v3.6.2

Feature

• output times for lambda inner loop by @hongriTianqi in deepmodeling#3982
• output mag force in spin constraint calculation by @hongriTianqi in deepmodeling#4037
• add pw_diag_ndim parameter to adjust efficiency for users by @haozhihan in deepmodeling#3998

Fix

• fix issue 3985 about dcu compiling by @haozhihan in deepmodeling#3986
• bug in plot-tools by @1041176461 in deepmodeling#3990
• remove the dependence of EXX on RPA by @maki49 in deepmodeling#3969
• remove parameter_pool.cpp in CMakeLists.txt by @WHUweiqingzhou in deepmodeling#3983
• bug of out_band when kpar > 1 by @Qianruipku in deepmodeling#3963
• multiple memory leak and array access out of bound by @caic99 in deepmodeling#3997
• memory leak in tddft by @caic99 in deepmodeling#4012
• tddft memory leak by @caic99 in deepmodeling#4020
• some variables from pointers to vector by @AmengFromCDH in deepmodeling#3977
• pointers to vectors by @DylanWRh in deepmodeling#3980
• new-delete with stl::vector in H_Ewald_pw.cpp by @QztOc07 in deepmodeling#3996
• pointers to vectors in bessel_basis.cpp by @Fisheory in deepmodeling#3993
• output final mag instead of initial mag in STRU_ION_D by @WHUweiqingzhou in deepmodeling#4044
• add a check_rho() to avoid negative charge density by @WHUweiqingzhou in deepmodeling#4053

Test and Docs

• case test for noncolin force by @hongriTianqi in deepmodeling#4048
• update cuda tests by @caic99 in deepmodeling#4032
• add some docs by @WHUweiqingzhou in deepmodeling#4039
• update clang-tidy config by @caic99 in deepmodeling#4010
• format CMakeLists.txt using cmake_format by @caic99 in deepmodeling#4014
• update version by @pxlxingliang in deepmodeling#4061
• add docs about using MPI in docker. by @grysgreat in deepmodeling#4060

New Contributors

• @QztOc07 made their first contribution in deepmodeling#3996

Full Changelog: v3.6.1...v3.6.2

v3.6.1

What's Changed

Feature

• Add INPUT parameter bands_to_print for LCAO basis set by @AsTonyshment in deepmodeling#3934
• Add a new Davidson iteration method called subspace davidson for pw basis by @haozhihan in deepmodeling#3903
• Enable 'calculation=test_memory" function again by @mohanchen in deepmodeling#3919
• add force and stress output for noncollinear calculation with soc by @hongriTianqi in deepmodeling#3933
• add so-called U-Ramping method to improve DFTU convergence by @WHUweiqingzhou in deepmodeling#3890
• read and write Hexx(R) in CSR format by @maki49 in deepmodeling#3727

Fix

• Bug when kpar > 1, nspin=2, and cell-relax by @Qianruipku in deepmodeling#3957
• Fix mistakes in TDDFT docs by @ESROAMER in deepmodeling#3841
• Fix the hexadecimal output in MD with OFDFT by @sunliang98 in deepmodeling#3896
• Initialize an int variable "nrotkm" in klist.cpp by @randomname23333 in deepmodeling#3908
• Initialize variable "no_use_c4" in bessel_basis.cpp by @Fisheory in deepmodeling#3910
• Initialized some variables in projgen.cpp by @Haerxile in deepmodeling#3905
• Update bessel_basis.cpp by @bot10032 in deepmodeling#3911
• array overreach in psi2rho of uspp by @YuLiu98 in deepmodeling#3961
• change the unit of decay gradient by @hongriTianqi in deepmodeling#3826
• compiling warning in veff_lcao.cpp by @dyzheng in deepmodeling#3901
• delete an extra bracket by @WHUweiqingzhou in deepmodeling#3863
• dos plot for nspin=2 by @1041176461 in deepmodeling#3928
• fix a bug in get_dmk_vector() and make some refactor of get-function by @WHUweiqingzhou in deepmodeling#3893
• initial the file : source/module_ri/RI_2D_Comm.cpp and ABF_Construct by @RobertRainbow in deepmodeling#3898
• initialize some variables by @DylanWRh in deepmodeling#3846
• initialize some variables by @Esperanzalukas in deepmodeling#3904
• initialize some variables by @yang2022i in deepmodeling#3917
• initialize variables by @Zjhjunhao in deepmodeling#3887
• initialized winput::imp_pao = 0 in winput.cpp by @charches in deepmodeling#3897
• llk_initialization of read_atoms.cpp by @Luckken21 in deepmodeling#3900
• memory record for wrapper data in HContainer by @dyzheng in deepmodeling#3962
• potentially uninitialized variables in calculation by @OldDriver233 in deepmodeling#3834
• some variables initialized by @AmengFromCDH in deepmodeling#3858

