int2_compute_data_t Derived Type

type, public, abstract :: int2_compute_data_t


Inherits

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

Inherited by

type~~int2_compute_data_t~~InheritedByGraph type~int2_compute_data_t int2_compute_data_t type~int2_fock_data_t int2_fock_data_t type~int2_fock_data_t->type~int2_compute_data_t type~int2_mrsf_data_t int2_mrsf_data_t type~int2_mrsf_data_t->type~int2_fock_data_t type~int2_rhf_data_t int2_rhf_data_t type~int2_rhf_data_t->type~int2_fock_data_t type~int2_rpagrd_data_t int2_rpagrd_data_t type~int2_rpagrd_data_t->type~int2_fock_data_t type~int2_td_data_t int2_td_data_t type~int2_td_data_t->type~int2_fock_data_t type~int2_urohf_data_t int2_urohf_data_t type~int2_urohf_data_t->type~int2_fock_data_t type~int2_tdgrd_data_t int2_tdgrd_data_t type~int2_tdgrd_data_t->type~int2_td_data_t

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

Type-Bound Procedures

procedure(int2_compute_data_parallel_start), public, deferred, pass :: parallel_start

  • subroutine int2_compute_data_parallel_start(this, basis, nthreads) Prototype

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_data_t), intent(inout), target :: this
    type(basis_set), intent(in) :: basis
    integer, intent(in) :: nthreads

procedure(int2_compute_data_parallel_stop), public, deferred, pass :: parallel_stop

  • subroutine int2_compute_data_parallel_stop(this) Prototype

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_data_t), intent(inout) :: this

procedure(int2_compute_data_update), public, deferred, pass :: update

  • subroutine int2_compute_data_update(this, buf) Prototype

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_data_t), intent(inout) :: this
    type(int2_storage_t), intent(inout) :: buf

procedure(int2_compute_data_clean), public, deferred, pass :: clean

  • subroutine int2_compute_data_clean(this) Prototype

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_data_t), intent(inout) :: this

procedure, public, pass :: screen_ij => int2_compute_data_t_screen_ij

  • private function int2_compute_data_t_screen_ij(this, xints, i, j) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_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, pass :: screen_ijkl => int2_compute_data_t_screen_ijkl

  • private function int2_compute_data_t_screen_ijkl(this, xints, i, j, k, l) result(res)

    Arguments

    Type IntentOptional Attributes Name
    class(int2_compute_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)

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)