esipy.unrest¶
Module Contents¶
Functions¶
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Prints the information of the calculation for unrestricted wavefunctions. |
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Population analysis, localization and delocalization indices for unrestricted, single-determinant calculations. |
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Outputs the aromaticity indices for unrestricted, single-determinant wavefunctions. |
- esipy.unrest.info_unrest(aom, molinfo, nfrags=0)[source]¶
Prints the information of the calculation for unrestricted wavefunctions.
- Parameters
aom (list of matrices) – The Atomic Overlap Matrices (AOMs) in the MO basis.
molinfo (dict) – Contains the information of the molecule and the calculation.
- esipy.unrest.deloc_unrest(aom, molinfo, fragmap={})[source]¶
Population analysis, localization and delocalization indices for unrestricted, single-determinant calculations.
- Parameters
aom (list of matrices) – The Atomic Overlap Matrices (AOMs) in the MO basis.
molinfo (dict) – Contains the information of the molecule and the calculation.
- esipy.unrest.arom_unrest(aom, rings, molinfo, indicators, mci=False, av1245=False, partition=None, flurefs=None, homarefs=None, homerrefs=None, ncores=1, fragmap=None)[source]¶
Outputs the aromaticity indices for unrestricted, single-determinant wavefunctions.
- Parameters
aom (list of matrices) – The Atomic Overlap Matrices (AOMs) in the MO basis.
rings (list of lists) – List containing the atoms in the ring.
molinfo (dict) – Contains the information of the molecule and the calculation.
indicators (class) – Class containing the aromaticity indicators.
mci (bool, optional) – If True, the MCI will be calculated.
av1245 (bool, optional) – If True, the AV1245 will be calculated.
partition (str, optional) – The atomic partition used in the calculation.
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 in the MCI calculation. By default, 1.