LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity

Merge pull request #166 from QuantumPackage/master

Browse Source 
merge alors
This commit is contained in:
Emmanuel Giner 2021-06-25 14:20:09 +02:00 committed by GitHub
commit 8131c1b990
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 8 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/ao_basis/aos.irp.f
View File

@ -40,16 +40,19 @@ END_PROVIDER
do i=1,ao_num do i=1,ao_num
powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) ! powA(1) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
powA(2) = 0 ! powA(2) = 0
powA(3) = 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 ! Normalization of the primitives
if (primitives_normalized) then if (primitives_normalized) then
do j=1,ao_prim_num(i) do j=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), & 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) 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 enddo
else else
do j=1,ao_prim_num(i) 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) norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo enddo
enddo enddo
ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
else else
ao_coef_normalization_factor(i) = 1.d0 ao_coef_normalization_factor(i) = 1.d0
endif endif