grd2_int_data_t Derived Type

type, public :: grd2_int_data_t


Components

Type Visibility Attributes Name Initial
logical, public :: skip(4)
integer, public :: id(4)
integer, public :: at(4)
integer, public :: am(4)
integer, public :: nbf(4)
integer, public :: der(4)
integer, public :: nder
integer, public :: nroots
integer, public :: invtyp
logical, public :: iandj
logical, public :: kandl
logical, public :: same
real(kind=dp), public, allocatable :: gijkl(:)
real(kind=dp), public, allocatable :: gnkl(:)
real(kind=dp), public, allocatable :: gnm(:)
real(kind=dp), public, allocatable :: dij(:,:)
real(kind=dp), public, allocatable :: dkl(:,:)
real(kind=dp), public, allocatable :: b00(:)
real(kind=dp), public, allocatable :: b01(:)
real(kind=dp), public, allocatable :: b10(:)
real(kind=dp), public, allocatable :: c00(:)
real(kind=dp), public, allocatable :: d00(:)
real(kind=dp), public, allocatable :: f00(:)
real(kind=dp), public, allocatable :: abv(:,:)
real(kind=dp), public, allocatable :: PQ(:,:)
real(kind=dp), public, allocatable :: PB(:,:)
real(kind=dp), public, allocatable :: QD(:,:)
real(kind=dp), public, allocatable :: rw(:,:)
real(kind=dp), public, allocatable :: ai(:)
real(kind=dp), public, allocatable :: aj(:)
real(kind=dp), public, allocatable :: ak(:)
real(kind=dp), public, allocatable :: al(:)
real(kind=dp), public, allocatable :: fi(:)
real(kind=dp), public, allocatable :: fj(:)
real(kind=dp), public, allocatable :: fk(:)
real(kind=dp), public, allocatable :: fl(:)
integer, public :: ijklxyz(4,BAS_MXCART,4)
real(kind=dp), public :: fd(3,4)
real(kind=dp), public :: dtol
real(kind=dp), public :: dabcut

Type-Bound Procedures

procedure, public :: init => gdat_init

  • private subroutine gdat_init(gdat, maxang, nder, dtol, dabcut, stat)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_int_data_t), intent(inout) :: gdat
    integer, intent(in) :: maxang
    integer, intent(in) :: nder
    real(kind=dp), intent(in) :: dtol
    real(kind=dp), intent(in) :: dabcut
    integer, intent(out) :: stat

procedure, public :: clean => gdat_clean

  • private subroutine gdat_clean(gdat)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_int_data_t), intent(inout) :: gdat

procedure, public :: set_ids => gdat_set_ids

  • private subroutine gdat_set_ids(gdat, basis, i, j, k, l)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_int_data_t), intent(inout) :: gdat
    type(basis_set), intent(in) :: basis
    integer, intent(in) :: i
    integer, intent(in) :: j
    integer, intent(in) :: k
    integer, intent(in) :: l