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