v3.2.3

What's Changed

Feature

• Feature: Implement Luo-Karasiev-Trickey (LKT) KEDF for OFDFT. by @sunliang98 in deepmodeling#2354
• Merge TDDFT_new branch by @lyb9812 in deepmodeling#2356
• Feature: add plain and pulay mixing for EXX by @1041176461 in deepmodeling#2183
• Standardized absorption plotting process by @ESROAMER in deepmodeling#2375
• Add judgement to tddft by @ESROAMER in deepmodeling#2423
• Feature: new FFT-based spherical Bessel transform method & its unit test by @jinzx10 in deepmodeling#2402
• Feature: enable auto match type map between STRU and DP model by @YuLiu98 in deepmodeling#2440
• feature: add version.h file and --version args, and print version and commit in log by @pxlxingliang in deepmodeling#2445
• Feature: Dm mixing by @PeizeLin in deepmodeling#2442

Build and compilation

• Enable CMake compilation of serial version PW by @Liu-RX in deepmodeling#2357
• fix: do not install git in CMakeLists.txt, instead provide message by @pxlxingliang in deepmodeling#2464

Refactor

• Refactor: refactor the parameter nbands_sto by @Qianruipku in deepmodeling#2348
• Refactor: remove part of global classes by @Qianruipku in deepmodeling#2376
• Refactor: Remove some global classes in module_elecstate. by @sunliang98 in deepmodeling#2385
• Refactor: module_md by @YuLiu98 in deepmodeling#2393
• Refactor: clang-format module_md by @YuLiu98 in deepmodeling#2401
• Refactor: Remove GlobalC::rhopw from module_elecstate by @sunliang98 in deepmodeling#2406
• Refactor: convert my_rank to member variable of MD_Para by @YuLiu98 in deepmodeling#2412
• Refactor: nscf in stochastic DFT by @Qianruipku in deepmodeling#2414
• Refactor: replace MatrixOrb* and delete src_ri by @maki49 in deepmodeling#2369
• Refactor: remove GobalC::sf in module_io by @hongriTianqi in deepmodeling#2415
• Refactor: update default value of stress_thr by @YuLiu98 in deepmodeling#2427
• Refactor: remove GlobalC::kv in module_io by @hongriTianqi in deepmodeling#2408
• Refactor: remove GlobalC::sf in module_hamilt_general by @haozhihan in deepmodeling#2434
• Refactor: remove GlobalC::rhopw in module_hamilt_general by @haozhihan in deepmodeling#2438
• Refactor: add const for functions for module_pw by @Qianruipku in deepmodeling#2424
• Refactor: remove global rhopw, bigpw, wfcpw, CHR_MIX in module_io by @hongriTianqi in deepmodeling#2443
• Refactor: remove GlobalC::en by @Qianruipku in deepmodeling#2446
• Refactor: remove GlobalC::kv in module_hamilt_lcao by @haozhihan in deepmodeling#2450
• Refactor: tddft code by @lyb9812 in deepmodeling#2435
• Refactor: iweight function by @Qianruipku in deepmodeling#2463

Bug fix

• Fix: Initialize std::complex in a more formal way. by @sunliang98 in deepmodeling#2362
• Fix: dynamically enlarge symmetry_prec in cell-relax and optimize the error message by @maki49 in deepmodeling#2355
• Bug fix: minor bug fixed for DeePKS stress label by @ouqi0711 in deepmodeling#2353
• Fix: incidental errors in folding_vl_k by @dyzheng in deepmodeling#2374
• fix bug in operator<(const Abfs::Vector3_Order) by @PeizeLin in deepmodeling#2387
• fix: remove useless cout after PR #2376 by @Qianruipku in deepmodeling#2392
• Fix the bug of the output of DFT+U in issue 2218 by @Qx80610702 in deepmodeling#2403
• Fix: loose a too-strict assert in Symmetry::hermite_normal_form by @maki49 in deepmodeling#2411
• Fix: the bug of outputing onsite.dm introduced in PR #2403 by @Qx80610702 in deepmodeling#2410
• Fix: Fix en.calculate_etot called by nscf of sdft. by @sunliang98 in deepmodeling#2419
• Fix: leak of memories in function parse_expression by @1041176461 in deepmodeling#2421
• Fix: inconsistence between STRU and DP model by @YuLiu98 in deepmodeling#2432
• Fix: Remove the empty parameters in STRU_READIN_ADJUST.cif by @sunliang98 in deepmodeling#2425
• Fix: Set DerivePointerAlignment to false in clang-format by @haozhihan in deepmodeling#2377
• Fix: fix single precision error while in examples/scf/pw_Si2 case by @denghuilu in deepmodeling#2437 deepmodeling#2448
• Fix: fix single precision error while enable force/stress calculation by @denghuilu in deepmodeling#2444
• Fix mismatch of symmetry operation between real and reciprocal space in ibz_kpoint by @maki49 in deepmodeling#2441
• fix: add include in parse_args.h to fix the using of std::exit by @pxlxingliang in deepmodeling#2465
• Fix mismatch in ibz_kpoints and add symmetry info in intergrate tests by @maki49 in deepmodeling#2461
• fix: bug of mix_DMk_2D.set_mixing_beta() by @PeizeLin in deepmodeling#2466

Test

• Test: the UT of deleteVector and Index in sltk_adjacent_set.cpp by @yaohaoze in deepmodeling#2360
• Test: add ut for functions in soc.pp by @hongriTianqi in deepmodeling#2340
• Test: add unit tests for module_relax/relax_old by @YuLiu98 in deepmodeling#2368
• Test: add unit test for class Magnetism by @hongriTianqi in deepmodeling#2371
• Test: Add unit test for write_orb_info by @hongriTianqi in deepmodeling#2373
• Test: Add unit tests in module_base/parallel_global.cpp by @Flashbac09 in deepmodeling#2384
• Test: unit test for exx_mixing_beta by @1041176461 in deepmodeling#2388
• Test: add unit test for class Occupy by @hongriTianqi in deepmodeling#2396
• Test: add unit test for atom_in and cal_epsilon by @sunml99 in deepmodeling#2405
• Test: fix two unit tests that passed with Warnning_quit by @hongriTianqi in deepmodeling#2433
• Test: add UT of grid atom_arrange and atom in cell_neighbor by @yaohaoze in deepmodeling#2452
• test: add a return in run.sh for each case in examples by @pxlxingliang in deepmodeling#2454
• Test: add unit test for elecstate_print.cpp by @hongriTianqi in deepmodeling#2458
• Test: add unit test for class ElecState by @hongriTianqi in deepmodeling#2467

Docs and sample jobs

• Examples: update md examples by @YuLiu98 in deepmodeling#2370
• Docs: add instructions for update release by @caic99 in deepmodeling#2378
• set urllib3 to version 1.26.15 by @baixiaokuang in deepmodeling#2380
• Update docs about dav in ks_solver by @haozhihan in deepmodeling#2391
• Add docs and examples of ShengBTE by @Chentao168 in deepmodeling#2413 deepmodeling#2447
• Docs: Update phonopy.md by @1041176461 in deepmodeling#2456

New Contributors

• @Flashbac09 made their first contribution in deepmodeling#2384
• @Qx80610702 made their first contribution in deepmodeling#2403

Full Changelog: v3.2.2...v3.2.3