#!/usr/bin/perl
#
# Converting Turbomole basis sets into the Molpro format
#
# (c) 2006 Robin Haunschild
#
# Lizenz: GNU/GPLV2
#

if (! $ARGV[0]) {
   print "Error: No basis file was given.\n";
   print "For help use -h\n";
   exit 1;
}

if ($ARGV[0] eq "-h" || $ARGV[0] eq "-H") {
   print "Help:\n\n";
   $PRGNAME = `basename $0`;
   chomp($PRGNAME);
   print "$PRGNAME can convert Turbomole basis set files into the Molpro basis set format. \n";
   print "BUT, the effective core potentials (ECPs) are NOT converted. \nPlease choose the appropreate ";
   print "buildin ECP in Molpro.\n";
   print "Call this program with the name of the Turbomole basis set file as the first command line argument.\n";
   print "I can not stress that, too much. ;)\n\n";
   print "Example of Turbomole basis set file:\n\n";
   print ",-------------------------------------------\n";
   print "\$basis                                    \n";
   print "*                                         \n";
   print "h def2-TZVPP                              \n";
   print "# h     (5s2p1d) / [3s2p1d]     {311/11/1}\n";
   print "*                                         \n";
   print "   3  s                                   \n";
   print "  34.061341000      0.60251978000E-02     \n";
   print "  5.1235746000      0.45021094000E-01     \n";
   print "  1.1646626000      0.20189726000         \n";
   print "   1  s                                   \n";
   print "  0.32723041000       1.0000000000        \n";
   print "   1  s                                   \n";
   print "  0.10307241000       1.0000000000        \n";
   print "   1  p                                   \n";
   print "  1.4070000000       1.0000000000         \n";
   print "   1  p                                   \n";
   print "  0.38800000000       1.0000000000        \n";
   print "   1  d                                   \n";
   print "  1.0570000000       1.0000000000         \n";
   print "*                                         \n";
   print "\$end                                     \n";
   print "`-------------------------------------------\n";
   exit 0;
}
open INFILE, "$ARGV[0]" || die "Can't open file $ARGV[0]!!! EOP - End Of Program!!!\n";
#
# Read basis file in array @basis
$i = 0;
while ($basis[$i] = <INFILE> ) {
   $i++;
}

$max_elements = $i;

($atom, $basisname) = split(/ /, $basis[2]);
print "!\n";
print "! $basis[2]";
print "! $basis[3]";
print "! Generated by TMbasis2molprobasis.pl \n";
print "!\n";
#
# loop over whole basis file
for($i=5; $i<=$max_elements; $i++) {
   ($anz, $quant) = split(" ", $basis[$i]);
#
# Is the end of one basis set reached?
   if ($anz =~ /[a-zA-Z]/ || $quant =~ /[a-zA-Z]{2,}/) {
      print "!\n";
      ($atom, $basisname) = split(/ /, $basis[$i]);
      print "! $basis[$i]";
      $i +=3;
      ($anz, $quant) = split(" ", $basis[$i]);
      print "! Generated by TMbasis2molprobasis.pl \n";
      print "!\n";
   }
   $j = 0;
#
# loop over contractions
   while ($j <= $anz) {
      $i++;
      ($exp, $coeff) = split(" ", $basis[$i]);
      if ($j < $anz) {
         $exps = $exps.",".$exp;
         $coeffs = $coeffs.",".$coeff;
      }
      else {
         $exps = $exps.";";
         $coeffs = $coeffs.";";
      }
      $j++;
   }
   $i--;
#  
# print out the basis functions
   if ($quant) {
#
# After the beginning of every new atom a errornous ";" occours, remove it!
      if ($exps =~ /^;,/) {
         $exps =~ s/^;,/,/;
         $coeffs =~ s/^;,/,/;
      }
      if ($basis[$i+2] =~ /ecp/) {
         exit 0;
      }
      print "$quant,$atom$exps\n";
      print "c,1.$anz$coeffs\n";
      $exps = "";
      $coeffs = "";
   }
}
print "!\n";
#
# Finished! ;)