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opt in Fc_integral
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@ -21,7 +21,7 @@ complex*16 function overlap_cgaussian_x(Ae_center, Be_center, alpha, beta, power
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integer :: i, iorder_p
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complex*16 :: P_new(0:max_dim), P_center, fact_p, p, inv_sq_p
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complex*16 :: Fc_integral
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complex*16, external :: Fc_integral
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call give_explicit_cpoly_and_cgaussian_x(P_new, P_center, p, fact_p, iorder_p, &
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@ -424,8 +424,9 @@ complex*16 function Fc_integral(n, inv_sq_p)
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integer, intent(in) :: n
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complex*16, intent(in) :: inv_sq_p
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complex*16 :: inv_sq_p2, inv_sq_p3, inv_sq_p4
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! (n)!
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double precision :: fact
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double precision, external :: fact
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if(n < 0) then
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Fc_integral = (0.d0, 0.d0)
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@ -438,13 +439,29 @@ complex*16 function Fc_integral(n, inv_sq_p)
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return
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endif
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if(n == 0) then
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select case(n)
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case(0)
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Fc_integral = sqpi * inv_sq_p
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case(2)
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Fc_integral = 0.5d0 * sqpi * inv_sq_p * inv_sq_p * inv_sq_p
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case(4)
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inv_sq_p2 = inv_sq_p * inv_sq_p
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Fc_integral = 0.75d0 * sqpi * inv_sq_p * inv_sq_p2 * inv_sq_p2
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case(6)
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inv_sq_p3 = inv_sq_p * inv_sq_p * inv_sq_p
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Fc_integral = 1.875d0 * sqpi * inv_sq_p * inv_sq_p3 * inv_sq_p3
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case(8)
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inv_sq_p3 = inv_sq_p * inv_sq_p * inv_sq_p
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Fc_integral = 6.5625d0 * sqpi * inv_sq_p3 * inv_sq_p3 * inv_sq_p3
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case(10)
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inv_sq_p2 = inv_sq_p * inv_sq_p
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inv_sq_p4 = inv_sq_p2 * inv_sq_p2
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Fc_integral = 29.53125d0 * sqpi * inv_sq_p * inv_sq_p2 * inv_sq_p4 * inv_sq_p4
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case default
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Fc_integral = sqpi * 0.5d0**n * inv_sq_p**(n+1) * fact(n) / fact(shiftr(n, 1))
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end select
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return
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endif
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Fc_integral = sqpi * 0.5d0**n * inv_sq_p**dble(n+1) * fact(n) / fact(shiftr(n, 1))
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end
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! ---
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