3.6.8. horton.io.molden – Molden wavefunction input file format¶
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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,obasis,exp_alpha,signs. It may also contain:title,exp_beta.
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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 containtitle,exp_beta.