v3.8.3

What's Changed

Feature

• Feature: Add CG algorithm to pyabacus.hsolver by @a1henu in deepmodeling#5398
• Feature: apply CG eigensolver to LR-TDDFT by @maki49 in deepmodeling#5399
• Feature: Optimized memory management on DSP by @Critsium-xy in deepmodeling#5361
• Feature: build-in DFTD3 parameters by @kirk0830 in deepmodeling#5378
• Feature: enable ABACUS can finish SCF if charge density oscillation is found by @WHUweiqingzhou in deepmodeling#5421
• Feature: add interface Gint::psir_func by @PeizeLin in deepmodeling#5380
• Feature：Now sDFT support GPU by @Qianruipku in deepmodeling#5423
• Feature: change the default value of printe from 100 to scf_nmax by @WHUweiqingzhou in deepmodeling#5462
• Feature: (minor) support various boolean expressions for outputting flags by @kirk0830 in deepmodeling#5489
• Feature: Ground state projection tool for RT-TDDFT by @ESROAMER in deepmodeling#5477
• Feature: GPU Memory Recorder by @Critsium-xy in deepmodeling#5471
• Feature: make force and stress of sDFT support GPU by @Qianruipku in deepmodeling#5487
• Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file by @maki49 in deepmodeling#5393

Fix

• Fix cal_edm_tddft by @ESROAMER in deepmodeling#5396
• Fix: disable the XC in LibXC in which nonlocal dispersion correction is required by @kirk0830 in deepmodeling#5391
• Fix: not build useless library without ENABLE_LCAO by @dyzheng in deepmodeling#5412
• Fix: update the example of vdwd3 acoording to the latest impl. by @kirk0830 in deepmodeling#5418
• Fix R-index mismatch in lr_util_hcontainer by @maki49 in deepmodeling#5456
• fixing the sigma value in example input files and adding comments to the ecutwfc keyword (Useful Information: lower the barrier for users who is not familiar with 'ecut' in the INPUT file)) by @qq270814845 in deepmodeling#5451
• Fix: Compiling error for ROCM by @dyzheng in deepmodeling#5464
• Fix the repeated initial guess and use diagonal precondition in LR::HSolver; Fix a segfault and non-hermitian in multi-k op_lr_exx by @maki49 in deepmodeling#5468
• Fix: let the coverage test pass without checking for its correctness by @WHUweiqingzhou in deepmodeling#5469
• Fix: compile cuda without openmp by @Qianruipku in deepmodeling#5488
• Fix GPU memory recorder's memory leak by @Critsium-xy in deepmodeling#5491
• Fix: nscf for hse by @YuLiu98 in deepmodeling#5499
• Fix: provide more information on 2d process grid error message by @jinzx10 in deepmodeling#5509
• Fix: support lmax of orbital 5, 6, 7 by @kirk0830 in deepmodeling#5519
• Fix: fix the compilation failure with DFTD3 autoset implementation by @kirk0830 in deepmodeling#5517
• Fix: fix a bug of relax_nmax default by @WHUweiqingzhou in deepmodeling#5506
• Fix: init nonlocal beta orbitals only when necessary by @maki49 in deepmodeling#5511
• Fix: fix the stoi failure for output flag out_chg by @kirk0830 in deepmodeling#5526
• Fix: set zero for unused psi data for nspin4 by @dyzheng in deepmodeling#5524
• Fix: support lmax of orbital 8,9 by @QuantumMisaka in deepmodeling#5528
• Fix: recover the use of -1 value of out_chg by @kirk0830 in deepmodeling#5540
• Fix: swap the sizeof() be the first multiplier to avoid overflow of int by @kirk0830 in deepmodeling#5561
• fix bug: change Mixing_Data::length from int to size_t by @linpeize in deepmodeling#5545

Doc

• Docs: Add Chinese wiki page link to README by @Cstandardlib in deepmodeling#5382

