v1.4.2

• New Features
  • Raman spectrum calculations.
  • Non-adiabatic coupling vector for time-dependent RKS, including the coupling.
    between ground state and excited states as well as among excited states.
  • DFT+U for molecule and PBC systems.
  • ALMO EDA 2 method.
  • Analytical gradients for TDDFT-ris method.
  • Analytical gradients for PBC k-point DFT.
  • Efficient analytical gradients for PBC Gamma-point DFT using the multigrid algorithm.
  • A custom CuPy memory pool to reduce GPU memory usage.
• Improvements
  • Improved PBC GDF integral computation at the Gamma point, including reduced.
    GPU memory usage and enhanced computational efficiency.
  • Set the J engine as the defult Coulomb matrix algorithm in the direct SCF driver.
  • Efficient Multigrid integral algorithm for various functions in PBC DFT.
    Gamma point computation such as get_nuc, get_pp, and GGA functionals.
  • Supporting xc='HF' setting in DFT.
• Fixes
  • Ensured compatibility with CUDA 12.3.
  • Issues related to the combination of density fitting, PCM solvent, and TDDFT.