == 2 scf * Fix: nspin == 2 scf * Docs: EXX PW Docs * Feature: EXX PW for nspin=2 * Docs: EXX PW Docs * Docs: EXX PW Docs * Docs: EXX PW Docs, minor fixes --------- 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]>
* Feature: implement k continuity initialization strategy & kernel optimization in davidson-subspcae algorithm - add k continuity initialization strategy in planewave basis - implement heterogenous computation branching between CPU and DCU - implement optimized eigenvalue operations for GPU & DCU - implement optimized preconditioner for GPU & DCU - implement optimized normalization op for GPU & DCU * add tests & docs * fix brace error
… modify the filenames of H(R), S(R), T(R), and Vxc (#6262) * begin changing the output file names of out_mat_hs * update output vxc an output tk * Fix example 006_NO_GO_OH in 02_NAO_Gamma * fix a bug * fix 17_NO_KP_OH example in 03_NAO_multik * partly update the 19_NO_KP_OH_nscf exxample and related codes * partly update 20_NO_KP_OHS_S4 * fix the example 20_NO_KP_OHS_S4 * print out the information for H(R), S(R), H(k) and S(k) * update 08_EXX examples * update output filenames related to dH, dS, rR * update documents
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update to the newest version 2025-04-29