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* output symmetry information for RPA and GW * .dat -> .txt
…nd ionic forces in RT-TDDFT (Useful information for fixed-bug version of rt-TDDFT) (deepmodeling#6441) * Refactor Matrix3 class print to align neatly * Refactor header files * Fix a serious bug that efield is wrong when lattice is not cubic * Remove HHG type electric field from code and docs * Rewrite docs related to RT-TDDFT completely * Further explain out_efield * Refactor output of td_print_eij
* update LibRPA output for `stur_out` * fix: parallel bug in RPA add communication for Cs to reduce same [I][J][R] index in different processes * add #include <cstdint> for uint64_t * fix: set coulomb_param for rpa --------- Co-authored-by: Fisherd99 <[email protected]>
Bumps [actions/checkout](https://github.com/actions/checkout) from 4 to 5. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](actions/checkout@v4...v5) --- updated-dependencies: - dependency-name: actions/checkout dependency-version: '5' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* refactor cal_force_ew for brevity * refactor cal_force_loc * add cuda version of cal_force_ew
…ling#6456) Bumps [actions/upload-pages-artifact](https://github.com/actions/upload-pages-artifact) from 3 to 4. - [Release notes](https://github.com/actions/upload-pages-artifact/releases) - [Commits](actions/upload-pages-artifact@v3...v4) --- updated-dependencies: - dependency-name: actions/upload-pages-artifact dependency-version: '4' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* refactor cal_force_ew for brevity * add cuda version of cal_force_ew * optimize cuda version of cal_force_cc * a small fix * fix bug and do little optimization
* Fix a bug caused by libtorch>=2.6.0. * Update docs.
… (Useful information to know how to use different GPUs to diagonalize matrices from different k points) (deepmodeling#6464) * Improve the algorithm for solving eigenvalues using cusolver * add non-mpi version * modify some comments * improve the efficiency for npro ==1 case * fix compilation error
* Fix pyabacus conflict caused by using same name for member variable and member function. * Add support for reading NUMERICAL_DESCRIPTOR from STRU in pyabacus. * Add value check for TwoCenterIntegrator. * Update pyabacus test.
* update SIAB codes * add README.md in tools * update SIAB package --------- Co-authored-by: Liang Sun <[email protected]>
* Fix numerical error in DeePKS vdrpre. * Add a notice for deepks_v_delta.
…NPUT (SIAB refactor 1/3) (deepmodeling#6475) * Refactor: remove the INPUTw input script and transfer parameters to INPUT * update docs and remove the parameter wannier_card * update makefiles * totally remove the wannier_card
* Feature: Support ML EXX for training script. * Update the interface to libnpy
* add output information about device count * modify the output format * add non-mpi version * fix compilation error
…files of base and target functionals (deepmodeling#6483) * add parameter deepks_out_base, when it is not "none", use a new esolver type "Esolver_DoubleXC" * Modify Esolver_DoubleXC to calculate ebase,hbase,obase of output charge density (not charge density after charge mixing). Force to use deepks_out_freq_elec along with deepks_out_base * some output info which helps when debuging * output files of deepks base; add some annotation for output * fix bug of force output related to gevdm when deepks_scf = false but deepks_out_labels = 1 * fix the bug of gamma only related to smatrix_k, add some annotations * update annotation * add conditions for p_hamit->refresh * output force and stress base also in DeePKS_Labels_Elec * revert changes to INPUT in test * modify test for deepks_out_base * Revert "some output info which helps when debuging" to delete output information This reverts commit 73c3d6d. * remove some output info for debugging in esolver_double_xc * add some anotation for out_mat_hs used along with deepks_out_base * add esolver_double_xc in Makefile.Objects * Add deepks_out_base to input-main.md Added documentation for deepks_out_base parameter. * add ifdef for __MLALGO in esolver_double_xc, in case of not compiling with MLALGO * Update doc for deepks_out_base
