esipy.indicators

Module Contents

Functions

compute_iring(arr, aom)

Calculation of the Iring aromaticity index.

compute_iring_no(arr, aom)

Calculation of the Iring aromaticity index for correlated wavefunctions.

sequential_mci(arr, aom, partition)

Computes the MCI sequentially by computing the Iring without storing the permutations.

sequential_mci_no(arr, aom, partition)

Computes the MCI for correlated wavefunctions sequentially by computing the Iring without storing the permutations.

multiprocessing_mci(arr, aom, ncores, partition)

Computes the MCI by generating all the permutations for a later distribution along the specified number of cores.

multiprocessing_mci_no(arr, aom, ncores, partition)

Computes the MCI for correlated wavefunctions by generating all the permutations for a later distribution along the specified number of cores.

compute_av1245(arr, aom, partition)

Computes the AV1245 and AVmin indices. Not available for rings smaller than 6 members.

compute_av1245_no(arr, aom, partition)

Computes the AV1245 and AVmin indices for correlated wavefunctions. Not available for rings smaller than 6 members.

compute_pdi(arr, aom)

Computes the PDI for the given 6-membered ring connectivity. Only computed for rings n=6.

compute_pdi_no(arr, aom)

Computes the PDI for the given 6-membered ring connectivity. Only computed for rings n=6.

find_flurefs([partition])

Sets the reference of the FLU index based on the provided partition.

compute_flu(arr, molinfo, aom[, flurefs, partition])

Computes the FLU index.

compute_boa(arr, aom)

Computes the BOA and BOA_c indices.

compute_boa_no(arr, aom)

Computes the BOA and BOA_c indices for correlated wavefunctions.

compute_homer(arr, molinfo[, homerrefs])

Computes the HOMER index.

compute_homa(arr, molinfo[, homarefs])

Computes the HOMA index.

compute_bla(arr, molinfo)

Computes the BLA and BLA_c indices.
esipy.indicators.compute_iring(arr, aom)[source]

Calculation of the Iring aromaticity index.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

The Iring for the given ring connectivity.

Return type

float

esipy.indicators.compute_iring_no(arr, aom)[source]

Calculation of the Iring aromaticity index for correlated wavefunctions.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

The Iring for the given ring connectivity.

Return type

float

esipy.indicators.sequential_mci(arr, aom, partition)[source]

Computes the MCI sequentially by computing the Iring without storing the permutations. Default option if no number of cores is specified.

esipy.indicators.sequential_mci_no(arr, aom, partition)[source]

Computes the MCI for correlated wavefunctions sequentially by computing the Iring without storing the permutations.

esipy.indicators.multiprocessing_mci(arr, aom, ncores, partition)[source]

Computes the MCI by generating all the permutations for a later distribution along the specified number of cores.

esipy.indicators.multiprocessing_mci_no(arr, aom, ncores, partition)[source]

Computes the MCI for correlated wavefunctions by generating all the permutations for a later distribution along the specified number of cores.

esipy.indicators.compute_av1245(arr, aom, partition)[source]

Computes the AV1245 and AVmin indices. Not available for rings smaller than 6 members.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

  • partition (str) – Specifies the atom-in-molecule partition scheme. Options include ‘mulliken’, ‘lowdin’, ‘meta-lowdin’, ‘nao’, and ‘iao’.

Returns

The AV1245 index, the AVmin index, and each of the AV1245 in a list for the output, respectively.

Return type

tuple

esipy.indicators.compute_av1245_no(arr, aom, partition)[source]

Computes the AV1245 and AVmin indices for correlated wavefunctions. Not available for rings smaller than 6 members.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

  • partition (str) – Specifies the atom-in-molecule partition scheme. Options include ‘mulliken’, ‘lowdin’, ‘meta-lowdin’, ‘nao’, and ‘iao’.

Returns

The AV1245 index, the AVmin index, and each of the AV1245 in a list for the output, respectively.

Return type

tuple

esipy.indicators.compute_pdi(arr, aom)[source]

Computes the PDI for the given 6-membered ring connectivity. Only computed for rings n=6.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

The PDI value and each of the DIs in para position.

Return type

tuple

esipy.indicators.compute_pdi_no(arr, aom)[source]

Computes the PDI for the given 6-membered ring connectivity. Only computed for rings n=6.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

The PDI value and each of the DIs in para position.

Return type

tuple

esipy.indicators.find_flurefs(partition=None)[source]

Sets the reference of the FLU index based on the provided partition. The available options are “CC” from benzene, “CN” from pyridine, “BN” from borazine, “NN” from pyridazine and “CS” from thiophene, all obtained from optimized and single-point calculations at HF/6-31G(d) level of theory.

Parameters

partition (str) – Specifies the atom-in-molecule partition scheme. Options include ‘mulliken’, ‘lowdin’, ‘meta-lowdin’, ‘nao’, and ‘iao’.

Returns

Contains the reference DI for each bond.

Return type

dict

esipy.indicators.compute_flu(arr, molinfo, aom, flurefs=None, partition=None)[source]

Computes the FLU index.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

  • molinfo (dict) – Contains the molecular information.

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

  • flurefs (dict, optional) – User-provided references for the FLU index.

  • partition (str, optional) – Specifies the atom-in-molecule partition scheme. Options include ‘mulliken’, ‘lowdin’, ‘meta-lowdin’, ‘nao’, and ‘iao’.

Returns

The FLU value for the given ring connectivity.

Return type

float

esipy.indicators.compute_boa(arr, aom)[source]

Computes the BOA and BOA_c indices.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

Contains the BOA and the BOA_c indices, respectively.

Return type

tuple

esipy.indicators.compute_boa_no(arr, aom)[source]

Computes the BOA and BOA_c indices for correlated wavefunctions.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

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

Returns

Contains the BOA and the BOA_c indices, respectively.

Return type

tuple

esipy.indicators.compute_homer(arr, molinfo, homerrefs=None)[source]

Computes the HOMER index.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

  • molinfo (dict) – Contains the molecular information.

  • homerrefs (dict, optional) – User-provided references for the HOMER index.

Returns

HOMER value for the given ring connectivity.

Return type

float

esipy.indicators.compute_homa(arr, molinfo, homarefs=None)[source]

Computes the HOMA index.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

  • molinfo (dict) – Contains the molecular information.

  • homarefs (dict, optional) – User-provided references for the HOMA index.

Returns

HOMA value for the given ring connectivity.

Return type

float

esipy.indicators.compute_bla(arr, molinfo)[source]

Computes the BLA and BLA_c indices.

Parameters

  • arr (list of int) – Contains the indices defining the ring connectivity.

  • molinfo (dict) – Contains the molecular information.

Returns

Contains the BLA and the BLA_c indices, respectively.

Return type

tuple