LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

Fixed bug introduced by 0bf0513fb1

Browse Source
This commit is contained in:
Anthony Scemama 2021-06-19 00:35:07 +02:00
parent 54b01efc23
commit 64003ba07d
1 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/ao_basis/aos.irp.f
View File

@ -40,6 +40,9 @@ 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(2) = 0
! powA(3) = 0
powA(1) = ao_power(i,1) powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2) powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3) powA(3) = ao_power(i,3)
@ -49,7 +52,7 @@ END_PROVIDER
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)
@ -66,7 +69,7 @@ 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