int2_rpagrd_data_t Derived Type

type, public, extends(int2_fock_data_t) :: int2_rpagrd_data_t


Inherits

type~~int2_rpagrd_data_t~~InheritsGraph type~int2_rpagrd_data_t int2_rpagrd_data_t type~int2_fock_data_t int2_fock_data_t type~int2_rpagrd_data_t->type~int2_fock_data_t type~int2_compute_data_t int2_compute_data_t type~int2_fock_data_t->type~int2_compute_data_t type~par_env_t par_env_t type~int2_compute_data_t->type~par_env_t pe

Components

Type Visibility Attributes Name Initial
logical, public :: multipass = .false.
integer, public :: num_passes = 1
integer, public :: cur_pass = 1
real(kind=dp), public :: scale_coulomb = 1.0d0
real(kind=dp), public :: scale_exchange = 1.0d0
type(par_env_t), public :: pe
integer, public :: nshells = 0
integer, public :: fockdim = 0
integer, public :: nthreads = 1
integer, public :: nfocks = 1
real(kind=dp), public, allocatable :: f(:,:,:)
real(kind=dp), public, allocatable :: dsh(:,:)
real(kind=dp), public :: max_den = 1.0d0
real(kind=dp), public, pointer :: d(:,:) => null()
real(kind=dp), public, allocatable :: hpp(:,:,:,:,:)
real(kind=dp), public, allocatable :: hpt(:,:,:,:,:)
real(kind=dp), public, allocatable :: hmm(:,:,:,:,:)
real(kind=dp), public, pointer :: xpy(:,:,:,:) => null()
real(kind=dp), public, pointer :: xmy(:,:,:,:) => null()
real(kind=dp), public, pointer :: t(:,:,:,:) => null()
integer, public :: np = 0
integer, public :: nm = 0
integer, public :: nt = 0
integer, public :: nspin = 0
integer, public :: nbf = 0
logical, public :: tamm_dancoff = .false.

Type-Bound Procedures

generic, public :: screen => screen_ij, screen_ijkl

  • private function int2_fock_data_t_screen_ij(this, xints, i, j) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(in) :: this
    real(kind=dp), intent(in), contiguous :: xints(:,:)
    integer, intent(in) :: i
    integer, intent(in) :: j

    Return Value real(kind=dp)

  • private function int2_fock_data_t_screen_ijkl(this, xints, i, j, k, l) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(in) :: this
    real(kind=dp), intent(in), contiguous :: xints(:,:)
    integer, intent(in) :: i
    integer, intent(in) :: j
    integer, intent(in) :: k
    integer, intent(in) :: l

    Return Value real(kind=dp)

procedure, public :: screen_ij => int2_fock_data_t_screen_ij

  • private function int2_fock_data_t_screen_ij(this, xints, i, j) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(in) :: this
    real(kind=dp), intent(in), contiguous :: xints(:,:)
    integer, intent(in) :: i
    integer, intent(in) :: j

    Return Value real(kind=dp)

procedure, public :: screen_ijkl => int2_fock_data_t_screen_ijkl

  • private function int2_fock_data_t_screen_ijkl(this, xints, i, j, k, l) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(in) :: this
    real(kind=dp), intent(in), contiguous :: xints(:,:)
    integer, intent(in) :: i
    integer, intent(in) :: j
    integer, intent(in) :: k
    integer, intent(in) :: l

    Return Value real(kind=dp)

procedure, public :: int2_fock_data_t_parallel_start

  • private subroutine int2_fock_data_t_parallel_start(this, basis, nthreads)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(inout), target :: this
    type(basis_set), intent(in) :: basis
    integer, intent(in) :: nthreads

procedure, public :: int2_fock_data_t_parallel_stop

  • private subroutine int2_fock_data_t_parallel_stop(this)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_fock_data_t), intent(inout) :: this

procedure, public :: parallel_start => int2_rpagrd_data_t_parallel_start

procedure, public :: parallel_stop => int2_rpagrd_data_t_parallel_stop

procedure, public :: init_screen => int2_rpagrd_data_t_init_screen

procedure, public :: update => int2_rpagrd_data_t_update

procedure, public :: clean => int2_rpagrd_data_t_clean

procedure, public, non_overridable :: hplus => int2_rpagrd_data_t_update_hplus

  • public subroutine int2_rpagrd_data_t_update_hplus(this, buf, hp, v)

    @brief Compute H^+[V] over a set of integrals

    Arguments

    Type IntentOptional Attributes Name
    class(int2_rpagrd_data_t), intent(inout) :: this
    type(int2_storage_t), intent(inout) :: buf
    real(kind=dp), intent(inout) :: hp(:,:,:)
    real(kind=dp), intent(in) :: v(:,:,:)

procedure, public, non_overridable :: hminus => int2_rpagrd_data_t_update_hminus

  • public subroutine int2_rpagrd_data_t_update_hminus(this, buf, hm, v)

    @brief Compute H^-[V] over a set of integrals

    Arguments

    Type IntentOptional Attributes Name
    class(int2_rpagrd_data_t), intent(inout) :: this
    type(int2_storage_t), intent(inout) :: buf
    real(kind=dp), intent(inout) :: hm(:,:,:)
    real(kind=dp), intent(in) :: v(:,:,:)