3.5.12. horton.io.wfn – WFN File format (Gaussian and GAMESS)

horton.io.wfn.load_wfn_low(filename)

Load data from a WFN file into arrays.

Arguments:

filename

The filename of the wfn file.

horton.io.wfn.get_permutation_orbital(type_assignment)

Permute each type of orbital to get the proper order for HORTON.

horton.io.wfn.get_permutation_basis(type_assignment)

Permute the basis functions to get the proper order for HORTON.

Permutation conventions are as follows:

d orbitals:

wfn: [5, 6, 7, 8, 9, 10] HORTON: [5, 8, 9, 6, 10, 7] permute: [0, 3, 4, 1, 5, 2]

f orbitals:

wfn: [11, 12, 13, 17, 14, 15, 18, 19, 16, 20] HORTON: [11, 14, 15, 17, 20, 18, 12, 16, 19, 13] permute: [0, 4, 5, 3, 9, 6, 1, 8, 7, 2]

g orbital:

wfn: [23, 29, 32, 27, 22, 28, 35, 34, 26, 31, 33, 30, 25, 24, 21] HORTON: [21, 24, 25, 30, 33, 31, 26, 34, 35, 28, 22, 27, 32, 29, 23] permute: [14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1, 0]

h orbital:

wfn: [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56] HORTON: [56, 55, 54, 53, 52, 51, 50, 49, 48, 47, 46, 45, 44, 43, 42, 41, 40, 39, 38, 37, 36] permute: [20, 19, 18, 17, 16, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1]

horton.io.wfn.get_mask(type_assignment)

Return array to mask orbital types other than s, 1st_p, 1st_d, 1st_f, 1st_g, 1st_h.

horton.io.wfn.load_wfn(filename, lf)

Load data from a WFN file.

Arguments:

filename

The filename of the wfn file.

lf

An instance of LinalgFactory, used to initialize the wavefunction expansions.

Returns: a dictionary with title, coordinates, numbers, energy, obasis and exp_alpha. May contain exp_beta.