v3.4.0

Feature

• kinetic energy modification in vc-md by @YuLiu98 in deepmodeling#2908
• output wfc lcao in binary format by @hongriTianqi in deepmodeling#2931
• implement PAW by @wenfei-li in deepmodeling#2941
• Band-first Psi by @maki49 in deepmodeling#2938
• support uspp in upf201 format by @YuLiu98 in deepmodeling#2982
• add submodule libpaw_interface by @wenfei-li in deepmodeling#3018
• initialize planewave basis wavefunction by numerical atomic orbitals by @kirk0830 in deepmodeling#2983
• functions needed by uspp by @YuLiu98 in deepmodeling#3026
• Add binary (unformatted) file support for UNK file output in Wannier90 interface by @Liu-RX in deepmodeling#3036

Refactor

• use openMP in rhog_symmetry by @Satinelamp in deepmodeling#2915
• Add compare atom symbol between orbital file and pseudo *.upf file by @Zhuxuegang2022 in deepmodeling#2940
• update default value of chg_extrap by @YuLiu98 in deepmodeling#2964
• Use complex type as the template argument for PW calculation by @denghuilu in deepmodeling#2965
• add memstat for TwoCenterTable & make new two-center method a compiler option by @jinzx10 in deepmodeling#3003
• better management of SphericalBesselTransformer by @jinzx10 in deepmodeling#2981
• use HContainer to reconstruct Hamiltonian and DensityMatrix in LCAO code by @dyzheng in deepmodeling#2985

Build

• Toolchain 2023.4 by @QuantumMisaka in deepmodeling#2966
• Build(deps): Bump docker/setup-buildx-action from 2 to 3 by @dependabot in deepmodeling#2987
• Build(deps): Bump docker/metadata-action from 4 to 5 by @dependabot in deepmodeling#2991
• Build(deps): Bump docker/build-push-action from 4 to 5 by @dependabot in deepmodeling#2990
• Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4 by @dependabot in deepmodeling#2989
• Build(deps): Bump actions/checkout from 3 to 4 by @dependabot in deepmodeling#2988
• CI: update submodules ahead of building phase by @caic99 in deepmodeling#3006
• remove submodule libpaw_interface by @wenfei-li in deepmodeling#3005
• Feature&Fix: Reintroduce ROCm Support to ABACUS by @denghuilu in deepmodeling#3011
• Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4 by @dependabot in deepmodeling#3012
• Build(deps): Bump docker/login-action from 2 to 3 by @dependabot in deepmodeling#3013

Fix

• format elecstate_print and time statistics output by @kirk0830 in deepmodeling#2902
• only rank 0 write time to json file by @pxlxingliang in deepmodeling#2939
• file-comparing reference update by @jinzx10 in deepmodeling#2948
• If SCF unconverge in relax metod, there will be give a waring by @Zhuxuegang2022 in deepmodeling#2950
• resolve the too-strict diagonalization convergence criteria for NSCF calculation by @Liu-RX in deepmodeling#2926
• leak fix by @jinzx10 in deepmodeling#2959
• electrostatic potential by @YuLiu98 in deepmodeling#2980
• fix the efficiency problem in wannier90 interface by @Liu-RX in deepmodeling#2961
• remove RI-related warning with non-intel compiler by @maki49 in deepmodeling#2992
• INPUT parameter dft_functional with any upper or lower letter by @PeizeLin in deepmodeling#2963
• modify the CMakeLists to ensure the successful compilation of abacus_pw_serial by @haozhihan in deepmodeling#2971
• correct algorithm of using openmp in rhog_symmetry function by @Satinelamp in deepmodeling#2977
• deepks output stress label with symmetry=1 by @dyzheng in deepmodeling#2995
• Undefined behavior within Vector3 by @jinzx10 in deepmodeling#3010
• add unit information to doc by @jinzx10 in deepmodeling#3020
• md restart mode by @YuLiu98 in deepmodeling#3009
• fix various deepks memory leak by @jinzx10 in deepmodeling#3021
• compiling error with icpx by @dyzheng in deepmodeling#3032
• fix bug in Output_DM by @WHUweiqingzhou in deepmodeling#3035
• Fix: refactor of ESolver_KS_PW::init_after_vc with new psi initializer by @kirk0830 in deepmodeling#3031

