#!/usr/bin/perl

use strict;
use lib 'd:/Programs/Perl/lib';

use JFile;
use Crystal::GAMESS;

my $infile = "data/MOPAC7/O2-GAMESS-UHF.out";
#my $infile = "data/MOPAC7/O2-GAMESS.out";

my $MO = GAMESS->new()->ReadOutputFile($infile);

print "=================================\n";
print "Sample: ", $MO->Title(), "\n";
print "IsUHF: ",  $MO->UHF(), "\n";
print "nBases: ",  $MO->nBase(), "\n";
print "nAlpha: ",  $MO->nAlphaElectrons(), "(", $MO->nRedMOs(0), ")\n";
print "nBeta: ",   $MO->nBetaElectrons(),  "(", $MO->nRedMOs(1), ")\n";
print "nOrbitals: ",  $MO->nData(), "\n";
for(my $i = 0 ; $i < $MO->nData() ; $i++) {
	print "${i}[", $MO->RootNumber($i), "]: spin=", $MO->Spin($i), 
		  " ", $MO->Symmetry($i), " ", $MO->Energy($i), " eV  ne=", $MO->Ne($i), "\n";
	for(my $j = 0 ; $j < $MO->nBase() ; $j++) {
		my $c = $MO->WFCoeff($i, $j);
		next if(abs($c) < 0.01);
		print "  $j: ", $MO->Base($j), ": ", $c, "\n";
	}
}