grd2 Module


Uses

  • module~~grd2~~UsesGraph module~grd2 grd2 module~basis_tools basis_tools module~grd2->module~basis_tools module~constants constants module~grd2->module~constants module~grd2_rys grd2_rys module~grd2->module~grd2_rys module~int2_compute int2_compute module~grd2->module~int2_compute module~io_constants io_constants module~grd2->module~io_constants module~precision precision module~grd2->module~precision module~basis_tools->module~constants module~basis_tools->module~io_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~parallel parallel module~basis_tools->module~parallel module~constants->module~precision module~grd2_rys->module~basis_tools module~grd2_rys->module~constants module~grd2_rys->module~precision module~int2_compute->module~basis_tools module~int2_compute->module~precision module~int2_compute->module~atomic_structure_m module~int2_pairs int2_pairs module~int2_compute->module~int2_pairs module~int2e_libint int2e_libint module~int2_compute->module~int2e_libint module~int2e_rys int2e_rys module~int2_compute->module~int2e_rys module~messages messages module~int2_compute->module~messages module~int2_compute->module~parallel module~precision->iso_fortran_env iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~int2_pairs->module~precision module~int2e_libint->module~constants module~int2e_libint->module~precision module~int2e_libint->module~int2_pairs module~int2e_libint->iso_c_binding module~libint_f libint_f module~int2e_libint->module~libint_f module~int2e_rys->module~basis_tools module~int2e_rys->module~constants module~int2e_rys->module~precision module~messages->module~io_constants module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi module~libint_f->iso_c_binding

Used by

  • module~~grd2~~UsedByGraph module~grd2 grd2 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
character(len=*), public, parameter :: module_name = "grd2"
character(len=1), public, parameter :: bfchars(0:6) = ['S', 'P', 'D', 'F', 'G', 'H', 'I']

Abstract Interfaces

abstract interface

  • public subroutine grd2_compute_data_t_init(this)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_compute_data_t), intent(inout), target :: this

abstract interface

  • public subroutine grd2_compute_data_t_clean(this)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_compute_data_t), intent(inout), target :: this

abstract interface

  • public subroutine grd2_compute_data_t_get_density(this, basis, id, dab, dabmax)

    Arguments

    Type IntentOptional Attributes Name
    class(grd2_compute_data_t), intent(inout), target :: this
    type(basis_set), intent(in) :: basis
    integer, intent(in) :: id(4)
    real(kind=dp), intent(out), target :: dab(*)
    real(kind=dp), intent(out) :: dabmax

Derived Types

type, public, abstract ::  grd2_compute_data_t

Components

Type Visibility Attributes Name Initial
logical, public :: attenuated = .false.
real(kind=dp), public :: mu = 1.0d99
real(kind=dp), public :: hfscale = 1.0d0
real(kind=dp), public :: hfscale2 = 1.0d0
real(kind=dp), public :: coulscale = 1.0d0
integer, public :: cur_pass = 1

Type-Bound Procedures

procedure(grd2_compute_data_t_init), public, deferred, pass :: init
procedure(grd2_compute_data_t_clean), public, deferred, pass :: clean
procedure(grd2_compute_data_t_get_density), public, deferred, pass :: get_density

Subroutines

public subroutine grd2_driver(infos, basis, de, gcomp, cam, alpha, beta, mu)

@brief The driver for the two electron gradient

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout), target :: infos
type(basis_set), intent(in) :: basis
real(kind=dp), intent(inout) :: de(:,:)
class(grd2_compute_data_t), intent(inout) :: gcomp
logical, intent(in), optional :: cam
real(kind=dp), intent(in), optional :: alpha
real(kind=dp), intent(in), optional :: beta
real(kind=dp), intent(in), optional :: mu