Searched refs:w_valence (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_fit.F | 507 w_ener, w_node, w_psir0, w_semi, w_valence, w_virt, wtot local
524 CALL section_vals_val_get(powell_section, "WEIGHT_POT_VALENCE", r_val=w_valence)
665 atom%orbitals%wrefene(k, l, 1) = w_valence
666 atom%orbitals%wrefchg(k, l, 1) = w_valence/100._dp
669 wtot = wtot + atom%weight*(w_valence + w_valence/100._dp)
742 atom%orbitals%wrefene(k, l, 1:2) = w_valence
743 atom%orbitals%wrefchg(k, l, 1:2) = w_valence/100._dp
746 wtot = wtot + atom%weight*2._dp*(w_valence + w_valence/100._dp)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_fit.F | 507 w_ener, w_node, w_psir0, w_semi, w_valence, w_virt, wtot local
524 CALL section_vals_val_get(powell_section, "WEIGHT_POT_VALENCE", r_val=w_valence)
665 atom%orbitals%wrefene(k, l, 1) = w_valence
666 atom%orbitals%wrefchg(k, l, 1) = w_valence/100._dp
669 wtot = wtot + atom%weight*(w_valence + w_valence/100._dp)
742 atom%orbitals%wrefene(k, l, 1:2) = w_valence
743 atom%orbitals%wrefchg(k, l, 1:2) = w_valence/100._dp
746 wtot = wtot + atom%weight*2._dp*(w_valence + w_valence/100._dp)
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