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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-25 22:12:05 +02:00

Merge branch 'master' into dev

This commit is contained in:
Anthony Scemama 2021-06-19 00:36:08 +02:00
commit 50111861f2

View File

@ -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