int2e_rys Module


Uses

  • module~~int2e_rys~~UsesGraph module~int2e_rys int2e_rys module~basis_tools basis_tools module~int2e_rys->module~basis_tools module~constants constants module~int2e_rys->module~constants module~precision precision module~int2e_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~~int2e_rys~~UsedByGraph module~int2e_rys int2e_rys module~int2_compute int2_compute module~int2_compute->module~int2e_rys proc~ints_exchange ints_exchange proc~ints_exchange->module~int2e_rys module~grd2 grd2 module~grd2->module~int2_compute module~tdhf_lib tdhf_lib module~tdhf_lib->module~int2_compute module~tdhf_mrsf_lib tdhf_mrsf_lib module~tdhf_mrsf_lib->module~int2_compute module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~int2_compute module~tdhf_z_vector_mod->module~tdhf_lib proc~fock_jk fock_jk proc~fock_jk->module~int2_compute proc~scf_driver scf_driver proc~scf_driver->module~int2_compute proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~int2_compute proc~tdhf_energy->module~tdhf_lib proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->module~int2_compute proc~tdhf_mrsf_energy->module~tdhf_lib proc~tdhf_mrsf_energy->module~tdhf_mrsf_lib proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->module~int2_compute proc~tdhf_sf_energy->module~tdhf_lib 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 proc~get_states_overlap get_states_overlap proc~get_states_overlap->module~tdhf_mrsf_lib proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~tdhf_lib proc~get_transition_density get_transition_density proc~get_transition_density->module~tdhf_lib proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~tdhf_lib proc~sfdmat sfdmat proc~sfdmat->module~tdhf_lib proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~tdhf_lib

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: MAXCONTR = 120

Derived Types

type, public ::  int2_rys_data_t

Components

Type Visibility Attributes Name Initial
integer, public :: id(4)
integer, public :: at(4)
integer, public :: am(4)
integer, public :: nbf(4)
integer, public :: flips(4)
integer, public :: nroots
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 :: 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(:,:)
integer, public :: ijklxyz(4,BAS_MXCART,4)
real(kind=dp), public :: quartet_cutoff

Type-Bound Procedures

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

Subroutines

public subroutine int2_rys_compute(ints, gdat, ppairs, zero_shq, mu2)

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(inout) :: ints(*)
type(int2_rys_data_t) :: gdat
type(int2_pair_storage), intent(in) :: ppairs
logical :: zero_shq
real(kind=dp), intent(in), optional :: mu2

public subroutine rys_print_eri(gdat, ints)

Arguments

Type IntentOptional Attributes Name
type(int2_rys_data_t), intent(in) :: gdat
real(kind=dp), intent(in) :: ints(:,:,:,:)