From 3f0326e6c2ec666e5d6ed593531fc4406343c23a Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 16 Dec 2022 00:05:51 +0100 Subject: [PATCH] fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f --- src/ao_many_one_e_ints/listj1b_sorted.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ao_many_one_e_ints/listj1b_sorted.irp.f b/src/ao_many_one_e_ints/listj1b_sorted.irp.f index d22f1ac8..bf493fbb 100644 --- a/src/ao_many_one_e_ints/listj1b_sorted.irp.f +++ b/src/ao_many_one_e_ints/listj1b_sorted.irp.f @@ -22,7 +22,7 @@ dist = ( center(1) - r(1) )*( center(1) - r(1) ) dist += ( center(2) - r(2) )*( center(2) - r(2) ) dist += ( center(3) - r(3) )*( center(3) - r(3) ) - int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight + int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight enddo if(dabs(coef)*dabs(int_j1b).gt.thr)then List_comb_thr_b2_size(j,i) += 1 @@ -68,7 +68,7 @@ END_PROVIDER dist = ( center(1) - r(1) )*( center(1) - r(1) ) dist += ( center(2) - r(2) )*( center(2) - r(2) ) dist += ( center(3) - r(3) )*( center(3) - r(3) ) - int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight + int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight enddo if(dabs(coef)*dabs(int_j1b).gt.thr)then icount += 1