Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@36 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/Scripts/gamess.rb b/Scripts/gamess.rb
index e1c41bc..e984928 100755 (executable)
--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -145,6 +145,12 @@ class Molecule
            dfttyp = hash["dfttype"]
            fp.print "         DFTTYP=#{dfttyp}\n"
          end
+         if hash["use_internal"] != 0 && hash["runtype"] == 2
+           nzvar = self.natoms * 3 - 6  #  TODO: 3N-5 for linear molecules
+           fp.print "         NZVAR=#{nzvar}\n"
+         else
+           nzvar = 0
+      end
          fp.print "         SCFTYP=#{scftyp} #{ecp_read}UNITS=ANGS $END\n"
          fp.print " $SCF    CONV=1.0E-06 DIRSCF=.T. FDIFF=.T. DAMP=.T. $END\n"
          fp.print " $STATPT NSTEP=400 OPTTOL=1.0E-06               $END\n"
@@ -153,6 +159,9 @@ class Molecule
       if gbasis
            fp.print " $BASIS  GBASIS=#{gbasis} $END\n"
          end
+         if nzvar > 0
+               fp.print " $ZMAT   DLC=.T. AUTO=.T. $END\n"
+         end
          if hash["esp"] != 0
            fp.print " $ELPOT  IEPOT=1 OUTPUT=PUNCH WHERE=PDC         $END\n"
                fp.print " $PDC    CONSTR=NONE PTSEL=CONNOLLY             $END\n"
@@ -219,7 +228,11 @@ class Molecule
                item(:text, :title=>"SCF type"),
                item(:popup, :subitems=>["RHF", "ROHF", "UHF"], :tag=>"scftype"),
            item(:text, :title=>"Run type"),
-               item(:popup, :subitems=>["Energy", "Property", "Optimize"], :tag=>"runtype"),
+               item(:popup, :subitems=>["Energy", "Property", "Optimize"], :tag=>"runtype",
+                 :action=>proc { |it| set_attr("use_internal", :enabled=>(it[:value] == 2)) } ),
+
+               item(:checkbox, :title=>"Use internal coordinates for structure optimization", :tag=>"use_internal"),
+               -1, -1, -1,
 
                item(:text, :title=>"Charge"),
                item(:textfield, :width=>80, :tag=>"charge"),
@@ -272,6 +285,7 @@ class Molecule
          set_attr("secondary_elements", :enabled=>(values["use_secondary_basis"] == 1))
          set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
          set_attr("dfttype", :enabled=>(values["dft"] == 1))
+         set_attr("use_internal", :enabled=>(values["runtype"] == 2))
        }
        hash.each_pair { |key, value|
          next if key == :status