CI

• Mirror the repository to Gitee by @njzjz-bot in deepmodeling#3952

Docs

• A clearer notification for the easy installation part by @flinky-ai in deepmodeling#3871
• Update description for ESolver by @mohanchen in deepmodeling#3828
• update the default recommended requirements for conda by @caic99 in deepmodeling#3924

Perf

• Improve the performence of dav-subspace method in pw basis by @haozhihan in deepmodeling#3953
• use converged occupation matrix for initial DFTU calculation in MD calculation by @dyzheng in deepmodeling#3837

Refactor

• Improve the C++ code quality by @mohanchen in deepmodeling#3945
• Keep updating esolver and related source files by @mohanchen in deepmodeling#3853
• LCAO refactor step 4 by @mohanchen in deepmodeling#3921
• Refactor LCAO code Step 3 by @mohanchen in deepmodeling#3914
• Refactor LCAO step 2 by @mohanchen in deepmodeling#3874
• Refactoring LCAO codes. by @mohanchen in deepmodeling#3860
• Remove direct references to GlobalV related to function read_cube. by @Cstandardlib in deepmodeling#3824
• Update ORB_atomic.cpp by @aFlyingOctopus in deepmodeling#3835
• Update berryphase.cpp by @Pureorangeade in deepmodeling#3876
• Vector instead of New, changed by Linbo Cao by @RobertRainbow in deepmodeling#3975
• change namespace A::B{} to namespace A{namespace B{}} by @PeizeLin in deepmodeling#3960
• exchange some pointers into vectors by @Zjhjunhao in deepmodeling#3965
• replace with vector by @jwsyzy in deepmodeling#3972

Test

• Save simpson test results to file by @jieli-matrix in deepmodeling#3842
• add unit test of DFTUNew and refactor some code by @dyzheng in deepmodeling#3814
• modify the precision criteria of Simpson algorithm by @jieli-matrix in deepmodeling#3849
• save precision results to file when building unit tests by @jieli-matrix in deepmodeling#3829

New Contributors

• @Cstandardlib made their first contribution in deepmodeling#3824
• @AmengFromCDH made their first contribution in deepmodeling#3858
• @OldDriver233 made their first contribution in deepmodeling#3834
• @Pureorangeade made their first contribution in deepmodeling#3876
• @flinky-ai made their first contribution in deepmodeling#3871
• @aFlyingOctopus made their first contribution in deepmodeling#3835
• @DylanWRh made their first contribution in deepmodeling#3846
• @randomname23333 made their first contribution in deepmodeling#3908
• @Haerxile made their first contribution in deepmodeling#3905
• @Luckken21 made their first contribution in deepmodeling#3900
• @Zjhjunhao made their first contribution in deepmodeling#3887
• @charches made their first contribution in deepmodeling#3897
• @Esperanzalukas made their first contribution in deepmodeling#3904
• @Fisheory made their first contribution in deepmodeling#3910
• @bot10032 made their first contribution in deepmodeling#3911
• @yang2022i made their first contribution in deepmodeling#3917
• @RobertRainbow made their first contribution in deepmodeling#3898
• @njzjz-bot made their first contribution in deepmodeling#3952
• @jwsyzy made their first contribution in deepmodeling#3972

