| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | fist_nonbond_env_types.F | 277 ALLOCATE (fist_nonbond_env)
279 NULLIFY (fist_nonbond_env%potparm)
291 NULLIFY (fist_nonbond_env%charges)
344 fist_nonbond_env%lup = 0
345 fist_nonbond_env%aup = 0
349 fist_nonbond_env%counter = 0
350 fist_nonbond_env%last_update = 0
351 fist_nonbond_env%num_update = 0
353 fist_nonbond_env%ref_count = 1
445 fist_nonbond_env%ref_count = fist_nonbond_env%ref_count + 1
[all …]
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| H A D | fist_force.F | 190 molecule_kind_set=molecule_kind_set, fist_nonbond_env=fist_nonbond_env, &
226 IF (fist_nonbond_env%do_nonbonded) THEN
288 IF (fist_nonbond_env%do_nonbonded) THEN
359 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
374 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
413 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
440 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
469 IF (fist_nonbond_env%do_nonbonded) THEN
479 CALL bonded_correct_gaussian(fist_nonbond_env, &
903 NULLIFY (logger, print_key, fist_nonbond_env)
[all …]
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| H A D | fist_environment_types.F | 87 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env component
168 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env local
204 IF (PRESENT(fist_nonbond_env)) fist_nonbond_env => fist_env%fist_nonbond_env
251 NULLIFY (fist_env%fist_nonbond_env)
297 fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, & argument
309 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env local
350 IF (PRESENT(fist_nonbond_env)) THEN
351 CALL fist_nonbond_env_retain(fist_nonbond_env)
352 CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
353 fist_env%fist_nonbond_env => fist_nonbond_env
[all …]
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| H A D | manybody_quip.F | 52 …NE quip_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, fist_nonbond_env, & argument
58 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
87 MARK_USED(fist_nonbond_env)
160 CALL fist_nonbond_env_get(fist_nonbond_env, quip_data=quip_data)
163 CALL fist_nonbond_env_set(fist_nonbond_env, quip_data=quip_data)
196 SUBROUTINE quip_add_force_virial(fist_nonbond_env, force, virial) argument
197 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
209 MARK_USED(fist_nonbond_env)
214 CALL fist_nonbond_env_get(fist_nonbond_env, quip_data=quip_data)
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| H A D | fist_environment.F | 117 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
128 NULLIFY (ewald_env, fist_nonbond_env, qmmm_env, cell_section, &
174 ewald_env, fist_nonbond_env, root_section, para_env, qmmm=qmmm, &
198 CALL fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env, ewald_env, &
204 CALL fist_nonbond_env_release(fist_nonbond_env)
227 SUBROUTINE fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env, & argument
234 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
278 fist_nonbond_env%charges)
317 fist_nonbond_env=fist_nonbond_env, &
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| H A D | fist_pol_scf.F | 81 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
147 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
193 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
284 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
360 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
412 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
421 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
498 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
679 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
[all …]
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| H A D | fist_neighbor_list_control.F | 76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
83 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
117 CALL fist_nonbond_env_get(fist_nonbond_env, &
247 CALL fist_nonbond_env_set(fist_nonbond_env, &
308 CALL fist_nonbond_env_set(fist_nonbond_env, counter=counter)
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| H A D | force_fields.F | 85 molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, & argument
94 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
178 … ewald_env, fist_nonbond_env, ff_type, root_section, qmmm, qmmm_env, mm_section, &
186 molecule_set, mm_section, fist_nonbond_env%charges)
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| H A D | manybody_eam.F | 49 SUBROUTINE density_nonbond(fist_nonbond_env, particle_set, cell, para_env) argument
50 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
76 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
102 CALL fist_nonbond_env_set(fist_nonbond_env, eam_data=eam_data)
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| H A D | fist_nonbond_force.F | 82 SUBROUTINE force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, & argument
86 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
135 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
251 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
252 qeff_a = fist_nonbond_env%charges(atom_a)
253 qeff_b = fist_nonbond_env%charges(atom_b)
643 SUBROUTINE bonded_correct_gaussian(fist_nonbond_env, atomic_kind_set, & argument
647 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
686 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
742 IF (ASSOCIATED(fist_nonbond_env%charges)) qeff_a = fist_nonbond_env%charges(atom_a)
[all …]
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| H A D | manybody_potential.F | 73 SUBROUTINE energy_manybody(fist_nonbond_env, atomic_kind_set, local_particles, & argument
76 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
114 CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
159 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, natom_types=nkinds)
163 fist_nonbond_env, pot_quip, para_env)
349 SUBROUTINE force_nonbond_manybody(fist_nonbond_env, particle_set, cell, & argument
352 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
388 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, potparm=potparm, &
417 CALL quip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond)
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| H A D | qmmm_create.F | 132 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
148 NULLIFY (fist_scale_charge_link, print_section, fist_nonbond_env)
290 CALL fist_env_get(fist_env, fist_nonbond_env=fist_nonbond_env)
299 charges=fist_nonbond_env%charges, &
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| H A D | force_fields_util.F | 106 … molecule_set, ewald_env, fist_nonbond_env, ff_type, root_section, qmmm, & argument
115 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
