uniform_single_excit_wrapper Subroutine

public subroutine uniform_single_excit_wrapper(nI, ilutI, nJ, ilutJ, ex, tpar, store, pGen)

Wrapper function for creating a uniform single excitation


Type IntentOptional Attributes Name
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(out) :: ex(2,maxExcit)
logical, intent(out) :: tpar
type(excit_gen_store_type), intent(inout), target :: store
real(kind=dp), intent(out) :: pGen


Source Code

    subroutine uniform_single_excit_wrapper(nI, ilutI, nJ, ilutJ, ex, tpar, store, pgen)
        implicit none
        integer, intent(in) :: nI(nel)
        integer(n_int), intent(in) :: ilutI(0:NIfTot)
        integer, intent(out) :: nJ(nel), ex(2, maxExcit)
        integer(n_int), intent(out) :: ilutJ(0:NIfTot)
        logical, intent(out) :: tpar
        real(dp), intent(out) :: pGen
        type(excit_gen_store_type), intent(inout), target :: store

        ! First, count the number of available orbitals per irrep
        if (.not. store%tFilled) then
            call construct_class_counts(nI, store%ClassCountOcc, &
            store%tFilled = .true.
        end if
        pDoubNew = 1.0 - pSingles
        ! Then, chose uniformly from them
        call createSingleExcit(nI, nJ, store%ClassCountOcc, store%classCountUnocc, ilutI, &
                               ex, tPar, pGen)

        if (nJ(1) /= 0) then
            ! set the output ilut
            ilutJ = ilutI
            clr_orb(ilutJ, ex(1, 1))
            set_orb(ilutJ, ex(2, 1))
            ilutJ = 0_n_int
        end if
    end subroutine uniform_single_excit_wrapper