* update SIAB codes * add README.md in tools * update SIAB package * small fix for the file * add geometry index for outputting density matrix in k space * update output of dmk * fix bug in io_dmk_test * update output context of dmk * rename io_dmk to write_dmk * update dmr and dmk parameters, add precision control of the two parameters * update sparse matrix format * update write_dmk * update write dmk * update documents for out_dmk * fix bug about dmk and dmr * update input-main.md * fix a bug in out_mat_hs and out_chg that cannot read notes * fix bug when reading the second parameter of dmk, dmr, out_chg, out_mat_hs, out_mat_tk, out_mat_l * update tests of input parameters * update out_chg command * fix exx error due to nrxx>0 * fix bug * update makefile * update assert of nrxx, which can be 0 in some cases
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
…ing#6494) * Move hardware initializer out from esolver * Remove useless codes * Remove finalize code out
…ing#6495) * Feature: support NVTX profiling via timer_enable_nvtx flag Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Add timer_enable_nvtx section in markdown Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests. Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
…on to GPU, and reducing memory transfers (deepmodeling#6493) * Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels. Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: use warp reduce instead of shared memory for better efficiency Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix compilation error Signed-off-by：Tianxiang Wang<[email protected]>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
* Update update_cell.cpp to avoid numerical precision error issues. * Update version to v3.9.0.17 * Update version to 3.9.0.17 Ready to release v3.9.0.17. * Update version to 3.9.0.17 Ready to release v3.9.0.17. * Update version to 3.9.0.17 Ready to release v3.9.0.17. * Update version to 3.9.0.17 Ready to release v3.9.0.17. * Update version to 3.9.0.17 Ready to release v3.9.0.17. * Add include for elecstate_lcao in edm.cpp
…g#6637) * Standardize the declarations of BLAS functions in blas_connector_vector * standardize the declarations of LAPACK functions * add some comments * fix some error * Restore the mistakenly removed const
* Fix: remove rwork from ssyevx function declaration * Fix: remove rwork parameter from heevx function call --------- Co-authored-by: Kai Luo <[email protected]>
* 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 * Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density * Fix: make files in consistent with upstream * 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 * Refactor * Refactor * Refactor * Refactor * Refactor * Refactor: fix unit test * Refactor: fix unit test * Refactor: fix unit test * Refactor: fix unit test * Bump version v3.9.0.7 * Refactor: Remove set kvec funcs in `K_Vectors` * Refactor: Remove final_scf * Refactor: Fix kvecc2d/d2c * Fix: Tests * Fix: Tests * Fix: Tests * Fix: Tests * Refactor: Final? * Fix * Fix * Fix * Fix * GPU EXX PW Support * Fix: Compile Error on CUDA > 12.9 * Fix: Compile Error on CUDA > 12.9 * NVTX3 * F***ing new version * Feature: Support linear combination of coulomb_param for EXX PW * Fix: Fix compile issue * F***ing new version * F***ing new version * F***ing new version * Uploading hybrid gauge tddft (deepmodeling#6369) * hybrid gague * update tests * update * update * update * update * update unit test * fix tests * update tests * fix read_wfc * fix catch_properties.sh * fix restart * update gpu test * update tests * fix * fix input_conv * Improve md calculation stress output in running log (deepmodeling#6366) * Improve md calculation stress output in running log * Module_IO Unittest modify * ModuleMD Unittests modify * modify code comment in fire_test.cpp * maintain setprecision(8) for md stress output * Refactor: Remove redundant Input_para from ESolver Class (deepmodeling#6370) * Refactor: Replace PARAM.inp with inp in ESolver classes for consistency * Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency * Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method * Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method" This reverts commit b1bd0fd. * Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency" This reverts commit f4f81e3. * Fix: Fix memory leak introduced by new gint module (deepmodeling#6375) * fix memory leak * delete copy assignment * refactor Exx_Opt_Orb (deepmodeling#6378) Co-authored-by: linpz <[email protected]> * Add use sw and fix Floating point exception (deepmodeling#6372) * remove float error in sunway * fix ig=0 * add the sw * change the make_dir * unify the gg use * fix compile bug * add init * temporarily remove the sunway define * add the pesduo * fix compile bug * fix bug in the betar * modify the test * Update the output formats of rt-TDDFT (deepmodeling#6381) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * [Refactor] Rename grid to module_grid and genelpa to module_genelpa (deepmodeling#6386) * Rename grid to module_grid * Rename genelpa to module_genelpa * Fix cmake * Update the outputs of geometry relaxation (deepmodeling#6387) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * update output information * remove some global variables in relax_driver * update outputs * update relaxation outputs * update relaxation output messages * update tests of print info * fix a test * fix cg outputs * udpate cg test * update relax tests * update LCAO output stress format * change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations * fix tests for unitcells * update cell * Feature: support the output of matrix representation of symm_ops (deepmodeling#6390) * Feature: support output the matrix representation of symmetry operation * Feature: support the output of matrix representation of symm_ops * update the document * Feature: Output real space wavefunction and partial charge density when `device=gpu` (deepmodeling#6391) * Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im * GPU integrate test is functional again * Optimize RT-TDDFT dipole output (deepmodeling#6393) * Perf: support GPU version of cal_force_cc with LCAO basis (deepmodeling#6392) * support GPU version of cal_force_cc with LCAO basis * fix a bug * [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (deepmodeling#6388) * Move module_lr to source_lcao * Fix test build * Move blas_connector to module_external * Fix header use * Fix internal header use * A fierce battle with Makefile😡 * Move blacs_connector.h to module_external * Move lapack_connector.h and lapack_wrapper.h to module_external * Fix header usage * Move scalapack_connector.h to module_external * Fix a bug for the output information after relaxation (deepmodeling#6395) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * update output information * remove some global variables in relax_driver * update outputs * update relaxation outputs * update relaxation output messages * update tests of print info * fix a test * fix cg outputs * udpate cg test * update relax tests * update LCAO output stress format * change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations * fix tests for unitcells * update cell * update some function names, update output A to Angstrom * change eV/A to eV/Angstrom * bump version to 3.9.0.10 (deepmodeling#6397) Co-authored-by: Liang Sun <[email protected]> * Fix: fix exx_gamma_extrapolation error in MPI * Fix: fix exx_gamma_extrapolation error in MPI * Update lapack.cu * Refactor: Use LAPACK interfaces from ATen * Fix: Integrate test * Fix: implement devinfo for potrf * Fix: MPI and Makefile * Fix: get_potential * Fix: ace * Refactor * Refactor * Refactor * Refactor * Refactor * Fix: conv * Revert "Fix: conv" This reverts commit d2da506. * Fix: conv * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Refactor * Refactor * Refactor * Refactor * Refactor * Mod * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * EXX KPAR WORKS * EXX KPAR WORKS Alternative * Fix GPU, but so ugly... * Undo cuda aware mpi * Undo cuda aware mpi * Revert "Undo cuda aware mpi" This reverts commit a8d71b2. * EXX KPAR WORKS on NSPIN=2 * Fix without MPI * Fix header --------- Co-authored-by: Mohan Chen <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: lanshuyue <[email protected]> Co-authored-by: Liang Sun <[email protected]> Co-authored-by: dzzz2001 <[email protected]> Co-authored-by: linpeize <[email protected]> Co-authored-by: linpz <[email protected]> Co-authored-by: liiutao <[email protected]> Co-authored-by: Mohan Chen <[email protected]> Co-authored-by: Critsium <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Taoni Bao <[email protected]> Co-authored-by: Chen Nuo <[email protected]>
…earch_radius in neighboring search tasks carried in `out_mat_l` (deepmodeling#6653) * Fix: adjust neighbor search loop condition in AngularMomentumCalculator * Fix: adjust search_radius handling and improve neighbor search in AngularMomentumCalculator
