Chemistry::PointGroup::C3v - Point group C3v

package Chemistry::PointGroup::C3v;

use 5.008001;
use strict;
use warnings;

our $VERSION = '0.01';

my $h  = 6; # number of group elements
my @R  = qw( E C3 sv ); # symmetry elements of C3v
my @hi = qw( 1 2 3 ); # number of elements in the i-th class
my @I  = qw( A1 A2 E ); # irreducible representations
my %R;
@R{@R}=@hi;

# characters of the irreducible representations of C3v
my @A1 = qw( 1  1  1 );
my @A2 = qw( 1  1 -1 );
my @E  = qw( 2 -1  0 );

# my (%A1, %A2, %E);
# @A1{@R} = @A1; # A1
# @A2{@R} = @A2; # A2
# @E{@R}  = @E;  # E


sub new {
	my $type = shift;
	$type = ref($type) || $type;
	my %Ur   = @_;
	return bless \%Ur, $type;
}

sub character_tables {
return <<'TABLE';
+-----+----------------+------+
| C3v |  E   2C3  3sv  |      |
+-----+----------------+------+
|  A1 |  1    1     1  |  z   |
|  A2 |  1    1    -1  |      |
|  E  |  2   -1     0  | x,y  |
+-----+----------------+------+  
TABLE
}

sub symmetry_elements {
	return @R;
}

sub normal_modes {
	my $self = shift;
	return (3 * $self->{E} - 6);
}

sub irr {
	my $self = shift;

	# proper operations   ( Ur - 2 ) (1 + 2 cos(r))
	my $X_E  = sprintf "%0.f",  ($self->{E}  - 2) * (1  + 2 * 1);
	my $X_C3 = sprintf "%0.f",  ($self->{C3} - 2) * (1  + 2 * (-0.5));
	
	# improper operations  Ur (-1 + 2 cos(r))
	my $X_sv  = sprintf "%0.f",  $self->{sv}  * (-1  + 2 * 1);
	
	# in the same order of @hi
	my @rr = ($X_E, $X_C3, $X_sv);
	
	# Irreducible representation
	my $s = 0;
	my $n_A1 = sprintf"%0.f", 
	(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A1[$_] , $s] } (0..$#hi))[-1]->[1];

	$s = 0;
	my $n_A2 = sprintf"%0.f", 
	(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A2[$_] , $s] } (0..$#hi))[-1]->[1];

	$s = 0;
	my $n_E = sprintf"%0.f", 
	(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $E[$_] , $s] } (0..$#hi))[-1]->[1];

	my @ri = ($n_A1, $n_A2, $n_E);
	my %ri = ();
	@ri{@I} = @ri;
	return %ri;
}
1;

__END__