Test

• add theoretical accuracy test code by @grysgreat in deepmodeling#2894
• To update the 'tests/integrate/clean.sh' script to include the featur… by @Zhuxuegang2022 in deepmodeling#2969
• add precision tests for sphbesj by @jieli-matrix in deepmodeling#2958
• Test: Add 110_PW_SY_symmetry_12K to test multiple k points for symmetry by @Liu-RX in deepmodeling#3023
• Test: precision tests for Simpson Integrals by @jieli-matrix in deepmodeling#3028

Docs

• Correct the description of smearing_sigma_temp. by @sunliang98 in deepmodeling#2933
• update LibRI and LibComm url by @PeizeLin in deepmodeling#2942
• do not remove abacus codes in Dockerfile by @pxlxingliang in deepmodeling#2937
• update issue template by @hongriTianqi in deepmodeling#2929
• correct the reference of example/bsse/water by @pxlxingliang in deepmodeling#2954
• update docs related to fire by @YuLiu98 in deepmodeling#2952
• update version number by @hongriTianqi in deepmodeling#3030

New Contributors

• @dependabot made their first contribution in deepmodeling#2987

Full Changelog: deepmodeling/abacus-develop@v3.3.4...v3.4.0

v3.3.4 (2023/09/11)

What's Changed

Feature

• Feature: output the time cost of each record function to time.json by @pxlxingliang in #2875
• Feature: add abacus toolchain by @QuantumMisaka in #2857
• Feature: link with libpaw_interface by @wenfei-li in #2878
• Feature: support symmetry=0 for exx by @maki49 in #2868
• Feature: add Block-PCG support for ABACUS based on container::Tensor by @denghuilu in #2896
• Feature : support PAW in PW calculations (in progress) by @wenfei-li in deepmodeling#2891

Refactor

• Refactor: add a function to return the data pointer of DMK[ik] by @WHUweiqingzhou in #2874
• Refactor: refactor module_container by @denghuilu in #2876
• Refactor: update the initialization method of temperature by @YuLiu98 in #2895
• Refactor: new two-center integral by @jinzx10 in #2904
• Refactor: move atom_in.h from surchem to base by @Zhuxuegang2022 in deepmodeling#2919
• Refactor: move "hPsi-call-act" procedure from OperatorPW into basic Operator and redesign act() interface by @maki49 in deepmodeling#2912

Bug Fix

• Fix: a new formatter library (issue #2601 and #2606) by @kirk0830 in #2859
• Fix: wrong results of wannier function by @Qianruipku in #2887
• Fix: output W90 in lcao basis calculation by @hongriTianqi in #2888
• Fix: update gnu-toolchain setup by @QuantumMisaka in #2893
• Fix: link bug of install_elpa.sh by @QuantumMisaka in #2900
• Fix: solve issue #2909 by @Liu-RX in #2910
• Fix: the repeat of r_radial in abfs_ccp at abfs' cutoff by @maki49 in #2916
• Fix: probable installation error by @QuantumMisaka in #2903
• Fix: bugs of reading STRU ABFS_ORBITAL when NPROC>1 or RPA by @PeizeLin in #2882
• Fix: stick to strict floating model with intel compilers by @jinzx10 in deepmodeling#2927

Test

• Test: fix warning in 107_PW_outWfcR by @hongriTianqi in #2873

Docs

• Doc: update issue templates by @hongriTianqi in #2877
• Doc: update installation guide with cuda by @maki49 in #2907
• Doc: add task list in issue templates by @hongriTianqi in deepmodeling#2918

Full Changelog

v3.3.3...v3.3.4

v3.3.3 (2023/08/28)

