From cd65662fe21de193bd7139a6f1b67a60d9a25e9d Mon Sep 17 00:00:00 2001 From: Ydrnan Date: Fri, 27 Sep 2024 15:39:01 +0200 Subject: [PATCH] Fix 1 -> 1.d0 in CCSD DIIS --- src/utils_cc/diis.irp.f | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/utils_cc/diis.irp.f b/src/utils_cc/diis.irp.f index fe771373..a64a454f 100644 --- a/src/utils_cc/diis.irp.f +++ b/src/utils_cc/diis.irp.f @@ -53,10 +53,10 @@ subroutine diis_cc(all_err,all_t,sze,m,iter,t) !$OMP END PARALLEL do i = 1, m_iter - B(i,m_iter+1) = -1 + B(i,m_iter+1) = -1.d0 enddo do j = 1, m_iter - B(m_iter+1,j) = -1 + B(m_iter+1,j) = -1.d0 enddo ! Debug !print*,'B' @@ -493,7 +493,7 @@ subroutine update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t do i = 1, nO*nV tmp(i) = t1(i) enddo - !$OMP END DO NOWAIT + !$OMP END DO !$OMP DO do i = 1, nO*nO*nV*nV tmp(i+nO*nV) = t2(i) @@ -515,7 +515,7 @@ subroutine update_t_ccsd_diis_v3(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err,all_t do i = 1, nO*nV t1(i) = tmp(i) enddo - !$OMP END DO NOWAIT + !$OMP END DO !$OMP DO do i = 1, nO*nO*nV*nV t2(i) = tmp(i+nO*nV)