From 64003ba07de2c43645ed4a12ed6023470ada3935 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 19 Jun 2021 00:35:07 +0200 Subject: [PATCH] Fixed bug introduced by 0bf0513fb136 --- src/ao_basis/aos.irp.f | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index 2ff72898..a692b46d 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -40,6 +40,9 @@ 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) powA(2) = ao_power(i,2) powA(3) = ao_power(i,3) @@ -49,7 +52,7 @@ END_PROVIDER 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) @@ -66,7 +69,7 @@ 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