v3.8.4

What's Changed

Refactor

• Feature: set relax_nmax=0 to enable dry run by @YuLiu98 in deepmodeling#5595
• Feature: enable get_s for nspin=4 by @YuLiu98 in deepmodeling#5614
• Feature: output mat of <phi|r|phi> with get_S by @dyzheng in deepmodeling#5611
• add RDMFT(Reduced Density Matrix Functional Theory) code （Useful Information: for those who what to contribute codes to ABACUS, this is a good example) by @JGHan7 in deepmodeling#5325
• Implement a new BFGS optimizer, used for geometry relaxation by @19hello in deepmodeling#5467

Fix

• Fix: Fix the warning triggered in error of SCAN_END. by @sunliang98 in deepmodeling#5576
• Fix: EXX suports restart scf from HexxR.csr produced by out_chg by @maki49 in deepmodeling#5586
• Fix format issues in online manual by @xuan112358 in deepmodeling#5588
• fix stuck in out_chg by @Qianruipku in deepmodeling#5603
• Fix wrong nscf energy of sDFT by @Qianruipku in deepmodeling#5618
• Fix: symmetry prec mismatch between real and reciprocal space lattice by @dyzheng in deepmodeling#5623
• Fix low efficiency of stress_kin in DCU by @Qianruipku in deepmodeling#5636
• Fix a segfault in LR-TDDFT when nspin=1 by @maki49 in deepmodeling#5652

Test

• Test: Fix tests to work without MPI by @Cstandardlib in deepmodeling#5631
• Test: check if abacus end normally in CI test by @pxlxingliang in deepmodeling#5634

Doc

• docs: update SR docs by @YuLiu98 in deepmodeling#5621

Refactor

• Refactor: remove wf from esolver by @haozhihan in deepmodeling#5567
• Refactor: remove some unused variables in module_gint by @dzzz2001 in deepmodeling#5568
• Update elecstate.cpp by @mohanchen in deepmodeling#5579
• Refactor: remove GlobalC::ucell in esolver by @YuLiu98 in deepmodeling#5569
• Update LCAO_hamilt.hpp by @mohanchen in deepmodeling#5580
• Update overlap_new.cpp by @mohanchen in deepmodeling#5581
• Update operator_lcao.h by @mohanchen in deepmodeling#5584
• Refactor: move tmp charge density output to esolver_ks by @YuLiu98 in deepmodeling#5592
• Refactor: remove template for get_S by @YuLiu98 in deepmodeling#5593
• update the DCU compile by @A-006 in deepmodeling#5563
• Refactor: split sum_stoband to sum_stoband and cal_storho in sDFT by @Qianruipku in deepmodeling#5600
• Grid batching by adapted cut-plane by @jinzx10 in deepmodeling#5599
• Refactor: move psiinit file to hsolver folder by @haozhihan in deepmodeling#5601
• Refactor: Remove cal_ux from UnitCell. by @sunliang98 in deepmodeling#5608
• Refactor: move wf_atomic and wavefunc files by @haozhihan in deepmodeling#5613
• Refactor:Remove the dependency of the Psi in the FFT module by @A-006 in deepmodeling#5564
• Refactor: remove #include hsolver.h by @haozhihan in deepmodeling#5609
• refactor: modify the default return value of warning quit to 1 by @pxlxingliang in deepmodeling#5556
• Refactor: remove GlocalC::ucell in elecstate_energy_terms.cpp by @YuLiu98 in deepmodeling#5630
• Refactor:Remove GlobalC::ucell in module_cell by @A-006 in deepmodeling#5626
• Refactor : Remove GlobalC::ppcell by @Qianruipku in deepmodeling#5622
• Update rdmft.h by @mohanchen in deepmodeling#5628
• Update rdmft_tools.cpp by @mohanchen in deepmodeling#5629
• Update esolver_ks_lcao.cpp by @mohanchen in deepmodeling#5632
• Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux(ucell). by @sunliang98 in deepmodeling#5637
• Refactor:Remove GlobalC::ucell in module_lcaodft by @A-006 in deepmodeling#5649
• Refactor:Remove GlobalC::ucell in the module_surchem by @A-006 in deepmodeling#5641
• Refactor: Remove bpcg dependency on Psi and Hamilt by @Cstandardlib in deepmodeling#5643
• Refactor: wavefunc.cpp by @haozhihan in deepmodeling#5646
• Update elecstate_pw.h by @mohanchen in deepmodeling#5651
• Refactor: format wf_atomic files by @haozhihan in deepmodeling#5653
• Refactor:Remove GlobalC::ucell in module_dftu by @A-006 in deepmodeling#5655

New Contributors

• @JGHan7 made their first contribution in deepmodeling#5325
• @19hello made their first contribution in deepmodeling#5467

Full Changelog: v3.8.3...v3.8.4