From e8e79854291a306a9b545735cb97d976722d758c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 11:46:43 +0100 Subject: [PATCH] minor changes in plugins/FOBOCI/SC2_1h1p.irp.f --- config/ifort.cfg | 2 +- plugins/FOBOCI/SC2_1h1p.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index 843e887b..ed3108c5 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -58,6 +58,6 @@ FCFLAGS : -xSSE2 -C -fpe0 ################# # [OPENMP] -FC : -qopenmp +FC : -openmp IRPF90_FLAGS : --openmp diff --git a/plugins/FOBOCI/SC2_1h1p.irp.f b/plugins/FOBOCI/SC2_1h1p.irp.f index b9378575..8e5ee4dd 100644 --- a/plugins/FOBOCI/SC2_1h1p.irp.f +++ b/plugins/FOBOCI/SC2_1h1p.irp.f @@ -356,7 +356,7 @@ subroutine dressing_1h1p_by_2h2p(dets_in,u_in,diag_H_elements,dim_in,sze,N_st,Ni c_ref = 1.d0/u_in(index_hf,1) do k = 1, n_singles l = index_singles(k) - diag_H_elements(0) -= diag_H_elements(l) + diag_H_elements(1) -= diag_H_elements(l) enddo ! do k = 1, n_doubles ! l = index_doubles(k)