…ing#6650) * 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 * Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density * Fix: make files in consistent with upstream * 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 * Refactor * Refactor * Refactor * Refactor * Refactor * Refactor: fix unit test * Refactor: fix unit test * Refactor: fix unit test * Refactor: fix unit test * Bump version v3.9.0.7 * Refactor: Remove set kvec funcs in `K_Vectors` * Refactor: Remove final_scf * Refactor: Fix kvecc2d/d2c * Fix: Tests * Fix: Tests * Fix: Tests * Fix: Tests * Refactor: Final? * Fix * Fix * Fix * Fix * GPU EXX PW Support * Fix: Compile Error on CUDA > 12.9 * Fix: Compile Error on CUDA > 12.9 * NVTX3 * F***ing new version * Feature: Support linear combination of coulomb_param for EXX PW * Fix: Fix compile issue * F***ing new version * F***ing new version * F***ing new version * Uploading hybrid gauge tddft (deepmodeling#6369) * hybrid gague * update tests * update * update * update * update * update unit test * fix tests * update tests * fix read_wfc * fix catch_properties.sh * fix restart * update gpu test * update tests * fix * fix input_conv * Improve md calculation stress output in running log (deepmodeling#6366) * Improve md calculation stress output in running log * Module_IO Unittest modify * ModuleMD Unittests modify * modify code comment in fire_test.cpp * maintain setprecision(8) for md stress output * Refactor: Remove redundant Input_para from ESolver Class (deepmodeling#6370) * Refactor: Replace PARAM.inp with inp in ESolver classes for consistency * Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency * Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method * Revert "Refactor: Use PARAM.inp.scf_ene_thr in ESolver_KS_LCAO iter_finish method" This reverts commit b1bd0fd. * Revert "Refactor: Replace local input parameters with PARAM.inp in ESolver classes for consistency" This reverts commit f4f81e3. * Fix: Fix memory leak introduced by new gint module (deepmodeling#6375) * fix memory leak * delete copy assignment * refactor Exx_Opt_Orb (deepmodeling#6378) Co-authored-by: linpz <[email protected]> * Add use sw and fix Floating point exception (deepmodeling#6372) * remove float error in sunway * fix ig=0 * add the sw * change the make_dir * unify the gg use * fix compile bug * add init * temporarily remove the sunway define * add the pesduo * fix compile bug * fix bug in the betar * modify the test * Update the output formats of rt-TDDFT (deepmodeling#6381) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * [Refactor] Rename grid to module_grid and genelpa to module_genelpa (deepmodeling#6386) * Rename grid to module_grid * Rename genelpa to module_genelpa * Fix cmake * Update the outputs of geometry relaxation (deepmodeling#6387) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * update output information * remove some global variables in relax_driver * update outputs * update relaxation outputs * update relaxation output messages * update tests of print info * fix a test * fix cg outputs * udpate cg test * update relax tests * update LCAO output stress format * change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations * fix tests for unitcells * update cell * Feature: support the output of matrix representation of symm_ops (deepmodeling#6390) * Feature: support output the matrix representation of symmetry operation * Feature: support the output of matrix representation of symm_ops * update the document * Feature: Output real space wavefunction and partial charge density when `device=gpu` (deepmodeling#6391) * Fix GPU output of out_pchg and out_wfc_norm, out_wfc_re_im * GPU integrate test is functional again * Optimize RT-TDDFT dipole output (deepmodeling#6393) * Perf: support GPU version of cal_force_cc with LCAO basis (deepmodeling#6392) * support GPU version of cal_force_cc with LCAO basis * fix a bug * [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base (deepmodeling#6388) * Move module_lr to source_lcao * Fix test build * Move blas_connector to module_external * Fix header use * Fix internal header use * A fierce battle with Makefile😡 * Move blacs_connector.h to module_external * Move lapack_connector.h and lapack_wrapper.h to module_external * Fix header usage * Move scalapack_connector.h to module_external * Fix a bug for the output information after relaxation (deepmodeling#6395) * update the output formats of rt-TDDFT * update the output formats of rt-TDDFT * fix a bug * update initialized velocities * found some output information is still lacking in MD module * update output information * remove some global variables in relax_driver * update outputs * update relaxation outputs * update relaxation output messages * update tests of print info * fix