Created
May 14, 2012 19:27
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4 symmetries
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integer recursive function ijkl2intindex2(i, j, k, l) result(r) | |
! Index into the int2(:) array using the chemistry notation (ij|kl) | |
! Only the 4 general symmetries are assumed. | |
! Here is how to iterate over all (ij|kl) combinations: | |
! ijkl = 1 | |
! do i = 1, n | |
! do j = 1, i | |
! do k = 1, i | |
! do l = 1, i | |
! if (i == j .and. k < l) cycle | |
! if (i == k .and. j < l) cycle | |
! if (i == l .and. j < k) cycle | |
! call assert(ijkl2intindex2(i, j, k, l) == ijkl) | |
! ijkl = ijkl + 1 | |
! end do | |
! end do | |
! end do | |
! end do | |
integer, intent(in) :: i, j, k, l | |
if (i < j .or. (i == j .and. k < l)) then | |
r = ijkl2intindex2(j, i, l, k) | |
else if (i < k .or. (i == k .and. j < l)) then | |
r = ijkl2intindex2(k, l, i, j) | |
else if (i < l .or. (i == l .and. j < k)) then | |
r = ijkl2intindex2(l, k, j, i) | |
else | |
r = getni(i) + getnj(i, j) + getnk(i, j, k) + getnl(i, j, k, l) | |
end if | |
end function | |
integer pure function getnl(i, j, k, l) result(n) | |
integer, intent(in) :: i, j, k, l | |
n = l | |
if (i == j) n = min(k, n) | |
if (i == k) n = min(j, n) | |
if (i <= n .and. j < k) n = n - 1 | |
end function | |
integer pure function getnk(i, j, k_) result(n) | |
integer, intent(in) :: i, j, k_ | |
integer :: k | |
n = 0 | |
do k = 1, k_ - 1 | |
n = n + getnl(i, j, k, i) | |
end do | |
end function | |
integer pure function getnj(i, j_) result(n) | |
integer, intent(in) :: i, j_ | |
integer :: j | |
n = 0 | |
do j = 1, j_ - 1 | |
n = n + getnk(i, j, i+1) | |
end do | |
end function | |
integer pure function getni(i) result(n) | |
integer, intent(in) :: i | |
n = (i-1)**2 * ((i-1)**2 + 3) / 4 | |
end function |
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