ClassicAbInitExcitationGenerator_t Derived Type

type, public, abstract, extends(ExcitationGenerator_t) :: ClassicAbInitExcitationGenerator_t

this abstract excitation generator covers all ab initio Hamiltonians in the typical sense (i.e. up to double excitations)


Contents

Variables

Type-Bound Procedures


Components

Type Visibility Attributes Name Initial
class(DoubleExcitationGenerator_t), public, allocatable :: doubles_generator
class(SingleExcitationGenerator_t), public, allocatable :: singles_generator

Type-Bound Procedures

procedure, public :: gen_exc => abinit_gen_exc

  • private subroutine abinit_gen_exc(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type)

    Arguments

    Type IntentOptional Attributes Name
    class(ClassicAbInitExcitationGenerator_t), intent(inout) :: this
    integer, intent(in) :: nI(nel)
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    integer, intent(out) :: nJ(nel)
    integer(kind=n_int), intent(out) :: ilutJ(0:NifTot)
    integer, intent(in) :: exFlag
    integer, intent(out) :: ic
    integer, intent(out) :: ex(2,maxExcit)
    logical, intent(out) :: tParity
    real(kind=dp), intent(out) :: pGen
    real(kind=dp), intent(out) :: hel
    type(excit_gen_store_type), intent(inout), target :: store
    integer, intent(in), optional :: part_type

procedure, public :: get_pgen => abinit_get_pgen

  • private function abinit_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(ClassicAbInitExcitationGenerator_t), intent(inout) :: this
    integer, intent(in) :: nI(nel)
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    integer, intent(in) :: ex(2,maxExcit)
    integer, intent(in) :: ic
    integer, intent(in) :: ClassCount2(ScratchSize)
    integer, intent(in) :: ClassCountUnocc2(ScratchSize)

    Return Value real(kind=dp)

procedure, public :: gen_all_excits => abinit_gen_all_excits

  • private subroutine abinit_gen_all_excits(this, nI, n_excits, det_list)

    Arguments

    Type IntentOptional Attributes Name
    class(ClassicAbInitExcitationGenerator_t), intent(in) :: this
    integer, intent(in) :: nI(nEl)
    integer, intent(out) :: n_excits
    integer(kind=n_int), intent(out), allocatable :: det_list(:,:)

procedure, public :: finalize => abinit_finalize