Update thresholds

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Mar 5, 2025 · f161950 · f161950
1 parent 153cf7f
commit f161950
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/detrotra.f90 b/src/detrotra.f90
@@ -43,7 +43,7 @@ subroutine detrotra4(linear,mol,h,eig)
 
     nn = 0
     do ii=1, n3
-       if(eig(ii).gt.5.0_wp) cycle  ! only lowest checked
+       if(eig(ii).gt.10.0_sp) cycle  ! only lowest checked
 
        kk=0
        do j=1,mol%n
@@ -104,7 +104,7 @@ subroutine detrotra8(linear,n,xyz,h,eig)
    nn = 0
    do ii=1, n3
 
-      if(eig(ii).gt.0.05) cycle  ! check only low-lying modes 
+      if(eig(ii).gt.10.0_wp) cycle  ! check only low-lying modes
 
       ! distort initial geometry along ii-th mode !
       kk=0