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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dwiener_process.F71 nparticle_kind, nparticle_local local
100 nparticle_kind = atomic_kinds%n_els
104 ALLOCATE (local_particles%local_particle_set(nparticle_kind))
106 DO iparticle_kind = 1, nparticle_kind
129 DO iparticle_kind = 1, nparticle_kind
148 nparticle_kind=nparticle_kind, &
162 SUBROUTINE init_local_particle_set(distribution_1d, nparticle_kind, & argument
166 INTEGER, INTENT(in) :: nparticle_kind local
184 DO iparticle_kind = 1, nparticle_kind
H A Dintegrator.F191 nparticle_kind = atomic_kinds%n_els
245 DO iparticle_kind = 1, nparticle_kind
274 DO iparticle_kind = 1, nparticle_kind
322 DO iparticle_kind = 1, nparticle_kind
440 nparticle_kind = atomic_kinds%n_els
644 nparticle_kind = atomic_kinds%n_els
773 nparticle_kind = atomic_kinds%n_els
983 nparticle_kind = atomic_kinds%n_els
1084 nparticle_kind = atomic_kinds%n_els
1234 nparticle_kind = atomic_kinds%n_els
[all …]
H A Dintegrator_utils.F339 INTEGER :: nparticle_kind local
361 DO iparticle_kind = 1, nparticle_kind
423 nparticle_kind = SIZE(atomic_kind_set)
426 DO iparticle_kind = 1, nparticle_kind
440 DO iparticle_kind = 1, nparticle_kind
487 nparticle_kind = SIZE(atomic_kind_set)
490 DO iparticle_kind = 1, nparticle_kind
504 DO iparticle_kind = 1, nparticle_kind
1141 INTEGER, INTENT(IN) :: nparticle_kind local
1168 DO iparticle_kind = 1, nparticle_kind
[all …]
H A Dmd_conserved_quantities.F472 iparticle_local, nparticle_kind, & local
506 nparticle_kind = atomic_kinds%n_els
523 DO iparticle_kind = 1, nparticle_kind
593 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dwiener_process.F71 nparticle_kind, nparticle_local local
100 nparticle_kind = atomic_kinds%n_els
104 ALLOCATE (local_particles%local_particle_set(nparticle_kind))
106 DO iparticle_kind = 1, nparticle_kind
129 DO iparticle_kind = 1, nparticle_kind
148 nparticle_kind=nparticle_kind, &
162 SUBROUTINE init_local_particle_set(distribution_1d, nparticle_kind, & argument
166 INTEGER, INTENT(in) :: nparticle_kind local
184 DO iparticle_kind = 1, nparticle_kind
H A Dintegrator.F194 nparticle_kind = atomic_kinds%n_els
248 DO iparticle_kind = 1, nparticle_kind
276 DO iparticle_kind = 1, nparticle_kind
324 DO iparticle_kind = 1, nparticle_kind
442 nparticle_kind = atomic_kinds%n_els
646 nparticle_kind = atomic_kinds%n_els
776 nparticle_kind = atomic_kinds%n_els
988 nparticle_kind = atomic_kinds%n_els
1090 nparticle_kind = atomic_kinds%n_els
1241 nparticle_kind = atomic_kinds%n_els
[all …]
H A Dintegrator_utils.F339 INTEGER :: nparticle_kind local
361 DO iparticle_kind = 1, nparticle_kind
423 nparticle_kind = SIZE(atomic_kind_set)
426 DO iparticle_kind = 1, nparticle_kind
440 DO iparticle_kind = 1, nparticle_kind
487 nparticle_kind = SIZE(atomic_kind_set)
490 DO iparticle_kind = 1, nparticle_kind
504 DO iparticle_kind = 1, nparticle_kind
1141 INTEGER, INTENT(IN) :: nparticle_kind local
1168 DO iparticle_kind = 1, nparticle_kind
[all …]
H A Dmd_conserved_quantities.F472 iparticle_local, nparticle_kind, & local
506 nparticle_kind = atomic_kinds%n_els
523 DO iparticle_kind = 1, nparticle_kind
593 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewalds.F97 node, np, nparticle_kind, nparticle_local local
133 nparticle_kind = SIZE(atomic_kind_set)
135 DO iparticle_kind = 1, nparticle_kind
152 DO iparticle_kind = 1, nparticle_kind
313 nparticle_kind, nparticle_local local
325 nparticle_kind = SIZE(atomic_kind_set)
330 DO iparticle_kind = 1, nparticle_kind
338 DO iparticle_kind = 1, nparticle_kind
399 iparticle_local, nparticle_kind, & local
411 nparticle_kind = SIZE(atomic_kind_set)
[all …]
H A Dfist_neighbor_list_control.F94 jkind, last_update, nparticle, nparticle_kind, nparticle_local, nshell, num_update, & local
136 nparticle_kind = SIZE(atomic_kind_set)
156 DO iparticle_kind = 1, nparticle_kind
207 ALLOCATE (full_nl(nparticle_kind, nparticle_kind))
209 DO ikind = 1, nparticle_kind
210 DO jkind = ikind, nparticle_kind
H A Dforce_env_utils.F83 my_log_unit, nparticle_kind, nparticle_local local
120 nparticle_kind = atomic_kinds%n_els
132 DO iparticle_kind = 1, nparticle_kind
145 DO iparticle_kind = 1, nparticle_kind
252 my_log_unit, nparticle_kind, nparticle_local local
