Skip to content

PySCF v2.4.0 release
Compare
Choose a tag to compare
@github-actions github-actions released this 19 Oct 06:41
v2.4.0
1007524
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.
  • Added
    • Mulliken population analysis for KGHF.
    • Interface to libmsym (https://github.com/mcodev31/libmsym) for handeling non-abelian symmetry.
    • A variant of the Hückel initial SCF guess.
    • PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
    • PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
    • NVT Molecular Dynamics.
    • Gaussian charge model for int1e_grids.
    • GHF with fractional occupancy.
    • FCIDUMP for MCSCF orbitals.
    • DF-CCSD and frozen core for FNO-CCSD.
    • multi-collinear functional for PBC DFT.
    • non-local functional (VV10) for PBC DFT.
    • "undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
    • Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
    • Merged ECP and PP parser. PP can be assigned to Mole object directly.
    • C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
  • Improved
    • Performance of the gradients of nuclear repulsion energy.
    • JK builder for short-range ERIs.
    • The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
    • The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
    • The layout of various MCSCF classes.
    • New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
    • SCF smearing method.
    • Make Mole and Cell object picklable.
  • Fixes
    • supercell symmetry.
    • NAO orbital localization.
    • Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
    • Bugs in FCI for num. orbitals >= 64.
    • PBC empty cell error.
    • The edge case CAS(2,2) for Selected CI.
    • Dimension issue in PBC-GDF cderi tensor.
    • Assume 46 and 78 core configurations to be f-in-valence.
Assets 2