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