Searched refs:sccs_rep (Results 1 – 4 of 4) sorted by relevance
56 sccs_rep, & ! SCCS repulsion free energy component185 qs_energy%sccs_rep = 0.0_dp
248 energy%sccs_rep = 0.0_dp814 energy%sccs_rep = sccs_control%alpha_solvent*cavity_surface837 "SCCS| Repulsion free energy [Hartree]", energy%sccs_rep, &839 cp_unit_from_cp2k(energy%sccs_rep, "kcalmol")
55 sccs_rep, & ! SCCS repulsion free energy component182 qs_energy%sccs_rep = 0.0_dp
248 energy%sccs_rep = 0.0_dp749 energy%sccs_rep = sccs_control%alpha_solvent*cavity_surface772 "SCCS| Repulsion free energy [Hartree]", energy%sccs_rep, &774 cp_unit_from_cp2k(energy%sccs_rep, "kcalmol")