3.5.2. horton.io.cp2k – CP2K atomic wavefunctions

horton.io.cp2k.load_atom_cp2k(filename, lf)

Load data from a CP2K ATOM computation.

Parameters:
  • filename (str) – The name of the cp2k out file
  • lf (LinalgFactory) – A linear-algebra factory.
Returns:

results – Contains: obasis, exp_alpha, coordinates, numbers, energy, pseudo_numbers. May contain: exp_beta.

Return type:

dict

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