From a7c181e48989bd379d3b9ec939bb2dc33b19d436 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Fri, 24 May 2024 16:44:15 -0500 Subject: [PATCH] Fixes relax-extfor failure. "External forces energy" value doubled when using GCC 11.x 12.x and 13.1. --- Modules/ions_base.f90 | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/Modules/ions_base.f90 b/Modules/ions_base.f90 index fbc477da3..a3a6f7ef9 100644 --- a/Modules/ions_base.f90 +++ b/Modules/ions_base.f90 @@ -670,15 +670,11 @@ e = 0.0d0 IF( PRESENT( tau0 ) ) THEN DO i = 1, SIZE( extfor,2 ) - e = e + extfor( 3, i ) * tau0( 3, i ) & - + extfor( 2, i ) * tau0( 2, i ) & - + extfor( 1, i ) * tau0( 1, i ) + e = e + sum(extfor( :, i ) * tau0( :, i )) END DO ELSE DO i = 1, SIZE( extfor,2 ) - e = e + extfor( 3, i ) * tau( 3, i ) & - + extfor( 2, i ) * tau( 2, i ) & - + extfor( 1, i ) * tau( 1, i ) + e = e + sum(extfor( :, i ) * tau( :, i )) END DO END IF compute_eextfor = - e