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