3.6.2. `horton.io.cp2k` – CP2K atomic wavefunctions¶

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

Load data from a CP2K ATOM computation

Arguments:

filename: The name of the cp2k out file

Returns a dictionary with obasis, exp_alpha, coordinates, numbers, energy, pseudo_numbers. The dictionary may also contain: exp_beta.

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

3.6.2. `horton.io.cp2k` – CP2K atomic wavefunctions¶