5.49.2. extras.fods.get_localized_orbitals

eminus.extras.fods.get_localized_orbitals(mf, Nspin, loc, Nit=1000, seed=1234)[source]

Generate localized orbitals with additional simple stability analysis.

Same as implemented in PyFLOSIC2.

Reference: J. Chem. Phys. 153, 084104.

Parameters:

  • mf – PySCF SCF object.

  • Nspin – Number of spin states.

  • loc – Localization method.

Keyword Arguments:

  • Nit – Number of tries to get a solution with positive eigenvalues.

  • seed – Seed to initialize the random number generator.

Returns:

Localized occupied orbital coefficients per spin channel.