esipy.atomicfiles

Module Contents

Functions

read_aoms([path])

Reads the AOMs from ESIpy's writeaoms() method or from an AIMAll calculation.

write_aoms(mol, mf, name, aom[, ring, partition])

Writes the input for the ESI-3D code from the AOMs.
esipy.atomicfiles.read_aoms(path='.')[source]

Reads the AOMs from ESIpy’s writeaoms() method or from an AIMAll calculation.

Parameters

path (str) – Path of the directory of the files.

Returns

The AOMs in ESIpy format stored in ‘ESI.aom’.

Return type

list

esipy.atomicfiles.write_aoms(mol, mf, name, aom, ring=None, partition=None)[source]

Writes the input for the ESI-3D code from the AOMs.

Parameters

  • mol (PySCF instance) – Molecule object from PySCF.

  • mf (PySCF instance) – Calculation object from PySCF.

  • name (str) – Name of the calculation.

  • aom (list) – Concatenated list of Atomic Overlap Matrices (AOMs) in the MO basis.

  • ring (list of int, optional) – Connectivity of the atoms in the ring. Can be more than one ring as a list of lists.

  • partition (str, optional) – Partition scheme for the AOMs. Options are “mulliken”, “lowdin”, “meta_lowdin”, “nao”, “iao”.

Returns

None

Generates

  • A ‘_atomicfiles/’ directory with all the files created.

  • A ‘.int’ file for each atom with its corresponding AOM.

  • A ‘name.files’ file with a list of the names of the ‘.int’ files.

  • A ‘name.bad’ file with a standard input for the ESI-3D code.

  • For Natural Orbitals, a ‘name.wfx’ file with the occupancies for the ESI-3D code.