Fix maxcycle stop in ANCOPT so that microiterations don't overshoot

crest-lab · Oct 10, 2024 · 9908b42 · 9908b42
1 parent 65e5140
commit 9908b42
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/optimize/ancopt.f90 b/src/optimize/ancopt.f90
@@ -221,6 +221,8 @@ subroutine ancopt(mol,calc,etot,grd,pr,wr,iostatus)
       esave = etot !> save energy before relaxation
 !>--- call the actual relaxation routine
 !>    this routine will perform [maxmicro] relaxation steps
+      if(iter+maxmicro >= maxcycle) maxmicro = maxcycle - iter
+!>    [maxmicro] need to be adapted to not overshoot maxcycle
       call relax(molopt,calc,OPT,iter,maxmicro,etot,grd,  &
             &      ethr,gthr,converged,                  &
             &      pr,wr,ilog,iostatus,avconv)