/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | cp_ddapc_types.F | 155 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 …]
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H A D | cp_ddapc.F | 256 …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
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H A D | qs_environment_types.F | 270 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)
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H A D | cp_ddapc_util.F | 110 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, &
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H A D | qs_ks_methods.F | 327 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
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H A D | qs_environment.F | 348 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_ddapc_types.F | 155 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 …]
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H A D | cp_ddapc.F | 256 …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
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H A D | qs_environment_types.F | 267 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)
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H A D | cp_ddapc_util.F | 110 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, &
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H A D | qs_ks_methods.F | 323 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
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H A D | qs_environment.F | 339 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
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