esipy.make_aoms

Module Contents

Functions

make_aoms(mol, mf, partition[, myhf, save])

Build the Atomic Overlap Matrices (AOMs) in the Molecular Orbitals basis. If using Natural Orbitals,
esipy.make_aoms.make_aoms(mol, mf, partition, myhf=None, save=None)[source]

Build the Atomic Overlap Matrices (AOMs) in the Molecular Orbitals basis. If using Natural Orbitals, the HF instance is required as the reference to build the IAO transformation matrix.

Parameters

  • mol (pyscf.gto.Mole) – PySCF Mole object.

  • mf (pyscf.scf.hf.SCF) – PySCF SCF object.

  • partition (str) – String with the name of the partition.

  • myhf (pyscf.scf.hf.SCF, optional) – PySCF SCF object. Required if using Natural Orbitals.

  • save (str, optional) – String with the name of the file to save the AOMs.

Returns

For RESTRICTED calculations, a list with each of the AOMs. For UNRESTRICTED calculations, a list with the alpha and beta AOMs, as [aom_alpha, aom_beta]. For NATURAL ORBITALS calculations, a list with the AOMs and the Natural Orbitals occupation numbers, as [aom, occ].

Return type

list