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Merge pull request #166 from QuantumPackage/master

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Emmanuel Giner 2021-06-25 14:20:09 +02:00 committed by GitHub
commit 8131c1b990
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1 changed files with 8 additions and 5 deletions
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13
src/ao_basis/aos.irp.f
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@ -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