Fixes relax-extfor failure.

"External forces energy" value doubled when using GCC 11.x 12.x and 13.1.
This commit is contained in:
Ye Luo 2024-05-24 16:44:15 -05:00
parent d184bee21c
commit a7c181e489
1 changed files with 2 additions and 6 deletions

View File

@ -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