iodata.formats.cp2klog module¶

CP2K ATOM output file format.

load_one(lit)[source]¶

Load a single frame from a CP2K ATOM outupt file.

Parameters:: lit (LineIterator) – The line iterator to read the data from.
Return type:: dict
Returns:: result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atcorenums, atnums, energy, mo, obasis.

Notes

This function assumes that the following subsections are present in the CP2K ATOM input file, in the section ATOM%PRINT:

&PRINT
  &POTENTIAL
  &END POTENTIAL
  &BASIS_SET
  &END BASIS_SET
  &ORBITALS
  &END ORBITALS
&END PRINT