fill_in_diag_helements Subroutine

public subroutine fill_in_diag_helements()

Arguments

None

Contents


Source Code

    subroutine fill_in_diag_helements()

        use FciMCData, only: Hii
        use global_det_data, only: set_det_diagH, set_det_offdiagH

        integer :: i
        integer :: nI(nel)
        real(dp) :: tmpH
        HElement_t(dp) :: tmpHoff
        real(dp) :: sgn(lenof_sign)

        do i = 1, int(TotWalkers)
            call decode_bit_det(nI, CurrentDets(:, i))

            tmpH = get_diagonal_matel(nI, CurrentDets(:, i)) - Hii
            tmpHoff = get_off_diagonal_matel(nI, CurrentDets(:, i))
            call set_det_diagh(i, tmpH)
            call set_det_offdiagh(i, tmpHoff)

        end do

    end subroutine fill_in_diag_helements