What's Changed

Feature

• Feature : add paw_vnl_psi and test by @wenfei-li in deepmodeling#2839
• Feature : add paw_nl_psi and test by @wenfei-li in deepmodeling#2845
• Feature: design a new class DensityMatrix by @WHUweiqingzhou in deepmodeling#2832

Refactor

• Refactor: add Ekinetic_new and Nonlocal_new and split constructor and allocater of BaseMatrix/AtomPair/HContainer by @dyzheng in deepmodeling#2827

Bug Fix

• Fix: Support to output the electrostatic potential in OFDFT calculation. by @sunliang98 in deepmodeling#2818
• Fix: Support cell-relax with OFDFT. by @sunliang98 in deepmodeling#2856
• Fix: PBE loop when in INPUT dft_functional==HF by @PeizeLin in deepmodeling#2850

Test

• Test: improve sparse_matrix_test by TYPED_TEST by @hongriTianqi in deepmodeling#2834

Docs

• Docs: add documents about how to run unit tests by @hongriTianqi in deepmodeling#2836

Full Changelog

v3.3.2...v3.3.3

v3.3.2

What's Changed

Feature

• Feature: add a parameter symmetry_autoclose to control the behavior when symmetry error occurs by @maki49 in deepmodeling#2740
• Feature : added paw_cell_libpaw and test by @wenfei-li in deepmodeling#2815

Refactor

• Refactor: remove redundant code xc_functional_vxc.cpp by @Satinelamp in deepmodeling#2756
• Refactor: Two center integral implemented in module_nao by @jinzx10 in deepmodeling#2757
• Refactor: CubicSpline class stores derivatives instead of polynomial coefficients by @jinzx10 in deepmodeling#2772
• Refactor: add UnitTests and new functions and OverlapNew operator with HContainer by @dyzheng in deepmodeling#2777
• Refactor: remove a useless head file in cal_dm.h by @WHUweiqingzhou in deepmodeling#2774
• Refactor: make vl_grid_to_2D and Gint_inout independent of LCAO_Matrix by @maki49 in deepmodeling#2758
• Refactor: make RealGauntTable singleton by @jinzx10 in deepmodeling#2789
• Refactor: new CubicSpline interface by @jinzx10 in deepmodeling#2800
• Refactor: add UnitTests for OverlapNew with SOC case and optimize performance of HContainer by @dyzheng in deepmodeling#2786
• Refactor: Implement read and write dmk with a UnitTest by @WHUweiqingzhou in deepmodeling#2809

Bug Fix

• Fix: add a initialization of lmaxmax in UnitTests cell_unitcell_test_setupcell by @WHUweiqingzhou in deepmodeling#2767
• Fix: check atom types consistency between STRU and DP model by @YuLiu98 in deepmodeling#2770
• Fix: Add cuda arch 3.5 compilation support for ABACUS by @denghuilu in deepmodeling#2794
• Fix: bug in print_PAOs() by @YuLiu98 in deepmodeling#2790
• Fix: autoset bx/by/bz when set nx/ny/nz manually by @hongriTianqi in deepmodeling#2791
• Fix FileNotFoundError in unit test io_bessel_basis by @kirk0830 in deepmodeling#2811
• Fix: wrong stress results of scan when NPROC_IN_POOLS is large by @Qianruipku in deepmodeling#2814
• Fix: out_mat_t does not work by @hongriTianqi in deepmodeling#2826

Test

• Test: add a parallel script for parallel_2d_test by @hongriTianqi in deepmodeling#2764
• Test: add parallel scripts for parallel_orbitals unit tests by @hongriTianqi in deepmodeling#2778
• Test: add a unit test to constructor SR from reading csr file by @hongriTianqi in deepmodeling#2780
• Test: fix timer.cpp to avoid multiple intel unit tests failure by @hongriTianqi in deepmodeling#2819
• Test: add a unit test for zhegv in lapack_connector by @hongriTianqi in deepmodeling#2796

