3.5.8. horton.io.molden – Molden wavefunction input file format

horton.io.molden.load_molden(filename, lf)

Load data from a molden input file.

Arguments:

filename
The filename of the molden input file.
lf
A LinalgFactory instance.

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

horton.io.molden.dump_molden(filename, data)

Write data to a file in the molden input format.

Arguments:

filename
The filename of the molden input file, which is an output file for this routine.
data
An IOData instance. Must contain coordinates, numbers, obasis, exp_alpha. May contain title, pseudo_numbers, exp_beta.