UT theoretical chemistry code forum

The loop may have something to do with the optimization flag. See this:
https://www.pgroup.com/userforum/viewtopic.php?t=1486&sid=8e345984f91a712bf4c965862aa9800f

The compiler may be moving the evaluation of the line outside the loop or something. In the makefile, the optimization code is

FFLAGS ...

I get this error for any CHG file I input, it is a compiler issue rather than a strange input file.

Is there another way to write this loop?

I now agree the outer loop it is necessary because when the code runs, I sometimes get atoms that are neighbors due to the pbc with strange values for the ...

I may have compiler issues, but the code gets stuck in an infinite loop in SUBROUTINE dpbc_car in the file charge_mod.f90 . The loop is

DO
done=.TRUE.
DO d1=-1,1
v1=ions%lattice(1,:)*REAL(d1,q2)
DO d2=-1,1
v2=ions%lattice(2,:)*REAL(d2,q2)
DO d3=-1,1
v3=ions%lattice(3,:)*REAL(d3,q2)

drt ...