Full Changelog: v3.6.0...v3.6.1

v3.6.0

What's Changed

Feature

• Feature: release numerically stable QO with hands-on manual in tools/qo/ by @kirk0830 in deepmodeling#3669
• Feature: make mixing restarts if mixing_restart is smaller than drho by @WHUweiqingzhou in deepmodeling#3681
• Feature: Pythonization of ModuleNAO by @jieli-matrix in deepmodeling#3642
• Feature: Add readin-json support by @grysgreat in deepmodeling#3648
• Feature: Pythonization of NumericalRadial by @jieli-matrix in deepmodeling#3712
• Feature: output dkin for metaGGA calculations by @WHUweiqingzhou in deepmodeling#3700
• Feature: Visualize numerical orbital in pyabacus by @jieli-matrix in deepmodeling#3726
• Feature: enable the construction of RadialSet from individual spherical Bessel function by @jinzx10 in deepmodeling#3721
• Feature: QO MPI parallelization on both k and cell vector R when calculating overlap matrix by @kirk0830 in deepmodeling#3707
• Feature & Refactor: restart from Hexx by @maki49 in deepmodeling#3451
• Feature: new method of DFT+U calculation, add parametor "onsite_radius" for projections modulation. by @dyzheng in deepmodeling#3682

Tests

• Test: upload file for unittest of toQO::read_ovlp by @kirk0830 in deepmodeling#3724
• Test: add tests for jY-jY two-center integrals by @jinzx10 in deepmodeling#3734
• Test: add pyabacus CI test by @jieli-matrix in deepmodeling#3750
• test: in integrate test, skip running test if test folder do not exist. by @pxlxingliang in deepmodeling#3793
• test: set ENABLE_RAPIDJSON=ON in dockerfile to output abacus.json by @pxlxingliang in deepmodeling#3788

Refactor

• Refactor: move Module_IO::output_radial into RadialSet class to make module_io and module_nao decoupled by @kirk0830 in deepmodeling#3680
• Reflactor: new json array support and add json tree of abacus-output by @grysgreat in deepmodeling#3687
• Refactor: Removed GlobalVs related to function ModuleIO::write_dm by @AsTonyshment in deepmodeling#3797
• Refactor: Removed GlobalVs related to module_io/istate_envelope.cpp by @AsTonyshment in deepmodeling#3801
• Refactor: remove some global variables in read_dm and read_wfc_nao by @dzzz2001 in deepmodeling#3794

Bug Fixes

• Fix: standalone FindBLAS.cmake, mislink to global-visible lib by @yizeyi18 in deepmodeling#3623
• Fix outdated comment by @jinzx10 in deepmodeling#3694
• Fix: Support pseudopotential with dense grid by @sunliang98 in deepmodeling#3678
• Fix: fix bugs in TB2J docs by @WHUweiqingzhou in deepmodeling#3709
• Fix: delete useless version info in CMakeList.txt by @WHUweiqingzhou in deepmodeling#3731
• Fix: no cal_nlm_tot in cal_force_stress and onsite_radius > rcut_NAOs by @dyzheng in deepmodeling#3732
• Bug: fix undefined symbol in pyabacus by @jieli-matrix in deepmodeling#3740
• Bug: Fix intel undefined error in pyabacus by @jieli-matrix in deepmodeling#3742
• Fix: error with skipping no_U elements by @dyzheng in deepmodeling#3748
• Fix: automatically turn off symmetry when not all atoms are moveable by @maki49 in deepmodeling#3738
• Bug: Fix Intel compile warnings by @jieli-matrix in deepmodeling#3756
• Fix: fix a json in init-element. by @grysgreat in deepmodeling#3818
• fix: the natom in abacus.json by @pxlxingliang in deepmodeling#3822
• Fix: Support LPS in psp6 format by @sunliang98 in deepmodeling#3741
• Fix FindLibxc.cmake to use /usr/include as include directory by @yizeyi18 in deepmodeling#3771
• Fix: update the default two-center integration algorithm for Makefile build by @jinzx10 in deepmodeling#3773
• Fix: warn not to set nupdown in deltaspin calcualtion by @hongriTianqi in deepmodeling#3765
• Fix: ELPA test compile by @yizeyi18 in deepmodeling#3774
• fix the output value of ediff in abaucs.json by @pxlxingliang in deepmodeling#3787
• Fix: fix cases by @WHUweiqingzhou in deepmodeling#3804
• Fix: warning message of nspin=4 by @dyzheng in deepmodeling#3791
• Fix: timer error of Veff::contributeHR in gamma_only calculation by @dyzheng in deepmodeling#3799
• Fix: fix scf_nmax restart by @WHUweiqingzhou in deepmodeling#3808
• Refactor&Fix: remove normalization of numerical atomic orbitals in psi_initializer by @kirk0830 in deepmodeling#3716

