17 USE dbcsr_api,
ONLY: dbcsr_p_type
24 #include "./base/base_uses.f90"
29 LOGICAL,
PRIVATE,
PARAMETER :: debug_this_module = .true.
30 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_ks_qmmm_types'
32 PUBLIC :: qs_ks_qmmm_env_type
47 TYPE qs_ks_qmmm_env_type
49 REAL(KIND=
dp) :: pc_ener
50 TYPE(pw_env_type),
POINTER :: pw_env
51 TYPE(pw_r3d_rs_type) :: v_qmmm_rspace
52 TYPE(pw_r3d_rs_type),
POINTER :: v_metal_rspace
53 TYPE(cube_info_type),
DIMENSION(:),
POINTER :: cube_info
54 TYPE(dbcsr_p_type),
DIMENSION(:), &
56 END TYPE qs_ks_qmmm_env_type
68 TYPE(qs_ks_qmmm_env_type),
INTENT(INOUT) :: ks_qmmm_env
71 TYPE(pw_pool_type),
POINTER :: pool
73 CALL pw_env_get(ks_qmmm_env%pw_env, auxbas_pw_pool=pool)
74 CALL pool%give_back_pw(ks_qmmm_env%v_qmmm_rspace)
76 IF (
ASSOCIATED(ks_qmmm_env%cube_info))
THEN
77 DO i = 1,
SIZE(ks_qmmm_env%cube_info)
80 DEALLOCATE (ks_qmmm_env%cube_info)
82 IF (
ASSOCIATED(ks_qmmm_env%matrix_h))
THEN
DBCSR operations in CP2K.
for a given dr()/dh(r) this will provide the bounds to be used if one wants to go over a sphere-subre...
subroutine, public destroy_cube_info(info)
...
Defines the basic variable types.
integer, parameter, public dp
container for various plainwaves related things
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
subroutine, public qs_ks_qmmm_release(ks_qmmm_env)
releases the ks_qmmm_env (see doc/ReferenceCounting.html)