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
.