Docs

• Docs: update conda-forge docs by @caic99 in deepmodeling#2784
• Docs: add explanation of modules in source directory by @hongriTianqi in deepmodeling#2787

Full Changelog: v3.3.1...v3.3.2

v3.3.1 (2023/07/28)

What's Changed

Feature

• added paw_atom class and test by @wenfei-li in deepmodeling#2731
• added accumulate_rhoij by @wenfei-li in deepmodeling#2734
• add energy output in lj/dp by @YuLiu98 in deepmodeling#2737
• New method to dynamically change symmetry_prec during cell-relax by @maki49 in deepmodeling#2736
• support reusing blacs_ctxt in Parallel_2D::set_desc by @maki49 in deepmodeling#2744
• Add a output interface for hcontainer and a sparse matrix class for CSR io by @hongriTianqi in deepmodeling#2745
• Add CSR file reader classes in module_io by @hongriTianqi in deepmodeling#2754

Refactor

• rename and privatize index mapping arrays in Parallel_2D; simplify deepks interfaces by @maki49 in deepmodeling#2697
• Gaunt table implemented for module_nao by @jinzx10 in deepmodeling#2704
• implementation of two-center integral table in module_nao by @jinzx10 in deepmodeling#2710
• separate 2d-to-grid operation from Local_Orbital_Charge into an independent class DMgamma_2dtoGrid by @maki49 in deepmodeling#2748
• input model rewritten by @grysgreat in deepmodeling#2671

Bug Fix

• charge extrapolation in sdft-md by @YuLiu98 in deepmodeling#2733
• an assert in symmetry by @maki49 in deepmodeling#2720
• bug when using scan with kpar > 1 by @Qianruipku in deepmodeling#2735
• error in specific situations refers to 2208 by @dyzheng in deepmodeling#2742
• update code for S(t+dt/2) by @lyb9812 in deepmodeling#2753
• change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate the output Hexx(R) errors for few k-points by @PeizeLin in deepmodeling#2749
• DeePKS for nspin = 2 and gamma point by @wenfei-li in deepmodeling#2755
• fix the atom sequence check in module_cell/read_atoms.cpp (issue #2721) by @kirk0830 in deepmodeling#2739

Test

• simplify compiling ucell info in UNIT tests by @hongriTianqi in deepmodeling#2747

Docs

• fix dead links for vdw-d3 by @caic99 in deepmodeling#2741
• add some details of UnitTest and Converge in Documentation by @WHUweiqingzhou in deepmodeling#2752

New Contributors

• @WHUweiqingzhou made their first contribution in deepmodeling#2752
• @grysgreat made their first contribution in deepmodeling#2671

Full Changelog: v3.3.0...v3.3.1

v3.3.0

What's Changed

Feature

• restart for tddft by @lyb9812 in deepmodeling#2628
• enable the reading of mismatched charge density by @YuLiu98 in deepmodeling#2668
• Implementation of PAW in ABACUS by @wenfei-li in deepmodeling#2633
• new tools for developers "module_hcontainer" , used for LCAO code by @dyzheng in deepmodeling#2578
• enable charge extrapolation for mismatched grids in vc-md by @YuLiu98 in deepmodeling#2681
• implementation of PAW by @wenfei-li in deepmodeling#2694
• submodule LibRI updated by @PeizeLin in deepmodeling#2712

Refactor

• remove "using namespace std" in module_ao by @Satinelamp in deepmodeling#2647
• restrict flags that do not comply with nvcc requirements by @denghuilu in deepmodeling#2619
• add quadrature method for spherical Bessel transform by @jinzx10 in deepmodeling#2678
• remove "using namespace std" by @Satinelamp in deepmodeling#2660
• usability enhancement of RadialCollection class by @jinzx10 in deepmodeling#2687
• Enable the container tensor by default by @denghuilu in deepmodeling#2673
• refactor Parallel_Orbitals by @maki49 in deepmodeling#2692
• more grid type support for NumericalRadial & new sphbesj by @jinzx10 in deepmodeling#2693
• remove "using namespace std" in module_io by @Satinelamp in deepmodeling#2685
• remove warning in chg extrapolation by @YuLiu98 in deepmodeling#2718
• split form for outputfile of HS matrix and wfc by @lyb9812 in deepmodeling#2612

