3.5.12. horton.io.wfn
– WFN File format (Gaussian and GAMESS)¶
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horton.io.wfn.
load_wfn_low
(filename)¶ Load data from a WFN file into arrays
Arguments:
- filename
- The filename of the wfn file.
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horton.io.wfn.
setup_permutation1
(type_assignment)¶ Permutes each type of orbital to get the proper order for HORTON
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horton.io.wfn.
setup_permutation2
(type_assignment)¶ Permutes 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]
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horton.io.wfn.
setup_mask
(type_assignment)¶ Masking orbital types other than s, the_first_p, the_first_d, the_first_f, the_first_g, the_first _h
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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
,obasis
andexp_alpha
. May containexp_beta
.