Build

• add codecov token by @njzjz in deepmodeling#3683
• install: write the commit to commit.h instead of setting the macro COMMIT by @pxlxingliang in deepmodeling#3692
• Toolchain modification by @QuantumMisaka in deepmodeling#3733
• Build: fix clang-format file format by @caic99 in deepmodeling#3736
• add lapack/blas wrapper as suggested in #3706 by @yizeyi18 in deepmodeling#3757

Documentation

• Docs: Add docs for pyabacus by @jieli-matrix in deepmodeling#3697
• add TB2J interface docs (#3702) by @Shen-Zhen-Xiong in deepmodeling#3703
• docs: add the link for conda FAQ by @njzjz in deepmodeling#3728
• Docs: add a faq by @WHUweiqingzhou in deepmodeling#3723
• Doc: update doc about EXX restart and symmetry by @maki49 in deepmodeling#3764
• Doc: add a warning in pull request template by @hongriTianqi in deepmodeling#3768
• Docs: Add json docs. by @grysgreat in deepmodeling#3754
• docs: fix the comment in abacus.json by @pxlxingliang in deepmodeling#3784

New Contributors

• @dzzz2001 made their first contribution in deepmodeling#3794

Full Changelog: v3.5.4...v3.6.0

v3.5.4

Feature

• Feature: Added json array support. Implement init json by @grysgreat in deepmodeling#3612
• Feature: extended support on arbitrary atom symbols defined in STRU to calculate QO_OVLP data by @kirk0830 in deepmodeling#3651
• Feature: add a new parameter nelec_delta by @WHUweiqingzhou in deepmodeling#3641
• Feature: including the Slater screening to more accurately estimate the hydrogen radial function by @kirk0830 in deepmodeling#3633

Refactor

• Test: add a new UnitTest to protect save_DMR() by @WHUweiqingzhou in deepmodeling#3659

Bug Fixes

• Fix: fix accessing out-of-bounds in save_DMR() with changed nnr by @WHUweiqingzhou in deepmodeling#3620
• Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy by @kirk0830 in deepmodeling#3606
• Fix: mulliken_charge error for magnetism_atom_y by @dyzheng in deepmodeling#3635
• Fix: fix nbands<ncpus in atom example by @WHUweiqingzhou in deepmodeling#3636
• Fix: error in reading sc.json file by @hongriTianqi in deepmodeling#3638
• Fix: reuse elpa_handle to avoid memory_leak by @dyzheng in deepmodeling#3637
• Fix: fix the bug when reuse the numerical_basis class instance by @kirk0830 in deepmodeling#3615
• Fix: the bug of possible large movement of atom position caused by periodicity in BFGS method by @pxlxingliang in deepmodeling#3658
• Fix: analyze the spin-up part's symmetry for AFM cases by @maki49 in deepmodeling#3666
• Fix: change error to warning in Symmetry for user friendliness by @maki49 in deepmodeling#3670

Build

• Toolchain 2024.1 by @QuantumMisaka in deepmodeling#3619

Full Changelog: v3.5.3...v3.5.4

v3.5.3

Feature

• Refactor&Feature: Rebuild rapidjson module. by @grysgreat in deepmodeling#3545
• Feature: Add json array support and unit test. by @grysgreat in deepmodeling#3584
• Feature: support double_grid in mix_rho_recip_new() by @WHUweiqingzhou in deepmodeling#3577
• Feature: TDDFT velocity gague by @ESROAMER in deepmodeling#3576
• Feature: Pythonization of math_integral in Module Base by @jieli-matrix in deepmodeling#3574

Refactor

• Refactor: namespace ABFs_Construct::PCA by @PeizeLin in deepmodeling#3546
• Refactor: charge_mixing::set_mixing() by @WHUweiqingzhou in deepmodeling#3596
• Refactor: split Charge_Mixing::set_mixing into set_mixing and init_mixing by @WHUweiqingzhou in deepmodeling#3601
• Refactor: let Charge_Mixing::inner_product_recip_hartree supports all cases by @WHUweiqingzhou in deepmodeling#3604
• Refactor: rename Kerker_screen_recip() and add more UnitTests to protect Charge_Mixing by @WHUweiqingzhou in deepmodeling#3609