Refactor

• Refactor: wrap exx-routine in iter_finish into Exx_LRI_Interface by @maki49 in deepmodeling#5413
• Refactor: remove useless functions in esolver by @YuLiu98 in deepmodeling#5416
• Refactor: modify EXX realx/md calculation framework by @1041176461 in deepmodeling#5403
• Refactor: refactor iter_finish and iter_init by @YuLiu98 in deepmodeling#5426
• Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator by @dyzheng in deepmodeling#5381
• Remove git submodule LibRI and LibComm by @PeizeLin in deepmodeling#5428
• Refactor: runner() of esolver_ks by @YuLiu98 in deepmodeling#5445
• update toolchain LibComm sha256 by @PeizeLin in deepmodeling#5454
• Add function to support reading cereal binary format HexxR files. by @ErjieWu in deepmodeling#5453
• Code: divide charge_mixing.cpp into some files by @WHUweiqingzhou in deepmodeling#5427
• Refactor:Replace the current fft with templates and polymorphism by @A-006 in deepmodeling#5410
• update code format of Exx_LIP by @PeizeLin in deepmodeling#5473
• Refactor: move io_npz to ModuleIO by @YuLiu98 in deepmodeling#5475
• Refactor: remove lcao_fun.cpp by @YuLiu98 in deepmodeling#5481
• Update esolver_ks.h by @mohanchen in deepmodeling#5495
• Update esolver_ks_lcao.cpp by @mohanchen in deepmodeling#5494
• Update esolver_ks_lcao_tddft.h by @mohanchen in deepmodeling#5496
• Refactor: replace pvpr with hcontainer by @dzzz2001 in deepmodeling#5490
• Update esolver_ks_pw.cpp by @mohanchen in deepmodeling#5498
• Refactor: move cal_edm_tddft to module_dm by @YuLiu98 in deepmodeling#5485
• Refactor: remove nscf() by @YuLiu98 in deepmodeling#5455
• Refactor:Add cuda support for fft_bundle by @A-006 in deepmodeling#5508
• Refactor: move dftu_cal_occup_m to dftu by @YuLiu98 in deepmodeling#5512
• Refactor: remove the redundant macro in source file of VDW module by @kirk0830 in deepmodeling#5562
• Update init_orb.cpp by @mohanchen in deepmodeling#5551
• Update gint_gamma.h by @mohanchen in deepmodeling#5550
• Update mult_psi_dmr.cpp by @mohanchen in deepmodeling#5552
• Refactor: remove init_wfc&mem_saver&out_wfc_pw&out_wfc_r of wavefunc in abacus by @haozhihan in deepmodeling#5557
• Refactor: make get_S a new esolver by @YuLiu98 in deepmodeling#5515
• Refactor: refactor the relevant code for psi initializer by @haozhihan in deepmodeling#5474
• Refactor: remove init_after_vc by @YuLiu98 in deepmodeling#5547
• Refactor: remove set_matrix_grid by @YuLiu98 in deepmodeling#5558
• Refactor: remove pw_init_globalc.cpp by @YuLiu98 in deepmodeling#5559
• Refactor: remove dpks_cal_e_delta_band.cpp by @YuLiu98 in deepmodeling#5560
• Refactor: merge before_all_runners of tddft and lcao by @YuLiu98 in deepmodeling#5531
• Refactor: refactor psi init & wfinit class by @haozhihan in deepmodeling#5533
• Update gint.h by @mohanchen in deepmodeling#5525
• Refactor: replace raw pointers to vector in atom_spec.h by @dyzheng in deepmodeling#5521
• Refactor atom_input and unify the fake atom data structure of grid and atom_input by @goodchong in deepmodeling#5546

Test

• Integration test: Rename folders for consistency with get_pchg and get_wf by @AsTonyshment in deepmodeling#5431
• Additional explanations to the example files and fixing result.ref file in examples/bsse/water by @qq270814845 in deepmodeling#5484
• Tests: supplementing some tests with OPENMP check directives by @Cstandardlib in deepmodeling#5504
• Test: add unit test for lebedev quadrature by @jinzx10 in deepmodeling#5513
• Test: delete threshold files in the examples with warnings and update the result.ref files by @WHUweiqingzhou in deepmodeling#5402
• Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water by @pxlxingliang in deepmodeling#5536

Compile

• Toolchain update: use new intel-OneAPI compiler as default by @QuantumMisaka in deepmodeling#5458

Perf

• Perf: minor optimization in module_lr by @maki49 in deepmodeling#5435

New Contributors

• @qq270814845 made their first contribution in deepmodeling#5451
• @BariumOxide13716 made their first contribution in deepmodeling#5451
• @linpeize made their first contribution in deepmodeling#5545

Full Changelog: v3.8.2...v3.8.3