LMat_aux.F90 Source File


Source Code

Source Code

module LMat_aux
    ! This module contains common routines used in handling multi-index arrays, like
    ! functions used to create indexing functions. It is used in the LMat modules
    use constants
    use SystemData, only: G1

    implicit none



    pure subroutine dampLMatel(a, b, c, matel)
        ! spin-projector for the tc terms - apply heuristically for three-body terms
        ! Input: a,b,c - Target orbital indices
        ! Input/Output: matel - on input, the bare matrix element, on return, the
        !                       matrix element including spin-correction
        integer, intent(in) :: a, b, c
        HElement_t(dp), intent(inout) :: matel

        ! same-spin contributions are divided by 4 (this is exact)
        if (G1(a)%MS == G1(b)%MS .and. G1(b)%MS == G1(c)%MS) then
            matel = matel / 4.0_dp
            ! opposite-spin contributions are divided by 2 (this is a guess, the
            ! exact form has an admixture of exchange terms)
            matel = matel / 2.0_dp
        end if
    end subroutine dampLMatel


    function diffSpinPos(i, j, k, a, b, c) result(pos)
        ! given three excitations (i,a), (j,b), (k,c), find the position of the one with
        ! different spin in the ordering a'<b'<c' where a'=min(a,i) etc.
        ! Input: i,j,k - occupied orbital indices
        !        a,b,c - unoccupied orbital indices
        ! Outpu: pos - 0 if all electrons have the same spin, the position of the one
        !              with different spin else
        implicit none
        integer, intent(in) :: i, j, k, a, b, c
        integer :: pos
        integer :: ap, bp, cp
        integer :: tmp(3)

        ! the minimum of each pair to be sorted
        ap = min(a, i)
        bp = min(b, j)
        cp = min(c, k)
        tmp = (/ap, bp, cp/)

        ! at this point, both indices of a pair have the same spin, so we just use the one
        ! of the primed indices
        if (G1(minval(tmp))%MS /= G1(maxval(tmp))%MS) then
            ! either the first or the last is different
            ! do a check if the first entry has different spin: subtract its spin from the
            ! total spin
            if (abs(G1(ap)%MS + G1(bp)%MS + G1(cp)%MS - G1(minval(tmp))%MS) == 2) then
                ! if this is 2, minval(tmp) has different spin than the other two
                pos = 1
                ! else, maxval(tmp) has the different spin
                pos = 3
            end if
            pos = 2
        end if

    end function diffSpinPos

end module LMat_aux