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