tangelo.problem_decomposition.electron_localization package

Submodules

tangelo.problem_decomposition.electron_localization.iao_localization module

Perform IAO localization.

The orbital localization of the canonical orbitals using Intrinsic Atomic Orbitals (IAO) localization is done here. pyscf.lo is used.

Note that minimal basis cannot be used for IAO because the idea of IAO is to map on minao minimal basis set.

For details, refer to:

    1. Knizia, JCTC 9, 4834-4843 (2013).

tangelo.problem_decomposition.electron_localization.iao_localization.iao_localization(mol, mf)

Localize the orbitals using IAO localization.

Parameters:

  • mol (pyscf.gto.Mole) – The molecule to simulate.

  • mf (pyscf.scf.RHF) – The mean field of the molecule.

Returns:

numpy.array – The localized orbitals (float64).

tangelo.problem_decomposition.electron_localization.meta_lowdin_localization module

Perform Meta-Löwdin localization.

The orbital localization of the canonical orbitals using Meta-Löwdin localization is done here. pyscf.lo is used.

For details, refer to:

    1. Sun et al., JCTC 10, 3784-3790 (2014).

tangelo.problem_decomposition.electron_localization.meta_lowdin_localization.meta_lowdin_localization(mol, mf)

Localize the orbitals using Meta-Löwdin localization.

Parameters:

  • mol (pyscf.gto.Mole) – The molecule to simulate.

  • mf (pyscf.scf.RHF) – The mean field of the molecule.

Returns:

numpy.array – The localized orbitals (float64).

tangelo.problem_decomposition.electron_localization.nao_localization module

Perform NAO localization.

The orbital localization of the canonical orbitals using Natural Atomic Orbital localization is done here. pyscf.lo is used.

For details, refer to:

  • Alan E. Reed, Robert B. Weinstock, and Frank Weinhold. Natural population analysis. J. Chem. Phys., 83(2):735-746, 1985.

tangelo.problem_decomposition.electron_localization.nao_localization.nao_localization(mol, mf)

Localize the orbitals using NAO localization.

Parameters:

  • mol (pyscf.gto.Mole) – The molecule to simulate.

  • mf (pyscf.scf) – The mean field of the molecule.

Returns:

numpy.array – The localized orbitals (float64).

Module contents