a test * fix cg outputs * udpate cg test * update relax tests * update LCAO output stress format * change update_cell.cpp algorithm, when the ion move is larger than the cell length, it is fine to proceed the relaxation calculations * fix tests for unitcells * update cell * update some function names, update output A to Angstrom * change eV/A to eV/Angstrom * bump version to 3.9.0.10 (deepmodeling#6397) Co-authored-by: Liang Sun <[email protected]> * Fix: fix exx_gamma_extrapolation error in MPI * Fix: fix exx_gamma_extrapolation error in MPI * Update lapack.cu * Refactor: Use LAPACK interfaces from ATen * Fix: Integrate test * Fix: implement devinfo for potrf * Fix: MPI and Makefile * Fix: get_potential * Fix: ace * Refactor * Refactor * Refactor * Refactor * Refactor * Fix: conv * Revert "Fix: conv" This reverts commit d2da506. * Fix: conv * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Fix: conv hard code thr for now * Refactor * Refactor * Refactor * Refactor * Refactor * Mod * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * Begin EXX KPAR * EXX KPAR WORKS * EXX KPAR WORKS Alternative * Fix GPU, but so ugly... * Undo cuda aware mpi * Undo cuda aware mpi * Revert "Undo cuda aware mpi" This reverts commit a8d71b2. * EXX KPAR WORKS on NSPIN=2 * Fix without MPI * Fix header * Separate ecut for exx pw * Documents related * Documents related --------- Co-authored-by: Mohan Chen <[email protected]> Co-authored-by: wqzhou <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: lanshuyue <[email protected]> Co-authored-by: Liang Sun <[email protected]> Co-authored-by: dzzz2001 <[email protected]> Co-authored-by: linpeize <[email protected]> Co-authored-by: linpz <[email protected]> Co-authored-by: liiutao <[email protected]> Co-authored-by: Mohan Chen <[email protected]> Co-authored-by: Critsium <[email protected]> Co-authored-by: kirk0830 <[email protected]> Co-authored-by: Taoni Bao <[email protected]> Co-authored-by: Chen Nuo <[email protected]>
* Remove redundant includes in RT-TDDFT * Refactor store_h_s_psi * Refactor Hk and Sk with Tensor * Refactor MPI utility functions * Refactor gather and distribute Psi function * Modify the output suffix of some text files from .dat to .txt * Change dipole file name from SPIN*_DIPOLE to dipole_s*.txt * Move the output functions in after_scf to ctrl_output_td * Only calculate EDM in RT-TDDFT when the electronic step ends * Fix MPI bug * Fix LCAO macro bug
* Simplify functions in sparse_format. * Add template support for output HSR.
…ing#6673) * Fix a bug. * Move deepks_projdm.dat out from OUT.autotest/. * Add a input shape check for DeePKS model.
* add update_pot in source_estate * split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter * fix bugs * update * update esolver_ks * small updates * small bug fixed * update E_bandgap to E_gap(k) * delete rho_restart file * change setup_parameters to print_parameters * move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft * update esolver, small things * delete some old_gint codes in esolver * fix bugs, update outputs * fix bug in tests * change efermi to Efermi in fp_energy.h * fix bugs * fix exd and exc in ctrl_runner_lcao * fix cmake * fix bug * delete lcao_after_scf and lcao_before_scf * modify codes including read_wfc_nao to delete pelec, add setup_psi_lcao codes * fix bugs * delete grid integral in FORCE_STRESS * move read psi to esolver, not in psi * fix system bug * fix bug in read_wfc_nao.h * change PARAM.inp to inp * fix bugs * delete omega in pelec, remove some deepks codes to setup_deepks.cpp * remove exx redundant parameters in Hamilt_LCAO * Fix circular dependencies of header files. * fix bugs in MLALGO * refactor exx lcao * add rho_tau_lcao files * fix bug in setup_deepks * move rho_tau_lcao to source_lcao * remove old psiToRho function in elecstate_lcao and replace with new rho_tau_lcao * update estate * fix bug in ELF * fix bug * move DM outside of pelec * deal with init_dm functions * remove pelec in dftu, replace with dmk_d(ouble) and dmk_c(omplex) * fix cal_ldos with DM * update delta_spin * update delta spin run_lambda_loop * the big issue to remove dm may be caused by cal_mw_from_lambda * remove some DM * keep updating DM * refactor some DM in double_xc * now all functions can be compiled * fix it * update again * add and compile setup_dm * update fix bugs * simplify dm * one more fix * now I can compile the code * fix some bugs in EXX version * fix FORCE_STRESS * fix 2 * fix 3 * fix 4 * fix 5 * improve esolver_ks_lcao * improve again * comment out psi2rho in init_dm * clean esolver_ks_lcao * update structure_factor * update sf * update * fix sf * fix * fix structure factor
