subroutine calc_mixed_end_contr_approx(t, csf_i, excitInfo, integral)
! for the approx. mixed end contribution i "just" need to
! calculate the correct matrix element influences
integer(n_int), intent(in) :: t(0:nifguga)
type(CSF_Info_t), intent(in) :: csf_i
type(ExcitationInformation_t), intent(in) :: excitInfo
HElement_t(dp), intent(out) :: integral
character(*), parameter :: this_routine = "calc_mixed_end_contr_approx"
integer :: st, se, en, elecInd, holeInd, step, sw, i
real(dp) :: top_cont, mat_ele, stay_mat, end_mat
logical :: above_flag
! do as much stuff as possible beforehand
st = excitInfo%fullStart
se = excitInfo%secondStart
en = excitInfo%fullEnd
if (excitInfo%typ == excit_type%fullstop_L_to_R) then
elecInd = st
holeInd = se
else if (excitInfo%typ == excit_type%fullstop_R_to_L) then
elecInd = se
holeInd = st
else
call stop_all(this_routine, "should not be here!")
end if
integral = h_cast(0.0_dp)
step = csf_i%stepvector(en)
! i am sure the last switch happens at the full-stop!
sw = en
if (en < nSpatOrbs) then
select case (step)
case (1)
if (isOne(t, en)) then
top_cont = -Root2 * sqrt((csf_i%B_real(en) + 2.0_dp) / &
csf_i%B_real(en))
else
top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp))
end if
case (2)
if (isOne(t, en)) then
top_cont = -Root2 / sqrt(csf_i%B_real(en) * (csf_i%B_real(en) + 2.0_dp))
else
top_cont = Root2 * sqrt(csf_i%B_real(en) / &
(csf_i%B_real(en) + 2.0_dp))
end if
case default
call stop_all(this_routine, "wrong stepvalues!")
end select
if (.not. near_zero(top_cont)) then
above_flag = .false.
mat_ele = 1.0_dp
do i = en + 1, nSpatOrbs
if (csf_i%Occ_int(i) /= 1) cycle
! then check if thats the last step
if (csf_i%stepvector(i) == 2 .and. csf_i%B_int(i) == 0) then
above_flag = .true.
end if
! in the other routine i check if the orbital pgen
! is 0 for the above orbitals.. do I need to do that
! also here?? or is this implicit if the matrix
! element will be 0??
step = csf_i%stepvector(i)
call getDoubleMatrixElement(step, step, 0, gen_type%L, gen_type%R, csf_i%B_real(i), &
1.0_dp, x1_element=stay_mat)
call getMixedFullStop(step, step, 0, csf_i%B_real(i), &
x1_element=end_mat)
! this check should never be true, but just to be sure
if (near_zero(stay_mat)) above_flag = .true.
if (.not. near_zero(end_mat)) then
integral = integral + end_mat * mat_ele * &
(get_umat_el(i, holeInd, elecInd, i) + &
get_umat_el(holeInd, i, i, elecInd)) / 2.0_dp
end if
if (above_flag) exit
! otherwise update your running matrix element vars
mat_ele = mat_ele * stay_mat
end do
integral = integral * top_cont
end if
end if
end subroutine calc_mixed_end_contr_approx