288 nparticle_kind = atomic_kinds%n_els
294 DO iparticle_kind = 1, nparticle_kind
H A Dvirial_methods.F88 iparticle_local, j, nparticle_kind, & local
96 nparticle_kind = SIZE(atomic_kind_set)
100 DO iparticle_kind = 1, nparticle_kind
H A Ddistribution_methods.F128 nload, nmolecule, nmolecule_kind, nparticle_kind, npe, nsgf, output_unit local
172 nparticle_kind = SIZE(atomic_kind_set)
174 ALLOCATE (nparticle_local(nparticle_kind))
411 DO iparticle_kind = 1, nparticle_kind
497 myprow, n, natom, natom_mol, nclusters, nmolecule, nmolecule_kind, nparticle_kind, npcol, & local
542 nparticle_kind = SIZE(atomic_kind_set)
555 ALLOCATE (local_particle_col(nparticle_kind))
556 ALLOCATE (local_particle_row(nparticle_kind))
557 ALLOCATE (nparticle_local_row(nparticle_kind))
558 ALLOCATE (nparticle_local_col(nparticle_kind))
[all …]
H A Dinput_restart_force_eval.F244 nparticle_kind, nparticle_local local
257 nparticle_kind = atomic_kinds%n_els
264 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewalds.F97 node, np, nparticle_kind, nparticle_local local
133 nparticle_kind = SIZE(atomic_kind_set)
135 DO iparticle_kind = 1, nparticle_kind
152 DO iparticle_kind = 1, nparticle_kind
313 nparticle_kind, nparticle_local local
325 nparticle_kind = SIZE(atomic_kind_set)
330 DO iparticle_kind = 1, nparticle_kind
338 DO iparticle_kind = 1, nparticle_kind
399 iparticle_local, nparticle_kind, & local
411 nparticle_kind = SIZE(atomic_kind_set)
[all …]
H A Dfist_neighbor_list_control.F94 jkind, last_update, nparticle, nparticle_kind, nparticle_local, nshell, num_update, & local
136 nparticle_kind = SIZE(atomic_kind_set)
156 DO iparticle_kind = 1, nparticle_kind
207 ALLOCATE (full_nl(nparticle_kind, nparticle_kind))
209 DO ikind = 1, nparticle_kind
210 DO jkind = ikind, nparticle_kind
H A Dforce_env_utils.F83 my_log_unit, nparticle_kind, nparticle_local local
120 nparticle_kind = atomic_kinds%n_els
132 DO iparticle_kind = 1, nparticle_kind
145 DO iparticle_kind = 1, nparticle_kind
252 my_log_unit, nparticle_kind, nparticle_local local
288 nparticle_kind = atomic_kinds%n_els
294 DO iparticle_kind = 1, nparticle_kind
H A Dvirial_methods.F88 iparticle_local, j, nparticle_kind, & local
96 nparticle_kind = SIZE(atomic_kind_set)
100 DO iparticle_kind = 1, nparticle_kind
H A Ddistribution_methods.F125 nload, nmolecule, nmolecule_kind, nparticle_kind, npe, nsgf, output_unit local
169 nparticle_kind = SIZE(atomic_kind_set)
171 ALLOCATE (nparticle_local(nparticle_kind))
408 DO iparticle_kind = 1, nparticle_kind
494 myprow, n, natom, natom_mol, nclusters, nmolecule, nmolecule_kind, nparticle_kind, npcol, & local
539 nparticle_kind = SIZE(atomic_kind_set)
552 ALLOCATE (local_particle_col(nparticle_kind))
553 ALLOCATE (local_particle_row(nparticle_kind))
554 ALLOCATE (nparticle_local_row(nparticle_kind))
555 ALLOCATE (nparticle_local_col(nparticle_kind))
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Ddistribution_1d_types.F181 nparticle_kind, nparticle_local local
200 nparticle_kind = SIZE(local_particle_set)
201 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Ddistribution_1d_types.F182 nparticle_kind, nparticle_local local
201 nparticle_kind = SIZE(local_particle_set)
202 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dal_system_dynamics.F185 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local
209 nparticle_kind = SIZE(local_particles%n_el)
212 …check = (nparticle_kind <= SIZE(local_particles%n_el) .AND. nparticle_kind <= SIZE(local_particles…
216 DO iparticle_kind = 1, nparticle_kind
H A Dextended_system_dynamics.F247 iparticle_local, nparticle_kind, & local
254 nparticle_kind = SIZE(atomic_kind_set)
256 DO iparticle_kind = 1, nparticle_kind
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dal_system_dynamics.F187 iparticle_local, last_atom, nmol_local, nparticle, nparticle_kind, nparticle_local local
212 nparticle_kind = SIZE(local_particles%n_el)
215 …check = (nparticle_kind <= SIZE(local_particles%n_el) .AND. nparticle_kind <= SIZE(local_particles…
219 DO iparticle_kind = 1, nparticle_kind
H A Dextended_system_dynamics.F247 iparticle_local, nparticle_kind, & local
254 nparticle_kind = SIZE(atomic_kind_set)
256 DO iparticle_kind = 1, nparticle_kind

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