Home
last modified time | relevance | path

Searched refs:local_particles (Results 1 – 25 of 129) sorted by relevance

123456

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dintegrator.F181 local_particles=local_particles, &
436 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
641 local_particles=local_particles, &
769 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
979 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1080 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1230 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1368 local_particles=local_particles)
1800 local_particles=local_particles)
2048 local_particles=local_particles)
[all …]
H A Dwiener_process.F76 TYPE(distribution_1d_type), POINTER :: local_particles local
97 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
104 ALLOCATE (local_particles%local_particle_set(nparticle_kind))
107 nparticle_local = local_particles%n_el(iparticle_kind)
108 ALLOCATE (local_particles%local_particle_set(iparticle_kind)%rng(nparticle_local))
110 … ALLOCATE (local_particles%local_particle_set(iparticle_kind)%rng(iparticle_local)%stream)
130 nparticle_local = local_particles%n_el(iparticle_kind)
132 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
135 local_particles%local_particle_set(iparticle_kind)%rng(iparticle_local)% &
147 CALL init_local_particle_set(distribution_1d=local_particles, &
H A Dintegrator_utils.F365 nparticle_local = local_particles%n_el(iparticle_kind)
427 nparticle_local = local_particles%n_el(iparticle_kind)
441 nparticle_local = local_particles%n_el(iparticle_kind)
491 nparticle_local = local_particles%n_el(iparticle_kind)
505 nparticle_local = local_particles%n_el(iparticle_kind)
784 para_env, u, cell, local_particles)
833 nparticle_local = local_particles%n_el(iparticle_kind)
907 nparticle_local = local_particles%n_el(iparticle_kind)
1179 nparticle_local = local_particles%n_el(iparticle_kind)
1264 nparticle_local = local_particles%n_el(iparticle_kind)
[all …]
H A Dshell_opt.F81 TYPE(distribution_1d_type), POINTER :: local_particles local
107 NULLIFY (subsys, para_env, atomic_kinds, local_particles)
109 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
110 … CALL check_shell_core_distance(atomic_kinds, local_particles, particle_set, shell_particle_set, &
183 SUBROUTINE check_shell_core_distance(atomic_kinds, local_particles, particle_set, & argument
187 TYPE(distribution_1d_type), POINTER :: local_particles local
212 nparticle_local = local_particles%n_el(ikind)
214 iparticle = local_particles%list(ikind)%array(iparticle_local)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dintegrator.F184 local_particles=local_particles, &
438 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
643 local_particles=local_particles, &
772 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
984 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1086 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1237 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
1376 local_particles=local_particles)
1808 local_particles=local_particles)
2056 local_particles=local_particles)
[all …]
H A Dwiener_process.F76 TYPE(distribution_1d_type), POINTER :: local_particles local
97 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles, &
104 ALLOCATE (local_particles%local_particle_set(nparticle_kind))
107 nparticle_local = local_particles%n_el(iparticle_kind)
108 ALLOCATE (local_particles%local_particle_set(iparticle_kind)%rng(nparticle_local))
110 … NULLIFY (local_particles%local_particle_set(iparticle_kind)%rng(iparticle_local)%stream)
130 nparticle_local = local_particles%n_el(iparticle_kind)
132 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
135 … CALL create_rng_stream(rng_stream=local_particles%local_particle_set(iparticle_kind)% &
147 CALL init_local_particle_set(distribution_1d=local_particles, &
H A Dintegrator_utils.F365 nparticle_local = local_particles%n_el(iparticle_kind)
427 nparticle_local = local_particles%n_el(iparticle_kind)
441 nparticle_local = local_particles%n_el(iparticle_kind)
491 nparticle_local = local_particles%n_el(iparticle_kind)
505 nparticle_local = local_particles%n_el(iparticle_kind)
784 para_env, u, cell, local_particles)
833 nparticle_local = local_particles%n_el(iparticle_kind)
907 nparticle_local = local_particles%n_el(iparticle_kind)
1179 nparticle_local = local_particles%n_el(iparticle_kind)
1264 nparticle_local = local_particles%n_el(iparticle_kind)
[all …]
H A Dshell_opt.F81 TYPE(distribution_1d_type), POINTER :: local_particles local
107 NULLIFY (subsys, para_env, atomic_kinds, local_particles)
109 … CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
