Searched refs:hbonds_section (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | topology_constraint_util.F | 144 hbonds_section => section_vals_get_subs_vals(input_file, &
208 CALL section_vals_val_get(hbonds_section, "MOLECULE", n_rep_val=nrep)
214 CALL section_vals_val_get(hbonds_section, "MOLECULE", i_vals=inds)
219 CALL section_vals_val_get(hbonds_section, "MOLNAME", n_rep_val=nrep)
225 CALL section_vals_val_get(hbonds_section, "MOLNAME", c_vals=cnds)
241 CALL section_vals_val_get(hbonds_section, "ATOM_TYPE", n_rep_val=nrep)
243 CALL section_vals_val_get(hbonds_section, "ATOM_TYPE", c_vals=atom_typeh)
244 CALL section_vals_val_get(hbonds_section, "TARGETS", n_rep_val=nrep)
246 CALL section_vals_val_get(hbonds_section, "TARGETS", r_vals=hdist)
250 CALL section_vals_val_get(hbonds_section, "exclude_qm", l_val=exclude_qm)
[all …]
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| H A D | topology_input.F | 127 hbonds_section, vsite_section local
131 hbonds_section => section_vals_get_subs_vals(constraint_section, "HBONDS")
138 CALL section_vals_get(hbonds_section, explicit=topology%const_hydr)
139 CALL check_restraint(hbonds_section, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | topology_constraint_util.F | 144 hbonds_section => section_vals_get_subs_vals(input_file, &
208 CALL section_vals_val_get(hbonds_section, "MOLECULE", n_rep_val=nrep)
214 CALL section_vals_val_get(hbonds_section, "MOLECULE", i_vals=inds)
219 CALL section_vals_val_get(hbonds_section, "MOLNAME", n_rep_val=nrep)
225 CALL section_vals_val_get(hbonds_section, "MOLNAME", c_vals=cnds)
241 CALL section_vals_val_get(hbonds_section, "ATOM_TYPE", n_rep_val=nrep)
243 CALL section_vals_val_get(hbonds_section, "ATOM_TYPE", c_vals=atom_typeh)
244 CALL section_vals_val_get(hbonds_section, "TARGETS", n_rep_val=nrep)
246 CALL section_vals_val_get(hbonds_section, "TARGETS", r_vals=hdist)
250 CALL section_vals_val_get(hbonds_section, "exclude_qm", l_val=exclude_qm)
[all …]
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| H A D | topology_input.F | 127 hbonds_section, vsite_section local
131 hbonds_section => section_vals_get_subs_vals(constraint_section, "HBONDS")
138 CALL section_vals_get(hbonds_section, explicit=topology%const_hydr)
139 CALL check_restraint(hbonds_section, &
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