grd2_rys Module


Uses

  • module~~grd2_rys~~UsesGraph module~grd2_rys grd2_rys module~basis_tools basis_tools module~grd2_rys->module~basis_tools module~constants constants module~grd2_rys->module~constants module~precision precision module~grd2_rys->module~precision module~basis_tools->module~constants module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~constants->module~precision module~precision->iso_fortran_env iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi

Used by

  • module~~grd2_rys~~UsedByGraph module~grd2_rys grd2_rys module~grd2 grd2 module~grd2->module~grd2_rys module~hf_gradient_mod hf_gradient_mod module~hf_gradient_mod->module~grd2 module~tdhf_gradient_mod tdhf_gradient_mod module~tdhf_gradient_mod->module~grd2

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: MAXCONTR = 120
logical, public, parameter :: skips(4,16) = reshape([.true., .true., .true., .true., .true., .true., .true., .false., .true., .true., .false., .true., .true., .true., .false., .false., .true., .true., .false., .false., .true., .false., .true., .true., .true., .false., .true., .false., .true., .false., .true., .false., .true., .false., .false., .true., .true., .false., .false., .true., .false., .true., .true., .true., .false., .true., .true., .false., .false., .true., .false., .true., .false., .false., .true., .true., .false., .false., .false., .true., .false., .false., .false., .false.], shape(skips))
logical, public :: dbg = .false.

Derived Types

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
procedure, public :: clean => gdat_clean
procedure, public :: set_ids => gdat_set_ids

Subroutines

public subroutine grd2_rys_compute(gdat, ppairs, dab, dabmax, mu2)

Arguments

Type IntentOptional Attributes Name
type(grd2_int_data_t) :: gdat
type(int2_pair_storage), intent(in) :: ppairs
real(kind=dp), intent(in) :: dab(*)
real(kind=dp), intent(in) :: dabmax
real(kind=dp), intent(in), optional :: mu2