Bug Fixes

• Fix: add docs and example to show how to perform magnetic calculations of atomic systems by @WHUweiqingzhou in deepmodeling#3571
• Fix the bug that the Wannier90 interface does not report error informations when reading files under MPI. by @jingan-181 in deepmodeling#3563
• Fix: Address compilation warnings in clang compiler by @denghuilu in deepmodeling#3593
• Fix: memory leak in module_nao by @dyzheng in deepmodeling#3602

Build

• CUDA: Add device error check for CUDA API and device function by @denghuilu in deepmodeling#3575
• GPU: Add rocm error check by @denghuilu in deepmodeling#3585

Documentation

• Docs: add introductions to ci/cd and new modules by @caic99 in deepmodeling#3610

Full Changelog: v3.5.2...v3.5.3

v3.5.2

What's Changed

Feature

• Accelerate: reduce unnecessary computation due to the calculation of the overlap matrix in the cg method by @haozhihan in deepmodeling#3556
• Feature: enable restart charge density mixing during SCF by @WHUweiqingzhou in deepmodeling#3542
• Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json by @pxlxingliang in deepmodeling#3519
• Feature : printing band density by @wenfei-li in deepmodeling#3501
• Feature: support segment split in kline mode in KPT file and out_band band output precision control, 8 as default by @kirk0830 in deepmodeling#3493
• Feature: add python wrapper for math sphbes by @jieli-matrix in deepmodeling#3475
• Build: add ccache to accelerate the testing process by @caic99 in deepmodeling#3509
• Build: Improving CMake performance for finding LibXC and ELPA by @yizeyi18 in deepmodeling#3478
• Feature: enable the computation of zeros of multiple spherical Bessel functions in one call by @jinzx10 in deepmodeling#3449

Bug Fixes

• fix: bug in Autotest.sh when result.ref has no totaltimeref by @pxlxingliang in deepmodeling#3523
• Fix : unit test of module_xc by @wenfei-li in deepmodeling#3524
• Fix: omit small magnetic moments to avoid numerical instability by @hongriTianqi in deepmodeling#3530
• Fix: fix multiple compiler warnings by @caic99 in deepmodeling#3515
• Fix: print the default precision flag by @denghuilu in deepmodeling#3496
• Fix: add blas support for FindLAPACK.cmake by @haozhihan in deepmodeling#3497
• Fix: fix bug in mulliken charge calculation by @hongriTianqi in deepmodeling#3503
• Fix: avoid infinite loop when meeting badbit or failbit in reading STRU by @WHUweiqingzhou in deepmodeling#3506
• Fix: cuda build target by @caic99 in deepmodeling#3276
• Build: fix compatibility issue against toolchain install by @yizeyi18 in deepmodeling#3540

Refactor

• Refactor: namespace Conv_Coulomb_Pot_K by @PeizeLin in deepmodeling#3446

Tests

• Test: run INPUT.Default() in every process in InputParaTest by @WHUweiqingzhou in deepmodeling#3490
• Test: more unittests for QO - arbitrary orbital selection by @kirk0830 in deepmodeling#3499
• Test: Configure performance tests for math libraries by @jieli-matrix in deepmodeling#3511

Documentation

• Docs: to avoid the misunderstanding in docs by @WHUweiqingzhou in deepmodeling#3518
• Docs: fix a missing depencency in conda build env by @caic99 in deepmodeling#3508
• Docs: correct some docs about mp2 smearing method by @WHUweiqingzhou in deepmodeling#3533
• Docs: add some docs for PR#3501 by @WHUweiqingzhou in deepmodeling#3537
• Update input-main.md by @jingan-181 in deepmodeling#3551

