From a232e46dab42e8d4209aa4919e8a4e55eecfc4bd Mon Sep 17 00:00:00 2001
From: toshinagata1964 <toshinagata1964@a2be9bc6-48de-4e38-9406-05402d4bc13c>
Date: Thu, 20 Dec 2012 08:45:04 +0000
Subject: [PATCH] export_gamess is modified so that arbitrary keyword/value
 pairs can be given.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@349 a2be9bc6-48de-4e38-9406-05402d4bc13c
---
 Scripts/gamess.rb | 145 +++++++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 116 insertions(+), 29 deletions(-)

diff --git a/Scripts/gamess.rb b/Scripts/gamess.rb
index 1e31fc2..aede574 100755
--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -100,6 +100,10 @@ class Molecule
   
   def export_gamess(fname, hash)
 
+    def reorder_array(ary, ordered_sub_ary)
+	  return ordered_sub_ary + (ary - ordered_sub_ary)
+	end
+	
 	now = Time.now.to_s
 	basename = File.basename(fname, ".*")
 	
@@ -157,38 +161,121 @@ class Molecule
 	  natoms += 1 if ap.atomic_number != 0
 	}
 	
+	#  Fill hash with default values
+	h = (hash["CONTRL"] ||= Hash.new)
+	h["COORD"] ||= "UNIQUE"
+	h["EXETYP"] ||= "RUN"
+	h["ICHARG"] ||= icharg.to_s
+	h["ICUT"] ||= "20"
+	h["INTTYP"] ||= "HONDO"
+	h["ITOL"] ||= "30"
+	h["MAXIT"] ||= "200"
+	h["MOLPLT"] ||= ".T."
+	h["MPLEVL"] ||= "0"
+	h["MULT"] ||= mult.to_s
+	h["QMTTOL"] ||= "1e-08"
+	h["RUNTYP"] ||= runtyp
+	if hash["dft"] != 0
+	  h["DFTTYP"] ||= hash["dfttype"]
+	end
+	if hash["use_internal"] != 0 && (hash["runtype"] == 2 || h["RUNTYP"] == "OPTIMIZE")
+	  nzvar = natoms * 3 - 6  #  TODO: 3N-5 for linear molecules
+	  h["NZVAR"] = nzvar.to_s
+	else
+	  nzvar = 0
+	end
+	h["SCFTYP"] ||= scftyp
+	if ecp_read != ""
+	  h["ECP"] ||= "READ"
+	end
+	h["UNITS"] = "ANGS"
+	
+	h = (hash["SCF"] ||= Hash.new)
+	h["CONV"] ||= "1.0E-06"
+	h["DIRSCF"] ||= ".T."
+	h["FDIFF"] ||= ".T."
+	h["DAMP"] ||= ".T."
+	
+	h = (hash["STATPT"] ||= Hash.new)
+	h["NSTEP"] ||= "400"
+	h["OPTTOL"] ||= "1.0E-06"
+
+	h = (hash["SYSTEM"] ||= Hash.new)
+	h["MEMDDI"] ||= "0"
+	h["MWORDS"] ||= "16"
+	h["TIMLIM"] ||= "50000"
+	
+	h = (hash["GUESS"] ||= Hash.new)
+	h["GUESS"] ||= "HUCKEL"
+	
+	if gbasis
+	  h = (hash["BASIS"] ||= Hash.new)
+	  h["GBASIS"] ||= gbasis
+	end
+	
+	if nzvar > 0
+	  h = (hash["ZMAT"] ||= Hash.new)
+	  h["DLC"] ||= ".T."
+	  h["AUTO"] ||= ".T."
+	end
+	
+	if hash["esp"] != 0
+	  h = (hash["ELPOT"] ||= Hash.new)
+	  h["IEPOT"] ||= "1"
+	  h["OUTPUT"] ||= "PUNCH"
+	  h["WHERE"] ||= "PDC"
+	  h = (hash["PDC"] ||= Hash.new)
+	  h["CONSTR"] ||= "NONE"
+	  h["PTSEL"] ||= "CONNOLLY"
+	end
+	
     File.open(fname, "wb") { |fp|
 	  fp.print "!  GAMESS input\n"
 	  fp.print "!  Generated by Molby at #{now}\n"
-	  fp.print " $CONTRL COORD=UNIQUE EXETYP=RUN ICHARG=#{icharg}\n"
-	  fp.print "         ICUT=20 INTTYP=HONDO ITOL=30\n"
-	  fp.print "         MAXIT=200 MOLPLT=.T. MPLEVL=0\n"
-	  fp.print "         MULT=#{mult} QMTTOL=1e-08 RUNTYP=#{runtyp}\n"
-	  if hash["dft"] != 0
-	    dfttyp = hash["dfttype"]
-	    fp.print "         DFTTYP=#{dfttyp}\n"
-	  end
-	  if hash["use_internal"] != 0 && hash["runtype"] == 2
-	    nzvar = 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"
-	  fp.print " $SYSTEM MEMDDI=0 MWORDS=16 TIMLIM=50000        $END\n"
-	  fp.print " $GUESS  GUESS=HUCKEL                           $END\n"
-      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"
-	  end
+	  controls = reorder_array(hash.keys.select { |k| hash[k].is_a?(Hash) },
+		["CONTRL", "SCF", "STATPT", "SYSTEM", "GUESS", "BASIS", "ZMAT", "ELPOT", "PDC"])
+	  controls.each { |k|
+	    h = hash[k]
+		next if h == nil || h.size == 0
+		if k == "CONTRL"
+		  ordered = ["COORD", "EXETYP", "ICHARG", "ICUT", "INTTYP", "ITOL", "MAXIT", "MOLPLT", "MPLEVL",
+		             "MULT", "QMTTOL", "RUNTYP", "SCFTYP", "ECP", "UNITS", "DFTTYP", "NZVAR"]
+		elsif k == "SCF"
+		  ordered = ["CONV", "DIRSCF", "FDIFF", "DAMP"]
+		elsif k == "STATPT"
+		  ordered = ["NSTEP", "OPTTOL"]
+		elsif k == "SYSTEM"
+		  ordered = ["MEMDDI", "MWORDS", "TIMLIM"]
+		elsif k == "GUESS"
+		  ordered = ["GUESS"]
+		elsif k == "BASIS"
+		  ordered = ["GBASIS"]
+		elsif k == "ZMAT"
+		  ordered = ["DLC", "AUTO"]
+		elsif k == "ELPOT"
+		  ordered = ["IEPOT", "OUTPUT", "WHERE"]
+		elsif k == "PDC"
+		  ordered = ["CONSTR", "PTSEL"]
+		else
+		  ordered = []
+		end
+	    keys = reorder_array(h.keys, ordered)
+		n = 0
+		keys.each_with_index { |kk, i|
+		  v = h[kk]
+		  next if v == nil || v == ""
+		  if n == 0
+		    fp.printf " $%-6s", k
+		  elsif n % 3 == 0
+		    fp.print "\n        "
+		  end
+		  fp.printf " %s=%s", kk, h[kk].to_s
+		  n += 1
+		}
+		if n > 0
+		  fp.print " $END\n"
+		end
+	  }
 	  fp.print " $DATA\n#{basename}\nC1 0\n"
 	  secondary = []
 	  each_atom { |ap|
-- 
2.11.0