/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 77 particle_set, local_molecules, local_particles, vel) 83 particle_set, local_molecules, local_particles, vel) 89 local_molecules, molecule_set, group, vel=vel) 107 particle_set, local_molecules, local_particles, vel) 114 local_molecules, molecule_set, group, vel=vel) 131 TYPE(distribution_1d_type), POINTER :: local_molecules local 141 nmol_local = local_molecules%n_el(ikind) 143 imol = local_molecules%list(ikind)%array(imol_local) 171 particle_set, local_molecules, local_particles, vel) argument 232 nmol_local = local_molecules%n_el(ikind) [all …]
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H A D | thermostat_mapping.F | 235 nmol_local = local_molecules%n_el(ikind) 311 nmol_local = local_molecules%n_el(ikind) 442 nmol_per_kind = local_molecules%n_el(ikind) 489 nmol_per_kind = local_molecules%n_el(ikind) 714 nmol_local = local_molecules%n_el(ikind) 754 nmol_local = local_molecules%n_el(ikind) 879 nmol_per_kind = local_molecules%n_el(ikind) 929 nmol_per_kind = local_molecules%n_el(ikind) 1057 nmol_per_kind = local_molecules%n_el(ikind) 1122 nmol_per_kind = local_molecules%n_el(ikind) [all …]
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H A D | thermostat_methods.F | 130 TYPE(distribution_1d_type), POINTER :: local_molecules local 189 … CALL cp_subsys_get(subsys, molecule_kinds=molecule_kinds, local_molecules=local_molecules, & 211 CALL initialize_nhc_fast(thermostats%thermostat_info_fast, simpar, local_molecules, & 216 CALL initialize_nhc_slow(thermostats%thermostat_info_slow, simpar, local_molecules, & 232 … CALL cp_subsys_get(subsys, molecule_kinds=molecule_kinds, local_molecules=local_molecules, & 248 … CALL initialize_nhc_part(thermostats%thermostat_info_part, simpar, local_molecules, & 262 … CALL initialize_al_part(thermostats%thermostat_info_part, simpar, local_molecules, & 269 … CALL initialize_gle_part(thermostats%thermostat_info_part, simpar, local_molecules, & 562 particle_set, local_molecules, local_particles, & argument 571 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local [all …]
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H A D | extended_system_mapping.F | 132 SUBROUTINE nhc_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument 137 TYPE(distribution_1d_type), POINTER :: local_molecules local 243 TYPE(distribution_1d_type), POINTER :: local_molecules local 300 SUBROUTINE nhc_to_particle_mapping_slow(thermostat_info, simpar, local_molecules, & argument 305 TYPE(distribution_1d_type), POINTER :: local_molecules local 396 SUBROUTINE nhc_to_particle_mapping_fast(thermostat_info, simpar, local_molecules, & argument 401 TYPE(distribution_1d_type), POINTER :: local_molecules local 497 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & argument 504 TYPE(distribution_1d_type), POINTER :: local_molecules local 560 SUBROUTINE nhc_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument [all …]
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H A D | csvr_system_mapping.F | 107 SUBROUTINE csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument 112 TYPE(distribution_1d_type), POINTER :: local_molecules local 138 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & 196 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & argument 203 TYPE(distribution_1d_type), POINTER :: local_molecules local 230 … molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, & 253 SUBROUTINE csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument 258 TYPE(distribution_1d_type), POINTER :: local_molecules local 284 … molecule_kind_set, local_molecules, molecule_set, para_env, nshell_local, &
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H A D | csvr_system_init.F | 75 SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, & argument 81 TYPE(distribution_1d_type), POINTER :: local_molecules local 92 CALL csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & 111 SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, & argument 117 TYPE(distribution_1d_type), POINTER :: local_molecules local 128 CALL csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 79 particle_set, local_molecules, local_particles, vel) 85 particle_set, local_molecules, local_particles, vel) 91 local_molecules, molecule_set, group, vel=vel) 109 particle_set, local_molecules, local_particles, vel) 116 local_molecules, molecule_set, group, vel=vel) 133 TYPE(distribution_1d_type), POINTER :: local_molecules local 143 nmol_local = local_molecules%n_el(ikind) 145 imol = local_molecules%list(ikind)%array(imol_local) 173 particle_set, local_molecules, local_particles, vel) argument 236 nmol_local = local_molecules%n_el(ikind) [all …]
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H A D | thermostat_mapping.F | 235 nmol_local = local_molecules%n_el(ikind) 311 nmol_local = local_molecules%n_el(ikind) 442 nmol_per_kind = local_molecules%n_el(ikind) 489 nmol_per_kind = local_molecules%n_el(ikind) 714 nmol_local = local_molecules%n_el(ikind) 754 nmol_local = local_molecules%n_el(ikind) 879 nmol_per_kind = local_molecules%n_el(ikind) 929 nmol_per_kind = local_molecules%n_el(ikind) 1057 nmol_per_kind = local_molecules%n_el(ikind) 1122 nmol_per_kind = local_molecules%n_el(ikind) [all …]
