18 #include "./base/base_uses.f90"
24 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_gcp_types'
30 REAL(KIND=
dp) :: rcsto
32 REAL(KIND=
dp) :: nbvirt
33 REAL(KIND=
dp) :: eamiss
34 REAL(KIND=
dp),
DIMENSION(6) :: al
35 REAL(KIND=
dp),
DIMENSION(6) :: cl
36 END TYPE qs_gcp_kind_type
39 LOGICAL :: do_gcp = .false.
41 CHARACTER(LEN=default_string_length) :: parameter_file_name
43 CHARACTER(LEN=default_string_length), &
44 DIMENSION(:),
POINTER :: kind_type => null()
45 REAL(KIND=
dp),
DIMENSION(:),
POINTER :: ea => null()
47 REAL(KIND=
dp) :: alpha, beta, sigma, eta
49 TYPE(neighbor_list_set_p_type), &
50 DIMENSION(:),
POINTER :: sab_gcp => null()
52 TYPE(qs_gcp_kind_type),
DIMENSION(:), &
53 POINTER :: gcp_kind => null()
68 TYPE(qs_gcp_type),
POINTER :: gcp_env
70 IF (
ASSOCIATED(gcp_env))
THEN
73 IF (
ASSOCIATED(gcp_env%kind_type))
THEN
74 DEALLOCATE (gcp_env%kind_type)
76 IF (
ASSOCIATED(gcp_env%ea))
THEN
77 DEALLOCATE (gcp_env%ea)
80 IF (
ASSOCIATED(gcp_env%gcp_kind))
THEN
81 DEALLOCATE (gcp_env%gcp_kind)
Defines the basic variable types.
integer, parameter, public dp
integer, parameter, public default_string_length
Definition of gCP types for DFT calculations.
subroutine, public qs_gcp_release(gcp_env)
...
Define the neighbor list data types and the corresponding functionality.
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets