package Chemistry::PointGroup::C6;
use 5.008001;
use strict;
use warnings;
our $VERSION = '0.01';
my $h = 6; # number of group elements
my @R = qw( E C6 C3 C2 C3_2 C6_5 ); # symmetry elements of C6
my @hi = qw( 1 1 1 1 1 1 ); # number of elements in the i-th class
my @I = qw( A B E1 E2 ); # irreducible representations
my %R;
@R{@R}=@hi;
# characters of the irreducible representations of C6
my @A = qw( 1 1 1 1 1 1 );
my @B = qw( 1 -1 1 -1 1 -1 );
my @E1 = qw( 2 1 -1 -2 -1 1 );
my @E2 = qw( 2 -1 -1 2 -1 -1 );
# my (%A, %B, %E1, %E2);
# @A{@R} = @A; # A
# @B{@R} = @B; # B
# @E1{@R} = @E1; # E1
# @E2{@R} = @E2; # E2
sub new {
my $type = shift;
$type = ref($type) || $type;
my %Ur = @_;
return bless \%Ur, $type;
}
sub character_tables {
return <<'TABLE';
+----+----------------------------------+------+
| C6 | E C6 C3 C2 C3_2 C6_5 | |
+----+----------------------------------+------+
| A | 1 1 1 1 1 1 | z |
| B | 1 -1 1 -1 1 -1 | |
| E1 | 2 1 -1 -2 -1 1 | x,y |
| E2 | 2 -1 -1 2 -1 -1 | |
+----+----------------------------------+------+
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 $X_C6 = sprintf "%0.f", ($self->{C6} - 2) * (1 + 2 * (0.5));
my $X_C3 = sprintf "%0.f", ($self->{C3} - 2) * (1 + 2 * (-0.5));
my $X_C2 = sprintf "%0.f", ($self->{C2} - 2) * (1 + 2 * (-1));
my $X_C3_2 = sprintf "%0.f", ($self->{C3_2} - 2) * (1 + 2 * (-0.5));
my $X_C6_5 = sprintf "%0.f", ($self->{C6_5} - 2) * (1 + 2 * (0.5));
# in the same order of @hi
my @rr = ($X_E, $X_C6, $X_C3, $X_C2, $X_C3_2, $X_C6_5);
# Irreducible representation
my $s = 0;
my $n_A = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_B = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $B[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_E1 = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $E1[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_E2 = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $E2[$_] , $s] } (0..$#hi))[-1]->[1];
my @ri = ($n_A, $n_B, $n_E1, $n_E2);
my %ri = ();
@ri{@I} = @ri;
return %ri;
}
1;
__END__
=head1 NAME
Chemistry::PointGroup::C6 - Point group C6
=head1 SYNOPSIS
see L<Chemistry::PointGroup>
=head1 DESCRIPTION
see L<Chemistry::PointGroup>
=head1 SEE ALSO
L<Chemistry::PointGroup>
=head1 AUTHOR
Leo Manfredi, E<lt>manfredi@cpan.orgE<gt>
=head1 COPYRIGHT AND LICENSE
Copyright 2006 by Leo Manfredi
This library is free software; you can redistribute it and/or modify
it under the same terms as Perl itself.
=cut