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PySCF v2.5.0 release

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@github-actions github-actions released this 05 Feb 22:39
v2.5.0
6f8ce43
  • Added
    • SA-CASSCF Nonadiabatic Coupling Vectors
    • The to_gpu function to convert pyscf objects to gpu4pyscf objects.
    • 4th, and 5th order XC derivatives.
  • Improved
    • DIIS with damping for gapless systems.
    • CPHF solver with level shift for gapless systems.
    • The memory footprint for rsdf_builder and rsjk_builder.
    • Use UHF natural orbital for RHF chkfile initial guess.
    • Pipek Mezey + Stability check using Jacobi sweep.
    • The conversion between FCI strings and addresses for more than 64 orbitals.
    • The interface to the dftd3 and dftd4 dispersion correction modules.
    • Switch off the sparsity treatment in DFT numerical integration for small system.
    • Lattice-sum cutoff for non-orthogonal cell.
    • Allow turning off AO symmetry for PBC DFT.
  • Fixes
    • cp2k basis parsers
    • k2gamma for dft classes.
    • Mole.magmom attribute serialization error.
    • post-hf Gradients with Cartesian GTOs.
    • Basis order problem in molden.load .
    • PBC DFT Becke grids rounding error.
    • PBC rsdf for un-sorted basis.
    • The get_bands function with k-point symmetry.
Assets 2