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Searched refs:cp_ddapc_ewald (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcp_ddapc_types.F155 IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. cp_ddapc_ewald%do_decoupling) THEN
169 IF (cp_ddapc_ewald%do_solvation) THEN
278 ALLOCATE (cp_ddapc_ewald)
284 cp_ddapc_ewald%coeff_mm, &
285 cp_ddapc_ewald%coeff_qm)
330 IF (cp_ddapc_ewald%do_decoupling .OR. cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
341 … CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
356 … CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
450 CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_qm, cp_ddapc_ewald%coeff_qm)
453 CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_mm, cp_ddapc_ewald%coeff_mm)
[all …]
H A Dcp_ddapc.F256 …apply_decpl = qs_env%cp_ddapc_ewald%do_decoupling .OR. qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl
276 CPASSERT(ASSOCIATED(qs_env%cp_ddapc_ewald))
281 IF (qs_env%cp_ddapc_ewald%do_decoupling) THEN
284 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
315 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .AND. (iw > 0)) THEN
329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, &
332 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, &
495 apply_solvation = qs_env%cp_ddapc_ewald%do_solvation
H A Dqs_environment_types.F270 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald component
524 … neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
625 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald local
769 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
923 NULLIFY (qs_env%cp_ddapc_ewald)
1077 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, & argument
1125 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald local
1307 IF (PRESENT(cp_ddapc_ewald)) THEN
1308 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1533 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
H A Dcp_ddapc_util.F110 allocate_ddapc_env = qs_env%cp_ddapc_ewald%do_solvation .OR. &
111 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
112 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
113 qs_env%cp_ddapc_ewald%do_restraint
121 qs_env%cp_ddapc_ewald%do_property
171 qs_env%cp_ddapc_ewald, &
H A Dqs_ks_methods.F327 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
328 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
329 qs_env%cp_ddapc_ewald%do_solvation
H A Dqs_environment.F348 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_ddapc_types.F155 IF (cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. cp_ddapc_ewald%do_decoupling) THEN
169 IF (cp_ddapc_ewald%do_solvation) THEN
278 ALLOCATE (cp_ddapc_ewald)
284 cp_ddapc_ewald%coeff_mm, &
285 cp_ddapc_ewald%coeff_qm)
330 IF (cp_ddapc_ewald%do_decoupling .OR. cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
341 … CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
356 … CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
450 CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_qm, cp_ddapc_ewald%coeff_qm)
453 CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_mm, cp_ddapc_ewald%coeff_mm)
[all …]
H A Dcp_ddapc.F256 …apply_decpl = qs_env%cp_ddapc_ewald%do_decoupling .OR. qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl
276 CPASSERT(ASSOCIATED(qs_env%cp_ddapc_ewald))
281 IF (qs_env%cp_ddapc_ewald%do_decoupling) THEN
284 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
315 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .AND. (iw > 0)) THEN
329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, &
332 IF (qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl) THEN
333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, &
495 apply_solvation = qs_env%cp_ddapc_ewald%do_solvation
H A Dqs_environment_types.F267 TYPE(cp_ddapc_ewald_type), POINTER :: cp_ddapc_ewald component
512 … neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, &
612 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald local
749 IF (PRESENT(cp_ddapc_ewald)) cp_ddapc_ewald => qs_env%cp_ddapc_ewald
902 NULLIFY (qs_env%cp_ddapc_ewald)
1047 linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, & argument
1094 TYPE(cp_ddapc_ewald_type), OPTIONAL, POINTER :: cp_ddapc_ewald local
1268 IF (PRESENT(cp_ddapc_ewald)) THEN
1269 qs_env%cp_ddapc_ewald => cp_ddapc_ewald
1482 CALL cp_ddapc_ewald_release(qs_env%cp_ddapc_ewald)
H A Dcp_ddapc_util.F110 allocate_ddapc_env = qs_env%cp_ddapc_ewald%do_solvation .OR. &
111 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
112 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
113 qs_env%cp_ddapc_ewald%do_restraint
121 qs_env%cp_ddapc_ewald%do_property
171 qs_env%cp_ddapc_ewald, &
H A Dqs_ks_methods.F323 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
324 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
325 qs_env%cp_ddapc_ewald%do_solvation
H A Dqs_environment.F339 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &