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