/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | wiener_process.F | 71 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
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H A D | integrator.F | 191 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 …]
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H A D | integrator_utils.F | 339 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 …]
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H A D | md_conserved_quantities.F | 472 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | wiener_process.F | 71 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
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H A D | integrator.F | 194 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 …]
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H A D | integrator_utils.F | 339 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 …]
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H A D | md_conserved_quantities.F | 472 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ewalds.F | 97 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 …]
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H A D | fist_neighbor_list_control.F | 94 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
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H A D | force_env_utils.F | 83 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
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H A D | virial_methods.F | 88 iparticle_local, j, nparticle_kind, & local 96 nparticle_kind = SIZE(atomic_kind_set) 100 DO iparticle_kind = 1, nparticle_kind
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H A D | distribution_methods.F | 128 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 …]
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H A D | input_restart_force_eval.F | 244 nparticle_kind, nparticle_local local 257 nparticle_kind = atomic_kinds%n_els 264 DO iparticle_kind = 1, nparticle_kind
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ewalds.F | 97 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 …]
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H A D | fist_neighbor_list_control.F | 94 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
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H A D | force_env_utils.F | 83 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
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H A D | virial_methods.F | 88 iparticle_local, j, nparticle_kind, & local 96 nparticle_kind = SIZE(atomic_kind_set) 100 DO iparticle_kind = 1, nparticle_kind
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H A D | distribution_methods.F | 125 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/ |
H A D | distribution_1d_types.F | 181 nparticle_kind, nparticle_local local 200 nparticle_kind = SIZE(local_particle_set) 201 DO iparticle_kind = 1, nparticle_kind
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/dports/science/cp2k-data/cp2k-7.1.0/src/common/ |
H A D | distribution_1d_types.F | 182 nparticle_kind, nparticle_local local 201 nparticle_kind = SIZE(local_particle_set) 202 DO iparticle_kind = 1, nparticle_kind
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 185 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
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H A D | extended_system_dynamics.F | 247 iparticle_local, nparticle_kind, & local 254 nparticle_kind = SIZE(atomic_kind_set) 256 DO iparticle_kind = 1, nparticle_kind
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | al_system_dynamics.F | 187 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
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H A D | extended_system_dynamics.F | 247 iparticle_local, nparticle_kind, & local 254 nparticle_kind = SIZE(atomic_kind_set) 256 DO iparticle_kind = 1, nparticle_kind
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