New Contributors

• @yizeyi18 made their first contribution in deepmodeling#3478

Full Changelog: v3.5.1...v3.5.2

v3.5.1

Feature

• Feature: Quasiatomic Orbital (QO) implement - immediate by @kirk0830 in deepmodeling#3236
• Feature: autoset efield related parameters by @YuLiu98 in deepmodeling#3432
• add note if no INPUT_PARAMETERS in INPUT card by @Satinelamp in deepmodeling#3407
• Refactor&Feature: add default value controlling decimal length of output for out_mat_hs 1 case and expose user control keyword out_ndigits by @kirk0830 in deepmodeling#3377
• Feature: Pythonization of Two-Center Integral Module by @jieli-matrix in deepmodeling#3349
• Feature: enable using spherical Bessel coefficients as an alternative to numerical atomic orbital file by @jinzx10 in deepmodeling#3404
• Feature: support list input parse and multiple values for bessel_nao_rcut by @kirk0830 in deepmodeling#3454
• Feature: support QO can be installed like python setup.py install and use as import abacus2qo by @kirk0830 in deepmodeling#3463
• Feature: support precision control for out_mat_hs keyword and default value set to 8 by @kirk0830 in deepmodeling#3468
• Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions by @maki49 in deepmodeling#3441
• Feature: Add CUDA support for stress_mgga function by @denghuilu in deepmodeling#3474
• Feature: Autoset a finite magmon if STRU does not specify a finite one by @WHUweiqingzhou in deepmodeling#3453
• Feature: Add rocm implementation for mgga by @denghuilu in deepmodeling#3479
• Feature: add cg method for lcao basis by @haozhihan in deepmodeling#3473
• Feature&Refactor: multiple values input now is supported by QO by @kirk0830 in deepmodeling#3483

Refactor

• Refactor: delete tmp files in md/relax by @YuLiu98 in deepmodeling#3427
• Refactor: Exx_LRI::cal_exx_elec(Ds) by @PeizeLin in deepmodeling#3429
• Refactor: move rho_mag from Charge into Charge_Mixing, making them independent of each other by @WHUweiqingzhou in deepmodeling#3435
• Refactor：Support custom HexxR to OperatorEXX by @maki49 in deepmodeling#3470

Bug fix

• Fix: bug of training force and stress with DeePKS by @dyzheng in deepmodeling#3444
• Fix: the bug of garbled output by @Zhuxuegang2022 in deepmodeling#3458
• Fix: compare k-lattice in ibz_kpoint only when k-point is generated by Monkhorst-Pack by @maki49 in deepmodeling#3442
• Fix: elpa memory leak by @caic99 in deepmodeling#3472
• Fix: Remove backward-cpp tools by @denghuilu in deepmodeling#3480
• Fix: Fix single precision md bug by @denghuilu in deepmodeling#3481
• Fix : some minor modifications of PAW by @wenfei-li in deepmodeling#3476

Test

• Test: add a UnitTest for AutosetMag in read_atom_position() by @WHUweiqingzhou in deepmodeling#3471
• Test: add precision tests for zeros and derivatives in math sphbes by @jieli-matrix in deepmodeling#3445

Documentation

• Docs: Add instructions on using conda as build env by @caic99 in deepmodeling#3466
• update version to 3.5.1 by @hongriTianqi in deepmodeling#3489

Full Changelog: v3.5.0...v3.5.1

v3.5.0

What's Changed

Features:

• Feature: read in wfc from binary file for PW basis by @YuLiu98 in deepmodeling#3338
• Feature: read rho in G space from binary file in qe format by @YuLiu98 in deepmodeling#3303
• Feature: add a new parameter 'mixing_gg0_min' by @WHUweiqingzhou in deepmodeling#3305
• Feature: Building numerical atomic orbitals from spherical Bessel coefficients by @jinzx10 in deepmodeling#3296
• Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation by @WHUweiqingzhou in deepmodeling#3330
• Feature: change default value of smearing from fixed to gauss by @WHUweiqingzhou in deepmodeling#3337
• Feature : implementing PAW force by @wenfei-li in deepmodeling#3306
• Feature: a promising angle mixing method for non-colinear calculations by @WHUweiqingzhou in deepmodeling#3356
• Feature: enable lcao_in_pw function on present version by @kirk0830 in deepmodeling#3057

Refactors:

• Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin by @dyzheng in deepmodeling#3299
• Refactor: refactor cg interface by @denghuilu in deepmodeling#3293
• Refactor: formatting kpoint information in running_${calculation}.log file and add kpoint reduction information output by @kirk0830 in deepmodeling#3325
• Refactor: add values to hK rather than LM.Hloc in OperatorEXX::contribute_Hk by @maki49 in deepmodeling#3322
• Refactor: Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) by @jingan-181 in deepmodeling#3097
• Refactor: interface between new & old NAO (1/3): NumericalRadial & Numerical_Orbital_Lm by @jinzx10 in deepmodeling#3353
• Refactor: output total pressure by @YuLiu98 in deepmodeling#3360
• Refactor: update toWannier90 interface with psi_initializer_nao by @kirk0830 in deepmodeling#3371

Tests:

