Searched refs:aug_pools (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_gpw_forces.F | 256 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 …]
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H A D | qmmm_pw_grid.F | 73 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, &
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H A D | qmmm_init.F | 584 … 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)
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H A D | qmmm_gpw_energy.F | 189 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)
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H A D | qmmm_types_low.F | 227 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_gpw_forces.F | 256 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 …]
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H A D | qmmm_pw_grid.F | 73 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, &
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H A D | qmmm_init.F | 584 … 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)
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H A D | qmmm_gpw_energy.F | 189 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)
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H A D | qmmm_types_low.F | 227 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)
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