QCG Bug fix

cplett · Jan 9, 2024 · 4f2296f · 4f2296f
1 parent a4a9410
commit 4f2296f
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Showing 2 changed files with 9 additions and 1 deletion.
diff --git a/src/confparse.f90 b/src/confparse.f90
@@ -2093,7 +2093,6 @@ subroutine parseflags(env,arg,nra)
   !>--- defaults for QCG gfnff ensemble search
   if (env%crestver == crest_solv) then
     if (env%ensemble_opt .EQ. '--gff') then
-      env%mdstep = 1.5d0
       env%hmass = 5.0d0
       ctype = 5 !bond constraint
       bondconst = .true.

diff --git a/src/qcg/solvtool.f90 b/src/qcg/solvtool.f90
@@ -996,6 +996,15 @@ end subroutine aver
    case (-1:0) !qcgmtd/Crest runtype
 
       !Defaults
+      !General settings:
+      if (.not. env%user_mdstep) then
+         if (env%ensemble_opt .EQ. '--gff') then
+            env%mdstep = 1.5d0
+         else
+            env%mdstep = 5.0d0
+         end if
+      end if
+      !Runtype specific settings:
       if(env%ensemble_method == 0) then
          if (.not. env%user_dumxyz) then
             env%mddumpxyz = 200