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H A D | thermostat_methods.F | 130 TYPE(distribution_1d_type), POINTER :: local_molecules local 189 … CALL cp_subsys_get(subsys, molecule_kinds=molecule_kinds, local_molecules=local_molecules, & 211 CALL initialize_nhc_fast(thermostats%thermostat_info_fast, simpar, local_molecules, & 216 CALL initialize_nhc_slow(thermostats%thermostat_info_slow, simpar, local_molecules, & 232 … CALL cp_subsys_get(subsys, molecule_kinds=molecule_kinds, local_molecules=local_molecules, & 248 … CALL initialize_nhc_part(thermostats%thermostat_info_part, simpar, local_molecules, & 262 … CALL initialize_al_part(thermostats%thermostat_info_part, simpar, local_molecules, & 269 … CALL initialize_gle_part(thermostats%thermostat_info_part, simpar, local_molecules, & 562 particle_set, local_molecules, local_particles, & argument 571 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local [all …]
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H A D | extended_system_mapping.F | 132 SUBROUTINE nhc_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument 137 TYPE(distribution_1d_type), POINTER :: local_molecules local 243 TYPE(distribution_1d_type), POINTER :: local_molecules local 300 SUBROUTINE nhc_to_particle_mapping_slow(thermostat_info, simpar, local_molecules, & argument 305 TYPE(distribution_1d_type), POINTER :: local_molecules local 396 SUBROUTINE nhc_to_particle_mapping_fast(thermostat_info, simpar, local_molecules, & argument 401 TYPE(distribution_1d_type), POINTER :: local_molecules local 497 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & argument 504 TYPE(distribution_1d_type), POINTER :: local_molecules local 560 SUBROUTINE nhc_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument [all …]
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H A D | csvr_system_mapping.F | 107 SUBROUTINE csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument 112 TYPE(distribution_1d_type), POINTER :: local_molecules local 138 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & 196 … massive_atom_list, molecule_kind_set, local_molecules, molecule_set, & argument 203 TYPE(distribution_1d_type), POINTER :: local_molecules local 230 … molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, & 253 SUBROUTINE csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument 258 TYPE(distribution_1d_type), POINTER :: local_molecules local 284 … molecule_kind_set, local_molecules, molecule_set, para_env, nshell_local, &
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H A D | csvr_system_init.F | 75 SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, & argument 81 TYPE(distribution_1d_type), POINTER :: local_molecules local 92 CALL csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & 111 SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, & argument 117 TYPE(distribution_1d_type), POINTER :: local_molecules local 128 CALL csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_loc_molecules.F | 61 TYPE(distribution_1d_type), POINTER :: local_molecules local 69 local_molecules => qs_loc_env%local_molecules 74 nkind = SIZE(local_molecules%n_el) 78 nmol = SIZE(local_molecules%list(ikind)%array) 80 i = local_molecules%list(ikind)%array(imol) 112 nkind = SIZE(local_molecules%n_el) 114 nmol = SIZE(local_molecules%list(ikind)%array) 116 i = local_molecules%list(ikind)%array(imol) 161 nkind = SIZE(local_molecules%n_el) 163 nmol = SIZE(local_molecules%list(ikind)%array) [all …]
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H A D | qs_loc_types.F | 91 TYPE(distribution_1d_type), POINTER :: local_molecules component 184 NULLIFY (qs_loc_env%local_molecules) 213 IF (ASSOCIATED(qs_loc_env%local_molecules)) & 214 CALL distribution_1d_release(qs_loc_env%local_molecules) 399 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules local 420 IF (PRESENT(local_molecules)) local_molecules => qs_loc_env%local_molecules 482 IF (PRESENT(local_molecules)) THEN 483 CALL distribution_1d_retain(local_molecules) 484 IF (ASSOCIATED(qs_loc_env%local_molecules)) & 485 CALL distribution_1d_release(qs_loc_env%local_molecules) [all …]
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H A D | constraint.F | 141 nmol_per_kind = local_molecules%n_el(ikind) 143 i = local_molecules%list(ikind)%array(imol) 267 nmol_per_kind = local_molecules%n_el(ikind) 269 i = local_molecules%list(ikind)%array(imol) 340 SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, & argument 400 nmol_per_kind = local_molecules%n_el(ikind) 402 i = local_molecules%list(ikind)%array(imol) 548 nmol_per_kind = local_molecules%n_el(ikind) 550 i = local_molecules%list(ikind)%array(imol) 874 nmol_per_kind = local_molecules%n_el(ikind) [all …]