320 CALL fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, &
324 CALL fist_nonbond_env_set(fist_nonbond_env, charges=charges)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | fist_nonbond_env_types.F | 277 ALLOCATE (fist_nonbond_env)
279 NULLIFY (fist_nonbond_env%potparm)
291 NULLIFY (fist_nonbond_env%charges)
344 fist_nonbond_env%lup = 0
345 fist_nonbond_env%aup = 0
349 fist_nonbond_env%counter = 0
350 fist_nonbond_env%last_update = 0
351 fist_nonbond_env%num_update = 0
353 fist_nonbond_env%ref_count = 1
445 fist_nonbond_env%ref_count = fist_nonbond_env%ref_count + 1
[all …]
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| H A D | fist_force.F | 190 molecule_kind_set=molecule_kind_set, fist_nonbond_env=fist_nonbond_env, &
226 IF (fist_nonbond_env%do_nonbonded) THEN
288 IF (fist_nonbond_env%do_nonbonded) THEN
359 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
374 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
413 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
440 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
469 IF (fist_nonbond_env%do_nonbonded) THEN
479 CALL bonded_correct_gaussian(fist_nonbond_env, &
903 NULLIFY (logger, print_key, fist_nonbond_env)
[all …]
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| H A D | fist_environment_types.F | 87 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env component
168 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env local
204 IF (PRESENT(fist_nonbond_env)) fist_nonbond_env => fist_env%fist_nonbond_env
251 NULLIFY (fist_env%fist_nonbond_env)
297 fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, & argument
309 TYPE(fist_nonbond_env_type), OPTIONAL, POINTER :: fist_nonbond_env local
350 IF (PRESENT(fist_nonbond_env)) THEN
351 CALL fist_nonbond_env_retain(fist_nonbond_env)
352 CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
353 fist_env%fist_nonbond_env => fist_nonbond_env
[all …]
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| H A D | manybody_quip.F | 52 …NE quip_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, fist_nonbond_env, & argument
58 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
87 MARK_USED(fist_nonbond_env)
160 CALL fist_nonbond_env_get(fist_nonbond_env, quip_data=quip_data)
163 CALL fist_nonbond_env_set(fist_nonbond_env, quip_data=quip_data)
196 SUBROUTINE quip_add_force_virial(fist_nonbond_env, force, virial) argument
197 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
209 MARK_USED(fist_nonbond_env)
214 CALL fist_nonbond_env_get(fist_nonbond_env, quip_data=quip_data)
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| H A D | fist_environment.F | 117 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
128 NULLIFY (ewald_env, fist_nonbond_env, qmmm_env, cell_section, &
174 ewald_env, fist_nonbond_env, root_section, para_env, qmmm=qmmm, &
198 CALL fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env, ewald_env, &
204 CALL fist_nonbond_env_release(fist_nonbond_env)
227 SUBROUTINE fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env, & argument
234 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
278 fist_nonbond_env%charges)
317 fist_nonbond_env=fist_nonbond_env, &
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| H A D | fist_pol_scf.F | 81 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
147 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
193 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
284 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
360 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
412 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
421 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
498 CALL eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, cell, &
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
679 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
[all …]
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| H A D | fist_neighbor_list_control.F | 76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
83 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
117 CALL fist_nonbond_env_get(fist_nonbond_env, &
247 CALL fist_nonbond_env_set(fist_nonbond_env, &
308 CALL fist_nonbond_env_set(fist_nonbond_env, counter=counter)
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| H A D | force_fields.F | 85 molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, & argument
94 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
178 … ewald_env, fist_nonbond_env, ff_type, root_section, qmmm, qmmm_env, mm_section, &
186 molecule_set, mm_section, fist_nonbond_env%charges)
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| H A D | manybody_eam.F | 49 SUBROUTINE density_nonbond(fist_nonbond_env, particle_set, cell, para_env) argument
50 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
76 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
102 CALL fist_nonbond_env_set(fist_nonbond_env, eam_data=eam_data)
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| H A D | fist_nonbond_force.F | 82 SUBROUTINE force_nonbond(fist_nonbond_env, ewald_env, particle_set, cell, & argument
86 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
135 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
251 IF (ASSOCIATED(fist_nonbond_env%charges)) THEN
252 qeff_a = fist_nonbond_env%charges(atom_a)
253 qeff_b = fist_nonbond_env%charges(atom_b)
643 SUBROUTINE bonded_correct_gaussian(fist_nonbond_env, atomic_kind_set, & argument
647 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
686 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
742 IF (ASSOCIATED(fist_nonbond_env%charges)) qeff_a = fist_nonbond_env%charges(atom_a)
[all …]
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| H A D | manybody_potential.F | 73 SUBROUTINE energy_manybody(fist_nonbond_env, atomic_kind_set, local_particles, & argument
76 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
114 CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
159 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, natom_types=nkinds)
163 fist_nonbond_env, pot_quip, para_env)
349 SUBROUTINE force_nonbond_manybody(fist_nonbond_env, particle_set, cell, & argument
352 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
388 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, potparm=potparm, &
417 CALL quip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond)
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| H A D | qmmm_create.F | 132 TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env local
148 NULLIFY (fist_scale_charge_link, print_section, fist_nonbond_env)
290 CALL fist_env_get(fist_env, fist_nonbond_env=fist_nonbond_env)
299 charges=fist_nonbond_env%charges, &
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