diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index 17aa784d..d2ce1ab2 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -40,16 +40,19 @@ END_PROVIDER do i=1,ao_num - powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) - powA(2) = 0 - powA(3) = 0 +! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) +! powA(2) = 0 +! powA(3) = 0 + powA(1) = ao_power(i,1) + powA(2) = ao_power(i,2) + powA(3) = ao_power(i,3) ! Normalization of the primitives if (primitives_normalized) then do j=1,ao_prim_num(i) call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), & powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) - ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) + ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm) enddo else do j=1,ao_prim_num(i) @@ -70,7 +73,7 @@ END_PROVIDER norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) enddo enddo - ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm) else ao_coef_normalization_factor(i) = 1.d0 endif