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Searched refs:mapping_section (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmixed_environment_utils.F60 mapping_section, overwrite) argument
71 TYPE(section_vals_type), POINTER :: mapping_section local
85 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index)
140 SUBROUTINE get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index, & argument
143 TYPE(section_vals_type), POINTER :: mapping_section local
160 CALL section_vals_get(mapping_section, explicit=explicit)
169 map_full_sys => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL_MIXED")
171 map_full_sys => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL_EMBED")
173 map_force_ev => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL")
H A Dforce_env_methods.F903 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
947 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1066 der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1081 der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1227 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
1251 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1401 mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1448 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1718 mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1722 CALL Coulomb_guess(embed_pot, rhs, mapping_section, &
[all …]
H A Doptimize_embedding_potential.F989 SUBROUTINE Coulomb_guess(v_rspace, rhs, mapping_section, qs_env, nforce_eval, iforce_eval, eta) argument
992 TYPE(section_vals_type), POINTER :: mapping_section local
1017 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
H A Dmixed_cdft_methods.F164 TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, & local
170 mapping_section)
196 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
197 CALL section_vals_get(mapping_section, explicit=explicit)
H A Dcolvar_methods.F2177 TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, & local
2209 mapping_section => section_vals_get_subs_vals(force_env_section, "MIXED%MAPPING")
2284 CALL get_subsys_map_index(mapping_section, glob_natoms(iforce_eval), iforce_eval, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmixed_environment_utils.F60 mapping_section, overwrite) argument
71 TYPE(section_vals_type), POINTER :: mapping_section local
85 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index)
140 SUBROUTINE get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, map_index, & argument
143 TYPE(section_vals_type), POINTER :: mapping_section local
160 CALL section_vals_get(mapping_section, explicit=explicit)
169 map_full_sys => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL_MIXED")
171 map_full_sys => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL_EMBED")
173 map_force_ev => section_vals_get_subs_vals(mapping_section, "FORCE_EVAL")
H A Dforce_env_methods.F941 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
985 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1104 der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1119 der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1265 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
1289 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1439 mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1486 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1756 mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1760 CALL Coulomb_guess(embed_pot, rhs, mapping_section, &
[all …]
H A Doptimize_embedding_potential.F989 SUBROUTINE Coulomb_guess(v_rspace, rhs, mapping_section, qs_env, nforce_eval, iforce_eval, eta) argument
992 TYPE(section_vals_type), POINTER :: mapping_section local
1017 CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
H A Dmixed_cdft_methods.F165 TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, & local
171 mapping_section)
197 mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
198 CALL section_vals_get(mapping_section, explicit=explicit)
H A Dcolvar_methods.F2177 TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, & local
2209 mapping_section => section_vals_get_subs_vals(force_env_section, "MIXED%MAPPING")
2284 CALL get_subsys_map_index(mapping_section, glob_natoms(iforce_eval), iforce_eval, &