• Test: cancel previous runs on new commit pushed by @caic99 in deepmodeling#3288
• Test: modify the reference of 184_PW_BNDKPAR_SDFT_MALL/ALL by @pxlxingliang in deepmodeling#3369

Fixs:

• Fix: bug of PR #3299 by @dyzheng in deepmodeling#3304
• Fix: get_wf with nspin=4 by @dyzheng in deepmodeling#3302
• Fix: fix print Error of nspin with noncolin=1 by @WHUweiqingzhou in deepmodeling#3307
• Fix: cal_ux before init_scf to make first step mag rho consistent by @hongriTianqi in deepmodeling#3308
• Fix: output lambda after lambda_loop by @hongriTianqi in deepmodeling#3317
• Fix: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 by @WHUweiqingzhou in deepmodeling#3328
• Fix: fix default setting of constrain by @hongriTianqi in deepmodeling#3326
• Fix: delete threshold for weight of bands by @dyzheng in deepmodeling#3345
• Fix: uspp bug caused by kpar>1 by @YuLiu98 in deepmodeling#3342
• Fix: setting the highest required cpp standard version by @caic99 in deepmodeling#3277
• Fix: several bugs exceeded the upper limit of int by @PeizeLin in deepmodeling#3341
• Fix test-warnings related to symmetry by @maki49 in deepmodeling#3355
• Fix: move template LCAO_Matrix::set_mat2d() from LCAO_matrix.cpp to LCAO_matrix.hpp by @PeizeLin in deepmodeling#3354
• Fix: Turn off two confusing warnings by @sunliang98 in deepmodeling#3357
• Fix: add a Waring_Quit if LATTICE_VECTORS is missed in STRU for non-latName case by @WHUweiqingzhou in deepmodeling#3359
• Fix: wrong override in veff_lcao, and some error annotations by @dyzheng in deepmodeling#3367
• Fix: gamma_only label calculating error for DeePKS by @dyzheng in deepmodeling#3375
• Fix: autoset cond_nche in sKG by @Qianruipku in deepmodeling#3372
• Fix: non-hermitian problem of h lambda by @hongriTianqi in deepmodeling#3381
• Fix: mismatch of DM with DeePKS in gamma_only case by @dyzheng in deepmodeling#3387
• Fix: memory leak in Gint by @dyzheng in deepmodeling#3399
• Fix: memory leak in tensor_map by @dyzheng in deepmodeling#3405
• Fxi: fix bug in input_test_para.cpp by @WHUweiqingzhou in deepmodeling#3403
• Fix: set default value of out_wannier_unk to false by @dyzheng in deepmodeling#3411

Docs:

• Doc: correct smearing_sigma in doc by @WHUweiqingzhou in deepmodeling#3312
• Docs: correct some typos in docs. by @WHUweiqingzhou in deepmodeling#3348
• Docs: update docs about charge mixing by @WHUweiqingzhou in deepmodeling#3368
• Docs: add Brief Introduction of the Output Files by @WHUweiqingzhou in deepmodeling#3370
• Docs: correct a typo in contributing.md by @WHUweiqingzhou in deepmodeling#3393

Full Changelog: v3.4.4...v3.5.0

v3.4.4

What's Changed

Feature

• a new mixing method for magnetic calculations by @WHUweiqingzhou in deepmodeling#3226
• implement deltaspin for collinear case by @hongriTianqi in deepmodeling#3220
• add interface to paw_force by @wenfei-li in deepmodeling#3238
• implement stress for mgga nspin = 2 by @wenfei-li in deepmodeling#3263
• cond_smear for sKG & Fix: catch_properties.sh by @Qianruipku in deepmodeling#3282

Refactor

• Use hartree-like sum to unify the definition of drho by @WHUweiqingzhou in deepmodeling#3258
• Simplify esolver_of.cpp by @sunliang98 in deepmodeling#3248
• modify all HContainer objects to wrapper case by @dyzheng in deepmodeling#3213
• charge_mixing by @Qianruipku in deepmodeling#3250
• Better zero-finding algorithms for spherical Bessel functions by @jinzx10 in deepmodeling#3269
• add sc_scf_nmin to control min scf steps before spin constraining by @hongriTianqi in deepmodeling#3270
• Newcusolver by @A-006 in deepmodeling#3261
• opitimize performance of Deepks by @dyzheng in deepmodeling#3256
• Structure symmetrization during relax by @maki49 in deepmodeling#3247

