3.5.9. horton.io.molekel – Molekel wavefunction input file format

horton.io.molekel.load_mkl(filename, lf)

Load data from a Molekel file.

Arguments:

filename

The filename of the mkl file.

lf

A LinalgFactory instance.

Returns a dictionary with: coordinates, numbers, obasis, exp_alpha. It may also contain: exp_beta, signs.