v3.9.0.10
What's Changed
Fix
- Fix: Fix memory leak introduced by new gint module by @dzzz2001 in deepmodeling#6375
- Fix a bug for the output information after relaxation by @mohanchen in deepmodeling#6395
Feature
- Feature: Implement Xu-Wang-Ma KEDF by @sunliang98 in deepmodeling#6359
- Print eigenvalues for all k-points in running log when kpar > 1 by @lanshuyue in deepmodeling#6367
- Uploading hybrid gauge tddft by @ESROAMER in deepmodeling#6369
- Feature: Support linear combination of coulomb_param for EXX PW by @Flying-dragon-boxing in deepmodeling#6371
- Add use sw and fix Floating point exception by @A-006 in deepmodeling#6372
- Feature: support the output of matrix representation of symm_ops by @kirk0830 in deepmodeling#6390
- Feature: Output real space wavefunction and partial charge density when
device=gpuby @AsTonyshment in deepmodeling#6391
Refactor
- [Refactor] Move module_parameter to source_io. Reorganize source_lcao by @Critsium-xy in deepmodeling#6358
- Refactor: the initialization scheme in LRI_CV by @1041176461 in deepmodeling#6363
- Refactor: Remove redundant Input_para from ESolver Class by @sunliang98 in deepmodeling#6370
- refactor Exx_Opt_Orb by @linpeize in deepmodeling#6378
- Refactor: Optimize RT-TDDFT dipole moment output by @AsTonyshment in deepmodeling#6393
- [Refactor] Rename grid to module_grid and genelpa to module_genelpa by @Critsium-xy in deepmodeling#6386
- [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base by @Critsium-xy in deepmodeling#6388
- Improve md calculation stress output in running log by @lanshuyue in deepmodeling#6366
- Update the output formats of rt-TDDFT by @mohanchen in deepmodeling#6381
- Update the outputs of geometry relaxation by @mohanchen in deepmodeling#6387
Perf
- Perf: support GPU version of cal_force_cc with LCAO basis by @dzzz2001 in deepmodeling#6392
Version Updates
- bump version to 3.9.0.10 by @Cstandardlib in deepmodeling#6397
Full Changelog: deepmodeling/abacus-develop@v3.9.0.9...v3.9.0.10