Feature: EXX PW supports k-point parallelism #6648
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Fix unit test issues in input_conv
…lV::NSPIN==4, and add comments for dmToRho
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Merge with develop
This reverts commit d7b402d.
… s matrices no longer needed
Merge with upstream
Resolve conflict
Merge with latest
This reverts commit a8d71b2.
mohanchen
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Oct 27, 2025
mohanchen
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Oct 28, 2025
mohanchen
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LGTM, good job |
kluonj
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Oct 29, 2025
* 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]>
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Support k-point parallelism, both nspin=1 and 2, currently only for ACE calculations.