#===============================================
# MolecularOrbital
#===============================================
package MolecularOrbital;
#use Exporter;
#@ISA = qw(Exporter);

use strict;

sub SetSourcePath  { my ($this,$p)=@_; return $this->{SourcePath} = $p; }
sub SourcePath     { return shift->{SourcePath}; }
sub SetTitle  { my ($this,$t)=@_; return $this->{Title} = $t; }
sub Title     { return shift->{Title}; }
sub SetCrystal { my ($this,$crystal) = @_; return $this->{'Crystal'} = $crystal; }
sub Crystal    { return shift->{'Crystal'}; }

sub SetUHF    { my ($this,$f)=@_; return $this->{IsUHF} = $f; }
sub UHF       { return shift->{IsUHF}; }

sub SetnAlphaElectrons    { my ($this,$n)=@_; return $this->{nAlphaElectrons} = $n; }
sub nAlphaElectrons       { return shift->{nAlphaElectrons}; }
sub SetnBetaElectrons     { my ($this,$n)=@_; return $this->{nBetaElectrons} = $n; }
sub nBetaElectrons        { return shift->{nBetaElectrons}; }
sub SetBase               { my ($this,$iOrb,$base)=@_; return $this->{Base}->[$iOrb] = $base; }
sub SetWFCoeff
{
	my ($this, $iMO, $ibase, $coeff) = @_;
	$this->{WFCoeff}->[$iMO] = [] if(!defined $this->{WFCoeff}->[$iMO]);
	return $this->{WFCoeff}->[$iMO][$ibase] = $coeff;
}

sub nData       { my ($this)=@_; my $a=$this->{Ne}; return scalar @$a; }
sub nWF         { return shift->nData(); }
sub nBase       { my $p = shift->{WFCoeff}->[0]; return 0 if(!$p); return scalar @$p; }
sub RootNumber  { my ($this,$i)=@_; return $this->{RootNumber}->[$i]; }
sub Symmetry    { my ($this,$i)=@_; return $this->{Symmetry}->[$i]; }
sub Energy      { my ($this,$i)=@_; return $this->{Energy}->[$i]; }
sub Spin        { my ($this,$i)=@_; return $this->{Spin}->[$i]; }
sub Ne          { my ($this,$i)=@_; return $this->{Ne}->[$i]; }
sub Base        { my ($this,$i)=@_; return $this->{Base}->[$i]; }
sub WFCoeff     { my ($this,$iMO,$ibase)=@_; return $this->{WFCoeff}->[$iMO][$ibase]; }
sub pRootNumber() { return shift->{RootNumber}; }
sub pSymmetry     { return shift->{Symmetry}; }
sub pEnergy       { return shift->{Energy}; }
sub pNe           { return shift->{Ne}; }
sub pSpin         { return shift->{Spin}; }
sub pBase         { return shift->{Base}; }
sub pWFCoeff      { return shift->{WFCoeff}; }
sub Unit          { return shift->{Unit}; }
sub SetUnit       { my ($this,$u)=@_; return $this->{Unit} = $u; }

sub SetYName     { my ($this,$name)=@_; return $this->{YName} = $name; }
sub YName        { return shift->{YName}; }
sub GetYName     { return shift->{YName}; }
sub GetYMinMax { my $this = shift; return ($this->{YMin}, $this->{YMax}); }
sub GetMinMax  { my $this = shift; return ($this->{YMin}, $this->{YMax}); }

sub nRedMOs
{
	my ($this, $spin) = @_;
	return $this->nData() if(!defined $spin);
	my $n = 0;
	for(my $i = 0 ; $i < $this->nData() ; $i++) {
		$n++ if($this->Spin($i) == $spin);
	}
	return $n;
}

#============================================================
#　コンストラクタ、デストラクタ
#============================================================
sub new
{
	my ($module) = @_;
	my $this = {};
	bless $this;

	$this->{Energy}    = [];
	$this->{RootNumber}= [];
	$this->{Symmetry}  = [];
	$this->{Spin}      = [];
	$this->{Ne}        = [];
	$this->{Base}      = [];
	$this->{WFCoeff}   = [];
	my $nData = $this->nData();

	return $this;
}

sub DESTROY
{
	my $this = shift;
}

sub NormalizeWFCoeff
{
	my ($this) = @_;

	for(my $i = 0 ; $i < $this->nData() ; $i++) {
		my $C2 = 0.0;
		for(my $j = 0 ; $j < $this->nBase() ; $j++) {
			my $c = $this->WFCoeff($i, $j);
			$C2 += $c * $c;
		}
		next if($C2 == 0.0);
		my $C = sqrt($C2);
		for(my $j = 0 ; $j < $this->nBase() ; $j++) {
			my $c = $this->WFCoeff($i, $j);
			$this->SetWFCoeff($i, $j, $c / $C);
		}
	}
}


sub Add
{
	my ($this, $index, $RootNumber, $symmetry, $e, $ne, $spin) = @_;
	my $prn   = $this->pRootNumber();
	my $psym  = $this->pSymmetry();
	my $pe    = $this->pEnergy();
	my $pne   = $this->pNe();
	my $pspin = $this->pSpin();
	$prn->[$index]   = $RootNumber;
	$psym->[$index]  = $symmetry;
	$pe->[$index]    = $e;
	$pne->[$index]   = $ne;
	$pspin->[$index] = $spin;
#print "[$RootNumber][$symmetry][$e][$ne][$spin]\n";
	return $this->nData();
}

sub CalYMinMax
{
	my ($this) = @_;
	my $pe  = $this->pEnergy();
	return unless($pe);
	my $nData = $this->nData();
	return if($nData <= 0);

	my $min = $pe->[0];
	my $max = $min;
	for(my $i = 1 ; $i < $nData ; $i++) {
		$min = $pe->[$i] if($min > $pe->[$i]);
		$max = $pe->[$i] if($max < $pe->[$i]);
	}
	$this->{YMin} = $min;
	$this->{YMax} = $max;
	return ($min, $max);
}

sub CalMinMax
{
	my ($this) = @_;
	$this->CalYMinMax();
	return 1;
}

1;