Bug fix

• restore DM output file name to SPIN1_DM by @hongriTianqi in deepmodeling#2658
• the judgment in examples/out_s_multik/run.sh by @pxlxingliang in deepmodeling#2662
• add warning for gamma_only in tddft by @lyb9812 in deepmodeling#2664
• Simpson's integration for uneven intervals by @jinzx10 in deepmodeling#2669
• output numerical descriptor into STRU when needed by @YuLiu98 in deepmodeling#2670
• bug when smearing is fixed and npin is 2 by @pxlxingliang in deepmodeling#2679
• set defualt of bx/y/z to 1 when calculation is get_wf by @pxlxingliang in deepmodeling#2677
• change WARNING_QUIT() from exit(0) to exit(1). by @baixiaokuang in deepmodeling#2684
• Bump cuda base image version by @caic99 in deepmodeling#2698
• bug in soc without noncolin by @dyzheng in deepmodeling#2696
• symmetry-increasing case in cell-relax by @maki49 in deepmodeling#2700
• the case that the symmetry decrease then increase in cell-relax by @maki49 in deepmodeling#2713
• Replace the ignore function in READ_VALUE with getline. by @sunliang98 in deepmodeling#2717
• deepks compile error provided libnpy path by @maki49 in deepmodeling#2706
• a numerical error leading to symmetry bug by @maki49 in deepmodeling#2705

Test

• UnitTest for module_surchem by @sunml99 in deepmodeling#2630
• increase nbands to 16 in some cases to enable parallel run with 16 cores by @pxlxingliang in deepmodeling#2657
• add integrated tests for lcao md_prec_level = 2 by @YuLiu98 in deepmodeling#2631
• UnitTest for module_surchem/cal_vcav and cal_vel by @sunml99 in deepmodeling#2675
• UT for force/stress_symmetry and rearrangement by @maki49 in deepmodeling#2686
• correct the filename in examples/wfc/lcao_ienvelop_Si2/run.sh by @pxlxingliang in deepmodeling#2688
• fix a ut without installing support files by @hongriTianqi in deepmodeling#2691
• Adjust and add more unit tests for module_neighbor by @hongriTianqi in deepmodeling#2714

Full Changelog: v3.2.5...v3.3.0

v3.2.5

Feature:

• add the output of E_KS(sigma->0) by @Chentao168 in deepmodeling#2571
• Add get_value and inner_most_ptr method for container by @denghuilu in deepmodeling#2620

Refactor

• use rho/kin_r rather than Charge in Gint_inout interface by @maki49 in deepmodeling#2591
• move GlobalC::GridD from global_fp.h to sltk_grid_driver.h by @hongriTianqi in deepmodeling#2584
• new class "RadialSet" and "AtomicRadials" for module_nao by @jinzx10 in deepmodeling#2585
• move write_potential to ModuleIO by @hongriTianqi in deepmodeling#2582
• output efermi in pw basis by @YuLiu98 in deepmodeling#2604
• new class "BetaRadials" and "RadialCollection" for module_nao by @jinzx10 in deepmodeling#2610
• Add an unified function to output SCF convergence and fermi energy by @pxlxingliang in deepmodeling#2618
• Remove unnecessary template variables from module esolver. by @denghuilu in deepmodeling#2621
• remove "using namespace std" to avoid namespace pollution by @Satinelamp in deepmodeling#2644

Bug fix

• an error message in symmetry by @maki49 in deepmodeling#2594
• bug that scf executes relax_step by @Qianruipku in deepmodeling#2595
• RPA_LRI::cal_postSCF_exx() by @PeizeLin in deepmodeling#2598
• recover c++11 compatibility of module_nao by @jinzx10 in deepmodeling#2599
• compiling warning by both Intel and GNU compilers by @dyzheng in deepmodeling#2609
• optimized printing of start magnetization by @dyzheng in deepmodeling#2605
• set bessel_nao_rcut as rcut by @YuLiu98 in deepmodeling#2625
• fix error of Tensor::inner_most_ptr function by @denghuilu in deepmodeling#2637

