v1.7.0

• New Features
  • Enabling integration with Nvidia cuEST for more efficient evaluation of density fitting J and K matrices.
  • Support Stratmann-impoved Becke grid partition scheme (#702)
• Improvements
  • TDDFT Gradient and NACV batched calculations for FSSH MD
  • Support 'default' key in Grids.atom_grid assignment
  • Support explicit dispersion and nonlocal correlation specification in EDA interface (#719)
  • In TDDFT-FSSH, use x/y and z-vector from the previous step as initial guess (#716)
  • Print HOMO-LUMO gap in SCF iteration (#714)
• Fixes
  • DF-UKS grid pruning
  • Compatable with _smearing_optimize in newest pyscf version
  • Fix insufficient memory issue for DF gradients when handling multiple density matrices (#709)
  • Fix FFTDF divergence for f/g-orbital elements: cp.empty -> cp.zeros
  • Fix int32 overflow in PBC CUDA kernel pointer arithmetic
  • Fix a bug when computing vv10 gradient with grid response and natm == 1 (#734)
  • TagArray bug and workaround in damping and level shift code(#732)
  • fix multigrid vpplocG bug
• API updates
  • Disable density-based grid pruning by default (#715)
  • Disable the MAX_SPACE_INC parameter in TDDFT diagonalization routine (#704)
  • Changed storage of TDDFT XY amplitudes from NumPy arrays to CuPy arrays