From ff1314a94ee947198ff69df4ce5771fd9b85a872 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Mon, 1 May 2023 09:17:38 +0200 Subject: [PATCH] fixed OpenMP bug in 3e terms --- src/tc_scf/fock_three_bi_ortho.irp.f | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/tc_scf/fock_three_bi_ortho.irp.f b/src/tc_scf/fock_three_bi_ortho.irp.f index a3b342d7..5d2f199c 100644 --- a/src/tc_scf/fock_three_bi_ortho.irp.f +++ b/src/tc_scf/fock_three_bi_ortho.irp.f @@ -127,7 +127,7 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)] !$OMP CRITICAL do i = 1, mo_num - do j = 1, mo_num + do a = 1, mo_num fock_cs_3e_bi_orth(a,i) += tmp(a,i) enddo enddo @@ -195,7 +195,7 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)] !$OMP CRITICAL do i = 1, mo_num - do j = 1, mo_num + do a = 1, mo_num fock_a_tmp1_bi_ortho(a,i) += tmp(a,i) enddo enddo @@ -255,7 +255,7 @@ BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)] !$OMP CRITICAL do i = 1, mo_num - do j = 1, mo_num + do a = 1, mo_num fock_a_tmp2_bi_ortho(a,i) += tmp(a,i) enddo enddo @@ -315,7 +315,7 @@ BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)] !$OMP CRITICAL do i = 1, mo_num - do j = 1, mo_num + do a = 1, mo_num fock_b_tmp1_bi_ortho(a,i) += tmp(a,i) enddo enddo @@ -375,7 +375,7 @@ BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)] !$OMP CRITICAL do i = 1, mo_num - do j = 1, mo_num + do a = 1, mo_num fock_b_tmp2_bi_ortho(a,i) += tmp(a,i) enddo enddo