gen_excit_uniform_k_space_hub_test Subroutine

public subroutine gen_excit_uniform_k_space_hub_test(nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, run)

Arguments

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(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 :: run

Contents


Source Code

    subroutine gen_excit_uniform_k_space_hub_test(nI, ilutI, nJ, ilutJ, exFlag, ic, &
                                                  ex, tParity, pGen, hel, store, run)

        integer, intent(in) :: nI(nel), exFlag
        integer(n_int), intent(in) :: ilutI(0:NIfTot)
        integer, intent(out) :: nJ(nel), ic
        integer, intent(out) :: ex(2, maxExcit)
        integer(n_int), intent(out) :: ilutJ(0:NifTot)
        real(dp), intent(out) :: pGen
        logical, intent(out) :: tParity
        HElement_t(dp), intent(out) :: hel
        type(excit_gen_store_type), intent(inout), target :: store
        integer, intent(in), optional :: run
        integer :: elecs(3), temp_ex(2, 3)

        unused_var(exFlag)
        unused_var(store)
        unused_var(run)

        hel = h_cast(0.0_dp)
        ilutJ = 0_n_int
        ic = 0
        nJ(1) = 0
        elecs = 0
        ex = 0

        if (genrand_real2_dsfmt() < pDoubles) then

            ! double excitation
            ic = 2

            if (genrand_real2_dsfmt() < pParallel) then

                call gen_uniform_double_para(nI, ilutI, nJ, ilutJ, temp_ex, tParity, pgen)

                pgen = pgen * pDoubles * pParallel

            else

                call gen_uniform_double_anti(nI, ilutI, nJ, ilutJ, temp_ex, tParity, pgen)

                pgen = pgen * pDoubles * (1.0_dp - pParallel)

            end if
        else
            ! triple excitation
            ic = 3

            call gen_uniform_triple(nI, ilutI, nJ, ilutJ, temp_ex, tParity, pgen)

            pgen = pgen * (1.0_dp - pDoubles)

        end if

    end subroutine gen_excit_uniform_k_space_hub_test