/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mixed_environment_utils.F | 60 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")
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H A D | force_env_methods.F | 903 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 …]
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H A D | optimize_embedding_potential.F | 989 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, &
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H A D | mixed_cdft_methods.F | 164 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)
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H A D | colvar_methods.F | 2177 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, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mixed_environment_utils.F | 60 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")
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H A D | force_env_methods.F | 941 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 …]
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H A D | optimize_embedding_potential.F | 989 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, &
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H A D | mixed_cdft_methods.F | 165 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)
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H A D | colvar_methods.F | 2177 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, &
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