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Searched refs:aug_pools (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_gpw_forces.F256 aug_pools=qmmm_env%aug_pools, &
558 CALL pw_pools_give_back_pws(aug_pools, grids)
702 aug_pools=aug_pools, &
728 aug_pools=aug_pools, &
746 aug_pools=aug_pools, &
1150 aug_pools=aug_pools, &
1328 aug_pools=aug_pools, &
1429 aug_pools=qmmm_env%aug_pools, &
1544 ngrids = SIZE(aug_pools)
1663 ngrids = SIZE(aug_pools)
[all …]
H A Dqmmm_pw_grid.F73 IF (ASSOCIATED(qmmm_env%aug_pools)) THEN
74 CALL pw_pools_dealloc(qmmm_env%aug_pools)
76 ALLOCATE (qmmm_env%aug_pools(SIZE(pw_pools)))
79 NULLIFY (pool, qmmm_env%aug_pools(Ilevel)%pool)
90 CALL pw_pool_create(qmmm_env%aug_pools(Ilevel)%pool, &
H A Dqmmm_init.F584 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
585 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
601 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
602 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
619 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
620 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
H A Dqmmm_gpw_energy.F189 aug_pools=qmmm_env%aug_pools, &
245 aug_pools, cube_info, para_env, eps_mm_rspace, pw_pools, & argument
250 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: aug_pools local
270 CPASSERT(ASSOCIATED(aug_pools))
275 CALL pw_pools_create_pws(aug_pools, grids, use_data=REALDATA3D, in_space=REALSPACE)
328 aug_pools(Ilevel)%pool, &
342 CALL pw_pools_give_back_pws(aug_pools, grids)
H A Dqmmm_types_low.F227 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: aug_pools component
361 qmmm_env%aug_pools, qmmm_env%potentials, &
438 IF (ASSOCIATED(qmmm_env%aug_pools)) THEN
439 CALL pw_pools_dealloc(qmmm_env%aug_pools)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_gpw_forces.F256 aug_pools=qmmm_env%aug_pools,&
558 CALL pw_pools_give_back_pws(aug_pools,grids)
702 aug_pools=aug_pools,&
728 aug_pools=aug_pools,&
746 aug_pools=aug_pools,&
1151 aug_pools=aug_pools,&
1329 aug_pools=aug_pools,&
1430 aug_pools=qmmm_env%aug_pools,&
1545 ngrids = SIZE(aug_pools)
1664 ngrids = SIZE(aug_pools)
[all …]
H A Dqmmm_pw_grid.F73 IF (ASSOCIATED(qmmm_env%aug_pools)) THEN
74 CALL pw_pools_dealloc(qmmm_env%aug_pools)
76 ALLOCATE (qmmm_env%aug_pools(SIZE(pw_pools)))
79 NULLIFY (pool, qmmm_env%aug_pools(Ilevel)%pool)
90 CALL pw_pool_create(qmmm_env%aug_pools(Ilevel)%pool, &
H A Dqmmm_init.F584 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
585 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
601 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
602 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
619 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, &
620 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local)
H A Dqmmm_gpw_energy.F189 aug_pools=qmmm_env%aug_pools, &
245 aug_pools, cube_info, para_env, eps_mm_rspace, pw_pools, & argument
250 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: aug_pools local
270 CPASSERT(ASSOCIATED(aug_pools))
275 CALL pw_pools_create_pws(aug_pools, grids, use_data=REALDATA3D, in_space=REALSPACE)
328 aug_pools(Ilevel)%pool, &
342 CALL pw_pools_give_back_pws(aug_pools, grids)
H A Dqmmm_types_low.F227 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: aug_pools component
361 qmmm_env%aug_pools, qmmm_env%potentials, &
438 IF (ASSOCIATED(qmmm_env%aug_pools)) THEN
439 CALL pw_pools_dealloc(qmmm_env%aug_pools)