Test

• UnitTest for dnrm2 by @SeptemberMy in deepmodeling#2590
• UnitTest for module_tddft by @lyb9812 in deepmodeling#2580
• add module_io/bessel_basis unit test by @kirk0830 in deepmodeling#2614
• add a CI test for out_mat_t and out_mat_dh by @hongriTianqi in deepmodeling#2613

Docs

• Update faq.md by @ouqi0711 in deepmodeling#2581
• update phonopy doc by @1041176461 in deepmodeling#2603
• update documentation of input parameters for four parts by @dyzheng in deepmodeling#2530
• small fix in the description of exx paras by @maki49 in deepmodeling#2623
• fix the installation of ase by @Chentao168 in deepmodeling#2624

Full Changelog: v3.2.4...v3.2.5

v3.2.4

What's Changed

Refactor

• Add scf_thr_type to choose the convergence criterion of scf calculation. by @sunliang98 in deepmodeling#2470
• add getter functions for elecstate energy terms by @hongriTianqi in deepmodeling#2480
• new class "NumericalRadial" for numerical radial functions by @jinzx10 in deepmodeling#2471
• remove GlobalCs: bigpw, rhopw from module_gint and GridT entirely by @maki49 in deepmodeling#2485
• add an interface function for LCAO_deepks by @hongriTianqi in deepmodeling#2517
• simplify out_dos logic in esolver_ks_lcao by @hongriTianqi in deepmodeling#2519
• remove GlobalC in module_hamilt_lcao by @haozhihan in deepmodeling#2529
• remove part of Global classes by @Qianruipku in deepmodeling#2537
• EXX: pack EXX-process to Exx_LRI_Interface and remove GlobalC::exx_lri by @maki49 in deepmodeling#2542
• rename ienvelope and istate to get_wf and get_pchg by @YuLiu98 in deepmodeling#2548
• more boundary condition support for cubic spline by @jinzx10 in deepmodeling#2540
• move cal_nelec from class Charge to UnitCell by @hongriTianqi in deepmodeling#2575
• add an output interface class by @hongriTianqi in deepmodeling#2562

Bug fix

• bug fixed for bandgap output in nupdown=1 case by @ouqi0711 in deepmodeling#2494
• correct the date of commit outputted in log by @pxlxingliang in deepmodeling#2502
• somewhere produces unnecessary warnings in complile by @maki49 in deepmodeling#2536
• bugs in NAO generation by @YuLiu98 in deepmodeling#2555
• correct the file name in examples/XXX/XXX/run.sh by @pxlxingliang in deepmodeling#2566
• abacus hang when nbands < ncpu by @Satinelamp in deepmodeling#2557
• fix readthedocs searching by @caic99 in deepmodeling#2499

Test

• add integrate tests for exx by @PeizeLin in deepmodeling#2478
• add integrate tests for exx by @PeizeLin in deepmodeling#2484
• Add Unit test for elecstate_energy.cpp by @hongriTianqi in deepmodeling#2486
• add unit test for elecstate_pw.cpp by @hongriTianqi in deepmodeling#2477
• add unit test for pot_base class by @hongriTianqi in deepmodeling#2491
• add unit test for potential_new.cpp by @hongriTianqi in deepmodeling#2495
• update result.ref due to the change of iweight function by @YuLiu98 in deepmodeling#2553
• add unit test for charge.cpp by @hongriTianqi in deepmodeling#2527
• UnitTest for SetMixing by @SeptemberMy in deepmodeling#2560
• add CI cases for kinetic energy density output by @hongriTianqi in deepmodeling#2572
• add an issue template for tests by @caic99 in deepmodeling#2579

Docs and sample jobs

• Update the parameters about Electronic Structure and OFDFT. by @sunliang98 in deepmodeling#2505
• update parameters in the relax module by @Liu-RX in deepmodeling#2507
• update parameters in SDFT and conductivities by @Qianruipku in deepmodeling#2510
• update the description of System variables in input-main.md by @haozhihan in deepmodeling#2521
• update the description of VDW parameters in input-main.md by @pxlxingliang in deepmodeling#2518
• change positions of unit and default in relax module of input-main.md by @Liu-RX in deepmodeling#2514
• modify input parameters for symmetry and Exx by @maki49 in deepmodeling#2503
• update parameters of deepks and implict solvation model by @hongriTianqi in deepmodeling#2504
• update parameters in the output module by @YuLiu98 in deepmodeling#2509
• update parameters in the md module by @YuLiu98 in deepmodeling#2516
• update the parameters about debugging by @denghuilu in deepmodeling#2528
• Update the parameters about DFT+U and Electric field and dipole correction by @lauthirteen in deepmodeling#2506
• Update the docs of TDDFT and ShengBTE, and rename E_demet by @Chentao168 in deepmodeling#2534
• Further update the parameters about Electronic Structure and OFDFT by @sunliang98 in deepmodeling#2515
• update Hybrid functional in docs/advanced/scf/construct_H.md by @PeizeLin in deepmodeling#2538
• update the documentation for NAO-related variables in input by @jinzx10 in deepmodeling#2561
• add explanation of input variable out_dm1 by @wenfei-li in deepmodeling#2568
• update version by @pxlxingliang in deepmodeling#2588

New Contributors

• @lauthirteen made their first contribution in deepmodeling#2506

Full Changelog: v3.2.3...v3.2.4

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

v3.2.2

What's Changed

Feature

• Feature: enable append output mode for Mulliken charge in md by @YuLiu98 in deepmodeling#2261
• Feature: Add new container implementation for ABACUS. by @denghuilu in deepmodeling#2304

Refactor

• Refactor: Use a unified function to output charge density and potential in real space. by @sunliang98 in - deepmodeling#2203
• Refactor: update md restart mode by @YuLiu98 in deepmodeling#2236
• Refactor: Fix the effective digits in .cube file. by @sunliang98 in deepmodeling#2276
• Refactor: delete GlobalC in module_relax/relax_old by @YuLiu98 in deepmodeling#2335
• Refactor: delete unused code in src_ri ; remove GlobalC in module_ri, src_ri by @maki49 in deepmodeling#2325

Bug fix

• Bug fix: minor bug fixed for deepks stress calculation by @ouqi0711 in deepmodeling#2260
• Fix: bug of dSpherical_Bessel_dx function by @Qianruipku in deepmodeling#2240
• fix memory leak problem of class Record_adj by @lcclcc233 in deepmodeling#2294
• Fix blas connector in LibRI, then comment zdotc out in module_base by @maki49 in deepmodeling#2193
• Fix the error when using DFT+U without setting ks_solver by @Satinelamp in deepmodeling#2319

Test

• Test: unit tests for module_symmetry (part 1) by @maki49 in deepmodeling#2223
• Test: add a serial UT for pw_basis_k by @hongriTianqi in deepmodeling#2257
• Test:UnitTest for OMP_PARALLEL and TRY_OMP_PARALLEL by @SeptemberMy in deepmodeling#2239
• Test: add UT for write_wfc_nao by @hongriTianqi in deepmodeling#2279
• Test: add a serial ut for nscf_band by @hongriTianqi in deepmodeling#2277
• Test: complete unit test of functions in global_file by @kirk0830 in deepmodeling#2327
• Test: add a ut for function in read_wfc_nao by @hongriTianqi in deepmodeling#2329

New Contributors

• @xuan112358 made their first contribution in deepmodeling#2255
• @lcclcc233 made their first contribution in deepmodeling#2294

Full Changelog: v3.2.1...v3.2.2