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

3.5.2. horton.io.cp2k – CP2K atomic wavefunctions¶