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H A D | embed_environment.F | 130 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local 136 NULLIFY (local_molecules, local_particles) 151 local_molecules=local_molecules, & 160 local_molecules=local_molecules, & 164 CALL distribution_1d_release(local_molecules)
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H A D | mixed_environment.F | 133 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local 140 NULLIFY (mixed_energy, local_molecules, local_particles) 158 local_molecules=local_molecules, & 167 local_molecules=local_molecules, & 172 CALL distribution_1d_release(local_molecules)
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H A D | eip_environment.F | 146 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local 156 local_molecules, local_particles) 180 local_molecules=local_molecules, & 192 local_molecules=local_molecules, & 196 CALL distribution_1d_release(local_molecules)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_loc_molecules.F | 61 TYPE(distribution_1d_type), POINTER :: local_molecules local 69 local_molecules => qs_loc_env%local_molecules 74 nkind = SIZE(local_molecules%n_el) 78 nmol = SIZE(local_molecules%list(ikind)%array) 80 i = local_molecules%list(ikind)%array(imol) 112 nkind = SIZE(local_molecules%n_el) 114 nmol = SIZE(local_molecules%list(ikind)%array) 116 i = local_molecules%list(ikind)%array(imol) 161 nkind = SIZE(local_molecules%n_el) 163 nmol = SIZE(local_molecules%list(ikind)%array) [all …]
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H A D | qs_loc_types.F | 91 TYPE(distribution_1d_type), POINTER :: local_molecules component 184 NULLIFY (qs_loc_env%local_molecules) 213 IF (ASSOCIATED(qs_loc_env%local_molecules)) & 214 CALL distribution_1d_release(qs_loc_env%local_molecules) 399 TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules local 420 IF (PRESENT(local_molecules)) local_molecules => qs_loc_env%local_molecules 482 IF (PRESENT(local_molecules)) THEN 483 CALL distribution_1d_retain(local_molecules) 484 IF (ASSOCIATED(qs_loc_env%local_molecules)) & 485 CALL distribution_1d_release(qs_loc_env%local_molecules) [all …]
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H A D | constraint.F | 141 nmol_per_kind = local_molecules%n_el(ikind) 143 i = local_molecules%list(ikind)%array(imol) 267 nmol_per_kind = local_molecules%n_el(ikind) 269 i = local_molecules%list(ikind)%array(imol) 340 SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, & argument 400 nmol_per_kind = local_molecules%n_el(ikind) 402 i = local_molecules%list(ikind)%array(imol) 548 nmol_per_kind = local_molecules%n_el(ikind) 550 i = local_molecules%list(ikind)%array(imol) 874 nmol_per_kind = local_molecules%n_el(ikind) [all …]
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H A D | embed_environment.F | 130 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local 136 NULLIFY (local_molecules, local_particles) 151 local_molecules=local_molecules, & 160 local_molecules=local_molecules, & 164 CALL distribution_1d_release(local_molecules)
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H A D | mixed_environment.F | 133 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local 140 NULLIFY (mixed_energy, local_molecules, local_particles) 158 local_molecules=local_molecules, & 167 local_molecules=local_molecules, & 172 CALL distribution_1d_release(local_molecules)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | integrator.F | 182 local_molecules=local_molecules, & 437 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 770 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 980 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1081 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1231 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1309 CALL getold(gci, local_molecules, molecule_set, & 1693 … particles=particles, local_molecules=local_molecules, molecules=molecules, gci=gci, & 1937 … particles=particles, local_molecules=local_molecules, molecules=molecules, gci=gci, & 2199 … particles=particles, local_molecules=local_molecules, molecules=molecules, & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | integrator.F | 185 local_molecules=local_molecules, & 439 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 773 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 985 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1087 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1238 … particles=particles, local_molecules=local_molecules, molecules=molecules, & 1316 CALL getold(gci, local_molecules, molecule_set, & 1701 … particles=particles, local_molecules=local_molecules, molecules=molecules, gci=gci, & 1945 … particles=particles, local_molecules=local_molecules, molecules=molecules, gci=gci, & 2207 … particles=particles, local_molecules=local_molecules, molecules=molecules, & [all …]
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