110 … CALL check_shell_core_distance(atomic_kinds, local_particles, particle_set, shell_particle_set, &
183 SUBROUTINE check_shell_core_distance(atomic_kinds, local_particles, particle_set, & argument
187 TYPE(distribution_1d_type), POINTER :: local_particles local
212 nparticle_local = local_particles%n_el(ikind)
214 iparticle = local_particles%list(ikind)%array(iparticle_local)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dal_system_dynamics.F51 particle_set, local_molecules, local_particles, group, vel) argument
77 particle_set, local_molecules, local_particles, vel)
83 particle_set, local_molecules, local_particles, vel)
107 particle_set, local_molecules, local_particles, vel)
171 particle_set, local_molecules, local_particles, vel) argument
209 nparticle_kind = SIZE(local_particles%n_el)
212 …check = (nparticle_kind <= SIZE(local_particles%n_el) .AND. nparticle_kind <= SIZE(local_particles…
214 check = ASSOCIATED(local_particles%local_particle_set)
217 nparticle_local = local_particles%n_el(iparticle_kind)
218 check = (nparticle_local <= SIZE(local_particles%list(iparticle_kind)%array))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmoments_utils.F78 TYPE(distribution_1d_type), POINTER :: local_particles local
83 NULLIFY (cell, particle_set, qs_kind_set, local_particles, para_env)
87 local_particles=local_particles, para_env=para_env)
91 local_particles=local_particles, para_env=para_env)
123 DO ikind = 1, SIZE(local_particles%n_el)
124 DO ia = 1, local_particles%n_el(ikind)
125 iatom = local_particles%list(ikind)%array(ia)
167 DO ikind = 1, SIZE(local_particles%n_el)
168 DO ia = 1, local_particles%n_el(ikind)
169 iatom = local_particles%list(ikind)%array(ia)
H A Dqmmmx_update.F57 TYPE(distribution_1d_type), POINTER :: local_particles, new_local_particles local
103 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
105 … CALL cp_subsys_get(subsys_new, atomic_kinds=new_atomic_kinds, local_particles=new_local_particles)
106 IF (ASSOCIATED(local_particles%local_particle_set)) THEN
107 … CALL copy_wiener_process(atomic_kinds, local_particles, new_atomic_kinds, new_local_particles)
111 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
113 … CALL cp_subsys_get(subsys_new, atomic_kinds=new_atomic_kinds, local_particles=new_local_particles)
114 IF (ASSOCIATED(local_particles%local_particle_set)) THEN
115 … CALL copy_wiener_process(atomic_kinds, local_particles, new_atomic_kinds, new_local_particles)
H A Dembed_environment.F130 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
136 NULLIFY (local_molecules, local_particles)
148 local_particles=local_particles, &
161 local_particles=local_particles)
163 CALL distribution_1d_release(local_particles)
H A Dmixed_environment.F133 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
140 NULLIFY (mixed_energy, local_molecules, local_particles)
155 local_particles=local_particles, &
168 local_particles=local_particles, &
171 CALL distribution_1d_release(local_particles)
H A Dforce_env_utils.F90 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
115 local_particles=local_particles, &
133 nparticle_local = local_particles%n_el(iparticle_kind)
135 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
146 nparticle_local = local_particles%n_el(iparticle_kind)
148 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
159 local_particles=local_particles)
283 local_particles=local_particles, &
295 nparticle_local = local_particles%n_el(iparticle_kind)
297 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
[all …]
H A Dvirial_methods.F52 TYPE(distribution_1d_type), POINTER :: local_particles local
55 CALL cp_subsys_get(subsys, local_particles=local_particles, atomic_kinds=atomic_kinds, &
58 CALL virial_evaluate(atomic_kinds%els, particles%els, local_particles, &
75 SUBROUTINE virial_evaluate(atomic_kind_set, particle_set, local_particles, & argument
80 TYPE(distribution_1d_type), POINTER :: local_particles local
103 nparticle_local = local_particles%n_el(iparticle_kind)
105 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
H A Dconstraint_fxd.F76 TYPE(distribution_1d_type), POINTER :: local_particles local
101 local_particles=local_particles, &
135 DO i = 1, SIZE(local_particles%n_el)
136 nparticle_local = local_particles%n_el(i)
138 iparticle = local_particles%list(i)%array(iparticle_local)
422 local_particles) argument
426 TYPE(distribution_1d_type), POINTER :: local_particles local
473 DO i = 1, SIZE(local_particles%n_el)
479 DO i = 1, SIZE(local_particles%n_el)
480 nparticle_local = local_particles%n_el(i)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmoments_utils.F78 TYPE(distribution_1d_type), POINTER :: local_particles local
83 NULLIFY (cell, particle_set, qs_kind_set, local_particles, para_env)
