esipy.no

Module Contents

Functions

info_no(aom, molinfo[, nfrags])

Prints the initial information for correlated wavefunctions.

deloc_no(aom, molinfo[, fragmap])

Population analysis, localization and delocalization indices for correlated wavefunctions.

arom_no(rings, molinfo, indicators[, mci, av1245, ...])

Output for the aromaticity indices for Natural Orbitals calculations. Will use Fulton's approximation.
esipy.no.info_no(aom, molinfo, nfrags=0)[source]

Prints the initial information for correlated wavefunctions.

Parameters

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

  • molinfo (dict) – Contains the information about the molecule and the calculation.

esipy.no.deloc_no(aom, molinfo, fragmap={})[source]

Population analysis, localization and delocalization indices for correlated wavefunctions.

Parameters

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

  • molinfo (dict) – Contains the information about the molecule and the calculation.

esipy.no.arom_no(rings, molinfo, indicators, mci=False, av1245=False, partition=None, flurefs=None, homarefs=None, homerrefs=None, ncores=1, fragmap=None)[source]

Output for the aromaticity indices for Natural Orbitals calculations. Will use Fulton’s approximation.

Parameters

  • rings (list of lists) – Contains the indices of the atoms in the rings.

  • molinfo (dict) – Contains the information about the molecule and the calculation.

  • indicators (class) – Contains the aromaticity indicators.

  • mci (bool, optional) – If True, the MCI is computed.

  • av1245 (bool, optional) – If True, the AV1245 is computed.

  • partition (str, optional) – Contains the name of the partition.

  • flurefs (dict, optional) – Contains the custom references for the FLU aromaticity index.

  • homarefs (dict, optional) – Contains the custom references for the HOMA aromaticity index.

  • homerrefs (dict, optional) – Contains the custom references for the HOMER aromaticity index.

  • ncores (int, optional) – Number of cores to use in the MCI calculation. By default, 1.