esipy.rest

Module Contents

Functions

info_rest(aom, molinfo[, nfrags])

Print the information of the molecule and the calculation.

deloc_rest(aom, molinfo[, fragmap])

Population analysis, localization and delocalization indices for restricted, single-determinant calculations.

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

Output for the aromaticity indices for restricted, single-determinant calculations.
esipy.rest.info_rest(aom, molinfo, nfrags=0)[source]

Print the information of the molecule and the calculation.

Parameters

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

  • molinfo – Information about the molecule and the calculation.

Type

molinfo: dict

esipy.rest.deloc_rest(aom, molinfo, fragmap={})[source]

Population analysis, localization and delocalization indices for restricted, single-determinant calculations.

Parameters

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

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

esipy.rest.arom_rest(rings, molinfo, indicators, mci=False, av1245=False, flurefs=None, homarefs=None, homerrefs=None, ncores=1, fragmap=None)[source]

Output for the aromaticity indices for restricted, single-determinant calculations.

Parameters

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

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

  • indicators (class) – Class containing the indicators for each ring.

  • mci (bool, optional) – Boolean to compute the MCI.

  • av1245 (bool, optional) – Boolean to compute the AV1245.

  • flurefs (dict, optional) – Dictionary with custom references for the FLU.

  • homarefs (dict, optional) – Dictionary with custom references for the HOMA.

  • homerrefs (dict, optional) – Dictionary with custom references for the HOMER.

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