…er. (deepmodeling#6677) * Fix: Resolve the compilation error in the Intel oneAPI 2025.3 container. * Fix: Turn off pexsi * Update Dockerfile for abacus-develop configuration * Update Dockerfile.intel * Fix: Update CMakeLists.txt * Fix: Update Dockerfile.intel and FindMKL.cmake * Disable SYCL compiler detection for MKL * Turn of MKL_SYCL_DISTRIBUTED_DFT * Test: Turn off DMKL_SYCL and DMKL_SYCL_DISTRIBUTED_DFT * Update Dockerfile.intel * Remove intel-oneapi-mkl-devel-sycl from Dockerfile Removed intel-oneapi-mkl-devel-sycl from installation. * Update Intel oneAPI MKL installation and cleanup * Remove SYCL distributed DFT option from MKL settings Removed the option to disable SYCL distributed DFT in MKL settings. * Since libmkl_sycl_distributed_dft.so can be correctly found, we try to turn on SYCL * Update Dockerfile.intel to remove MKL_SYCL options Removed MKL_SYCL and MKL_SYCL_DISTRIBUTED_DFT options from cmake command. * Recover devcontainer.yml, and comment out `find_package(MKL NO_MODULE)` in FindMKL.cmake. * Recover devcontainer.yml --------- Co-authored-by: Levi Zhou <[email protected]>
…calapackConnector and BlasConnector interfaces (deepmodeling#6687)
* Add blas_copy * Add blas_nrm2 * Fix blas_nrm2 unittest * Fix scnrm2_ return type * Sort and classify lapack routines * Add geqrf * add geqrf lapack C interface * geqrf_inplace with tests * Comment test auxiliary code to be used later * Add the description of cusolver_utils.h, temporarily disabled * Update heevd interface to add lda * Update lapack_test to new interface --------- Co-authored-by: Mohan Chen <[email protected]>
* add update_pot in source_estate * split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter * fix bugs * update * update esolver_ks * small updates * small bug fixed * update E_bandgap to E_gap(k) * delete rho_restart file * change setup_parameters to print_parameters * move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft * update esolver, small things * delete some old_gint codes in esolver * fix bugs, update outputs * fix bug in tests * change efermi to Efermi in fp_energy.h * fix bugs * fix exd and exc in ctrl_runner_lcao * fix cmake * fix bug * delete lcao_after_scf and lcao_before_scf * modify codes including read_wfc_nao to delete pelec, add setup_psi_lcao codes * fix bugs * delete grid integral in FORCE_STRESS * move read psi to esolver, not in psi * fix system bug * fix bug in read_wfc_nao.h * change PARAM.inp to inp * fix bugs * delete omega in pelec, remove some deepks codes to setup_deepks.cpp * remove exx redundant parameters in Hamilt_LCAO * Fix circular dependencies of header files. * fix bugs in MLALGO * refactor exx lcao * add rho_tau_lcao files * fix bug in setup_deepks * move rho_tau_lcao to source_lcao * remove old psiToRho function in elecstate_lcao and replace with new rho_tau_lcao * update estate * fix bug in ELF * fix bug * move DM outside of pelec * deal with init_dm functions * remove pelec in dftu, replace with dmk_d(ouble) and dmk_c(omplex) * fix cal_ldos with DM * update delta_spin * update delta spin run_lambda_loop * the big issue to remove dm may be caused by cal_mw_from_lambda * remove some DM * keep updating DM * refactor some DM in double_xc * now all functions can be compiled * fix it * update again * add and compile setup_dm * update fix bugs * simplify dm * one more fix * now I can compile the code * fix some bugs in EXX version * fix FORCE_STRESS * fix 2 * fix 3 * fix 4 * fix 5 * improve esolver_ks_lcao * improve again * comment out psi2rho in init_dm * clean esolver_ks_lcao * update structure_factor * update sf * update * fix sf * fix * fix structure factor * fix dm bug in PEXSI * fix PEXSI * Update edm.cpp * fix edm * Update hsolver_lcao.cpp * Update hsolver_lcao.cpp --------- Co-authored-by: Levi Zhou <[email protected]>
…6688) * [Fix]Install libraries for PEXSI and update abacus build Added installation steps for GKlib, METIS, ParMETIS, SuperLU_DIST, and PEXSI in the Dockerfile. Updated the abacus build process to use a specific version. * Update build arguments for Intel and GNU toolchains * Update Dockerfile.intel * Update elecstate_lcao.cpp * Update Dockerfile.intel * Update Dockerfile.intel --------- Co-authored-by: Mohan Chen <[email protected]>
Added #include <iostream> to fix compilation errors related to std::cout.
