v3.7.4
What's Changed
Feature
- Feature: update LibRI v0.2.0 by @PeizeLin in #4830
- Feature: support control on precison of charge cube output by @kirk0830 in #4958
- Feature: Add diago_dav_subspace module to pyabacus by @a1henu in #4883
- Feature: output T(k) by @jinzx10 in #4982
Fix
- Fix an EXX bug with out_mat_hs2 by @maki49 in #4956
- fix bug in catching properties for out_eband_terms by @maki49 in #4962
- Fix: Fix the I/O problem of Rappe pseudopotential caused by the change of mesh. by @sunliang98 in #4973
- Fix: do not always output HexxR but only for NSCF by @maki49 in #4994
- Fix: enable scf_ene_thr for EXX outer loop by @maki49 in #4993
- Fix compile warnings about after_scf by @maki49 in #4996
Refactor
- Refactor: rescale vel to temperature when read in vel by @YuLiu98 in #4953
- Refactor: reset_diag_ethr && cal_hsolve_error func in hsolver by @haozhihan in #4940
- Refactor: Remove Dependency on Custom Class const_nums in david by @Cstandardlib in #4950
- Refactor: update charge extra to accelerate md by @YuLiu98 in #4954
- Refactor: Remove the inheritance relationship between hsolverLCAO/hsolverLIP and hsolver by @haozhihan in #4960
- Refactor: remove template in Chebyshev by @Qianruipku in #4972
- Performance: heterogeneous operator of npw loop in force_cc. by @grysgreat in #4978
Tools
- Toolchain : libcomm version update by @QuantumMisaka in #4966
- add elpa gpu in docker cuda image by @goodchong in #4980
- update version by @pxlxingliang in #5001
New Contributors
Full Changelog: v3.7.3...v3.7.4