BEGIN_PROVIDER [double precision, factor_een] implicit none BEGIN_DOC ! Electron-electron nucleus contribution to Jastrow factor END_DOC integer :: i, j, alpha, p, k, l, lmax = 0 double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0 factor_een = 0.0d0 do alpha = 1, nnuc do j = 1, nelec b = rescale_een_n(j, alpha) do i = 1, nelec u = rescale_een_e(i,j) a = rescale_een_n(i, alpha) a2 = a*a b2 = b*b c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha) c_inv = 1.d0/c do p = 2, ncord x = 1.d0 do k = 0, p - 1 if ( k /= 0 ) then lmax = p - k else lmax = p - k - 2 end if t = x do l=1,rshift(p - k,1) t = t*c end do ! We have suppressed this if from the following loop: ! if ( iand(p - k - l, 1) == 0 ) then ! ! Start from l=0 when p-k is even ! Start from l=1 when p-k is odd if (iand(p-k,1) == 0) then y = 1.d0 z = 1.d0 else y = a z = b endif do l = iand(p-k,1), lmax, 2 ! if (iand(p-k-l,1) == 0) then factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t t = t * c_inv y = y * a2 z = z * b2 end do x = x * u end do end do end do end do end do factor_een = 0.5d0 * factor_een END_PROVIDER