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