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Fixed bug introduced by 0bf0513fb1
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54b01efc23
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@ -40,6 +40,9 @@ END_PROVIDER
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do i=1,ao_num
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do i=1,ao_num
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! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
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! powA(2) = 0
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! powA(3) = 0
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powA(1) = ao_power(i,1)
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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powA(3) = ao_power(i,3)
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@ -49,7 +52,7 @@ END_PROVIDER
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do j=1,ao_prim_num(i)
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do j=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
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powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
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ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
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enddo
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enddo
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else
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else
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do j=1,ao_prim_num(i)
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do j=1,ao_prim_num(i)
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@ -66,7 +69,7 @@ END_PROVIDER
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norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
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norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
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enddo
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enddo
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enddo
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enddo
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ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
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ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
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else
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else
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ao_coef_normalization_factor(i) = 1.d0
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ao_coef_normalization_factor(i) = 1.d0
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endif
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endif
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