87 local_particles=local_particles, para_env=para_env)
91 local_particles=local_particles, para_env=para_env)
123 DO ikind = 1, SIZE(local_particles%n_el)
124 DO ia = 1, local_particles%n_el(ikind)
125 iatom = local_particles%list(ikind)%array(ia)
167 DO ikind = 1, SIZE(local_particles%n_el)
168 DO ia = 1, local_particles%n_el(ikind)
169 iatom = local_particles%list(ikind)%array(ia)
H A Dqmmmx_update.F57 TYPE(distribution_1d_type), POINTER :: local_particles, new_local_particles local
103 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
105 … CALL cp_subsys_get(subsys_new, atomic_kinds=new_atomic_kinds, local_particles=new_local_particles)
106 IF (ASSOCIATED(local_particles%local_particle_set)) THEN
107 … CALL copy_wiener_process(atomic_kinds, local_particles, new_atomic_kinds, new_local_particles)
111 CALL cp_subsys_get(subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
113 … CALL cp_subsys_get(subsys_new, atomic_kinds=new_atomic_kinds, local_particles=new_local_particles)
114 IF (ASSOCIATED(local_particles%local_particle_set)) THEN
115 … CALL copy_wiener_process(atomic_kinds, local_particles, new_atomic_kinds, new_local_particles)
H A Dembed_environment.F130 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
136 NULLIFY (local_molecules, local_particles)
148 local_particles=local_particles, &
161 local_particles=local_particles)
163 CALL distribution_1d_release(local_particles)
H A Dmixed_environment.F133 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
140 NULLIFY (mixed_energy, local_molecules, local_particles)
155 local_particles=local_particles, &
168 local_particles=local_particles, &
171 CALL distribution_1d_release(local_particles)
H A Dforce_env_utils.F90 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles local
115 local_particles=local_particles, &
133 nparticle_local = local_particles%n_el(iparticle_kind)
135 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
146 nparticle_local = local_particles%n_el(iparticle_kind)
148 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
159 local_particles=local_particles)
283 local_particles=local_particles, &
295 nparticle_local = local_particles%n_el(iparticle_kind)
297 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
[all …]
H A Dvirial_methods.F52 TYPE(distribution_1d_type), POINTER :: local_particles local
55 CALL cp_subsys_get(subsys, local_particles=local_particles, atomic_kinds=atomic_kinds, &
58 CALL virial_evaluate(atomic_kinds%els, particles%els, local_particles, &
75 SUBROUTINE virial_evaluate(atomic_kind_set, particle_set, local_particles, & argument
80 TYPE(distribution_1d_type), POINTER :: local_particles local
103 nparticle_local = local_particles%n_el(iparticle_kind)
105 iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
H A Dconstraint_fxd.F76 TYPE(distribution_1d_type), POINTER :: local_particles local
101 local_particles=local_particles, &
135 DO i = 1, SIZE(local_particles%n_el)
136 nparticle_local = local_particles%n_el(i)
138 iparticle = local_particles%list(i)%array(iparticle_local)
422 local_particles) argument
426 TYPE(distribution_1d_type), POINTER :: local_particles local
473 DO i = 1, SIZE(local_particles%n_el)
479 DO i = 1, SIZE(local_particles%n_el)
480 nparticle_local = local_particles%n_el(i)
[all …]
H A Dfist_pol_scf.F73 ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, & argument
84 TYPE(distribution_1d_type), POINTER :: local_particles local
99 … ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, &
104 … ewald_pw, fist_nonbond_env, cell, particle_set, local_particles, &
150 TYPE(distribution_1d_type), POINTER :: local_particles local
194 particle_set, local_particles, vg_coulomb, pot_nonbond_local, thermo, &
285 particle_set, local_particles, vg_coulomb, pot_nonbond_local, thermo, &
363 TYPE(distribution_1d_type), POINTER :: local_particles local
413 particle_set, local_particles, vg_coulomb, pot_nonbond_local, thermo, &
422 particle_set, local_particles, vg_coulomb, pot_nonbond_local, thermo, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dal_system_dynamics.F53 particle_set, local_molecules, local_particles, group, vel) argument
79 particle_set, local_molecules, local_particles, vel)
85 particle_set, local_molecules, local_particles, vel)
109 particle_set, local_molecules, local_particles, vel)
173 particle_set, local_molecules, local_particles, vel) argument
212 nparticle_kind = SIZE(local_particles%n_el)
215 …check = (nparticle_kind <= SIZE(local_particles%n_el) .AND. nparticle_kind <= SIZE(local_particles…
217 check = ASSOCIATED(local_particles%local_particle_set)
220 nparticle_local = local_particles%n_el(iparticle_kind)
221 check = (nparticle_local <= SIZE(local_particles%list(iparticle_kind)%array))
[all …]

123456