Fix

• add float_fftw error message by @denghuilu in deepmodeling#3287
• two bugs in PAW by @wenfei-li in deepmodeling#3217
• optimize the IO of lcao-wfc and charge by @maki49 in deepmodeling#3264
• cuda and rocm bugs by @denghuilu in deepmodeling#3286
• right criterion in Nonlocal Operator for LCAO code by @dyzheng in deepmodeling#3189

Build & Test

• update MKL version for ELPA by @caic99 in deepmodeling#3227
• Toolchain-2023.5-hotfix：LibRI, Libnpy and others link update by @QuantumMisaka in deepmodeling#3224
• change workflows related to intel image to fix the CI errors. by @dyzheng in deepmodeling#3231

New Contributors

• @A-006 made their first contribution in deepmodeling#3261

Full Changelog: v3.4.3...v3.4.4

v3.4.3

What's Changed

Bug fix

• Fix init_wfc=file by @maki49 in deepmodeling#3140
• Fix Psi(T*) by @maki49 in deepmodeling#3056
• Fix: uspp stress bug caused by structure factor by @YuLiu98 in deepmodeling#3155
• Fix&Feature: fix segment fault and unstale of FFTW by @Qianruipku in deepmodeling#3157
• Fix: fix a bug in y direction charge density in nc calculation by @hongriTianqi in deepmodeling#3163
• Fix gpu compiler warnings by @denghuilu in deepmodeling#3172
• Fix: Abnormal energies in z direction mag for an isotropic magnetic system by @hongriTianqi in deepmodeling#3177
• Fix: fix dm output error by @hongriTianqi in deepmodeling#3182
• Fix: fix icpx compilation warnings within wf_atomic.cpp by @denghuilu in deepmodeling#3185
• Fix: fix GPU ut error by @denghuilu in deepmodeling#3186
• Fix : plot-tool dipole.py by @lyb9812 in deepmodeling#3134
• Fix a segment fault in distributing lcao wavefunction by @maki49 in deepmodeling#3191
• Fix: serach_radius is fixed to 0.01 Bohr in test_neighbor by @YuLiu98 in deepmodeling#3202
• Fix an error due to too-small symmetry_prec by @maki49 in deepmodeling#3200
• Fix: memory access out of bound by @caic99 in deepmodeling#3205

Feature & Performance

• Perform: optimize sKG function by @Qianruipku in deepmodeling#3145
• Feature: add initsto_ecut by @Qianruipku in deepmodeling#3149
• modify calling of PAW subroutines when running parallel by @wenfei-li in deepmodeling#3160
• Feature : add initialization of rhoij by @wenfei-li in deepmodeling#3164
• Feature : add mixing of compensation charge by @wenfei-li in deepmodeling#3178
• Feature : CG diagonalization & mixing of dij in PAW by @wenfei-li in deepmodeling#3192
• Feature: Enhance container tensor object by @denghuilu in deepmodeling#3171
• Feature: add wrapper mode for HContainer by @dyzheng in deepmodeling#3162
• Feature: add coulomb potential calculation by @Qianruipku in deepmodeling#3214
• Feature: support double type for CG by @maki49 in deepmodeling#3153
• modify the default of symmetry_prec to 1e-6 by @pxlxingliang in deepmodeling#3175
• modify symmetry_autoclose to true by @pxlxingliang in deepmodeling#3193

Refactor

• Refactor: PW_Basis_Big inherits from PW_Basis_Sup by @YuLiu98 in deepmodeling#3218

Build & Test & Doc

• Build: respect user defined CUDAARCHS by @njzjz in deepmodeling#3166
• Toolchain 2023.5 by @QuantumMisaka in deepmodeling#3196
• Test: upate input_test.cpp by @YuLiu98 in deepmodeling#3197
• Doc: add doc introductions for input/precision flag by @denghuilu in deepmodeling#3176
• Docs: correct scalapack-gvx into scalapack_gvx by @WHUweiqingzhou in deepmodeling#3190
• Build: enable address sanitizer for Intel oneAPI compiler by @caic99 in deepmodeling#3216
• Build: fix torch build on cuda-12 by @caic99 in deepmodeling#3203

Full Changelog: deepmodeling/abacus-develop@v3.4.2...v3.4.3