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Coulomb benchmark #51

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Coulomb benchmark #51

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948f8dc
Get exactly the same states
certik Nov 3, 2023
3189e1b
Do 49 states
certik Nov 4, 2023
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18 changes: 13 additions & 5 deletions src/states.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@ subroutine get_atomic_states_nonrel(Z, no, lo, fo)
! Note: sum(fo) == Z

integer :: n
integer :: i, l

select case (Z)

Expand Down Expand Up @@ -667,11 +668,18 @@ subroutine get_atomic_states_nonrel(Z, no, lo, fo)
fo = (/ 2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 2, 2, 6, 1, 2 /)

case (92)
n = 18
allocate(no(n), lo(n), fo(n))
no = (/ 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7 /)
lo = (/ 0, 0, 1, 0, 1, 2, 0, 1, 2, 3, 0, 1, 2, 3, 0, 1, 2, 0 /)
fo = (/ 2, 2, 6, 2, 6, 10, 2, 6, 10, 14, 2, 6, 10, 3, 2, 6, 1, 2 /)
n = 28
allocate(no(n), lo(n), fo(n))
i = 1
outer: do n = 1, 7
do l = 0, n-1
no(i) = n
lo(i) = l
fo(i) = 2
!if (n == 7 .and. l == 5) exit outer
i = i + 1
end do
end do outer

case default
print *, "Z =", Z
Expand Down