* add update_pot in source_estate * split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter * fix bugs * update * update esolver_ks * small updates * small bug fixed * update E_bandgap to E_gap(k) * delete rho_restart file * change setup_parameters to print_parameters * move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft * update esolver, small things * delete some old_gint codes in esolver * fix bugs, update outputs * fix bug in tests * change efermi to Efermi in fp_energy.h * fix bugs * fix exd and exc in ctrl_runner_lcao * fix cmake * fix bug * delete lcao_after_scf and lcao_before_scf * modify codes including read_wfc_nao to delete pelec, add setup_psi_lcao codes * fix bugs * delete grid integral in FORCE_STRESS * move read psi to esolver, not in psi * fix system bug * fix bug in read_wfc_nao.h * change PARAM.inp to inp * fix bugs * delete omega in pelec, remove some deepks codes to setup_deepks.cpp * remove exx redundant parameters in Hamilt_LCAO * Fix circular dependencies of header files. * fix bugs in MLALGO * refactor exx lcao * add rho_tau_lcao files * fix bug in setup_deepks * move rho_tau_lcao to source_lcao * remove old psiToRho function in elecstate_lcao and replace with new rho_tau_lcao * update estate * fix bug in ELF * fix bug * move DM outside of pelec * deal with init_dm functions * remove pelec in dftu, replace with dmk_d(ouble) and dmk_c(omplex) * fix cal_ldos with DM * update delta_spin * update delta spin run_lambda_loop * the big issue to remove dm may be caused by cal_mw_from_lambda * remove some DM * keep updating DM * refactor some DM in double_xc * now all functions can be compiled * fix it * update again * add and compile setup_dm * update fix bugs * simplify dm * one more fix * now I can compile the code * fix some bugs in EXX version * fix FORCE_STRESS * fix 2 * fix 3 * fix 4 * fix 5 * improve esolver_ks_lcao * improve again * comment out psi2rho in init_dm * clean esolver_ks_lcao * update structure_factor * update sf * update * fix sf * fix * fix structure factor * update DFTU, remove GlobalC of DFTU * remove some GlobalC * remove GlobalC, rename ModuleDFTU::DFTU class to Plus_U * keep updating DFTU * fix +U forces and stress * fix dm bug in PEXSI * fix PEXSI * Update edm.cpp * fix edm * Update hsolver_lcao.cpp * Update hsolver_lcao.cpp * keep removing dftu * update dftu, remove GlobalC * keep removing GlobalC::DFTU * remove all GlobalC::dftu * fix gpu +U * fix tests related to removal of GlobalC::dftu * fix again * fix bug that ignoring pass dftu pointer * update +U * add output of DFT+U energy term --------- Co-authored-by: Levi Zhou <[email protected]>
* remove some codes in esolver_ks_lcao and add LCAO_set.cpp * add LCAO_set.h and LCAO_set.cpp * finish updating esolver * update LCAO_set, fix ref of pointer of psi * update esolver
* fix a bug caused by intel compiler * change const reference to const value
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