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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dal_system_dynamics.F77 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 …]
H A Dthermostat_mapping.F235 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 …]
H A Dthermostat_methods.F130 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 …]
H A Dextended_system_mapping.F132 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 …]
H A Dcsvr_system_mapping.F107 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, &
H A Dcsvr_system_init.F75 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dal_system_dynamics.F79 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 …]
H A Dthermostat_mapping.F235 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 …]
H A Dthermostat_methods.F130 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 …]
H A Dextended_system_mapping.F132 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 …]
H A Dcsvr_system_mapping.F107 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, &
H A Dcsvr_system_init.F75 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, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_molecules.F61 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 …]
H A Dqs_loc_types.F91 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 …]
H A Dconstraint.F141 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 …]
H A Dembed_environment.F130 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)
H A Dmixed_environment.F133 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)
H A Deip_environment.F146 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_molecules.F61 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 …]
H A Dqs_loc_types.F91 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 …]
H A Dconstraint.F141 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 …]
H A Dembed_environment.F130 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)
H A Dmixed_environment.F133 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dintegrator.F182 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dintegrator.F185 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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