iodata.formats.molden module

Molden file format.

Many QC codes can write out Molden files, e.g. Molpro, Orca, PSI4, Molden, Turbomole. Keep in mind that several of these write incorrect versions of the file format, but these errors are corrected when loading them with IOData.

dump_one(f, data)[source]

Dump a single frame into a Molden file.

Parameters:

  • f (TextIO) – A writeable file object.

  • data (IOData) – An IOData instance which must have the following attributes initialized: atcoords, atnums, mo, obasis. If the following attributes are present, they are also dumped into the file: atcorenums, title.

Notes

load_one(lit, norm_threshold=0.0001)[source]

Load a single frame from a Molden file.

Parameters:

  • lit (LineIterator) – The line iterator to read the data from.

  • norm_threshold (float) – When the normalization of one of the orbitals exceeds norm_threshold, a correction is attempted or an error is raised when no suitable correction can be found.

Return type:

dict

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atnums, atcorenums, mo, obasis. The following may be loaded if present in the file: title.

prepare_dump(data, allow_changes, filename)[source]

Check the compatibility of the IOData object with the Molden format.

Parameters:

  • data (IOData) – The IOData instance to be checked.

  • allow_changes (bool) – Whether conversion of the IOData object to a compatible form is allowed or not.

  • filename (str) – The file to be written to, only used for error messages.

Return type:

IOData

Returns:

data – The given IOData object or a shallow copy with some new attributes.

Raises: