package Chemistry::PointGroup::D3h;
use 5.008001;
use strict;
use warnings;
our $VERSION = '0.01';
my $h = 12; # number of group elements
my @R = qw( E C3 C2 sh S3 sv); # symmetry elements of D3h
my @hi = qw( 1 2 3 1 2 3 ); # number of elements in the i-th class
my @I = qw( A1f A2f Ef A1s A2s Es ); # irreducible representations
my %R;
@R{@R}=@hi;
# characters of the irreducible representations of D3h
my @A1f = qw( 1 1 1 1 1 1 );
my @A2f = qw( 1 1 -1 1 1 -1 );
my @Ef = qw( 2 -1 0 2 -1 0 );
my @A1s = qw( 1 1 1 -1 -1 -1 );
my @A2s = qw( 1 1 -1 -1 -1 1 );
my @Es = qw( 2 -1 0 -2 1 0 );
# my (%A1f, %A2f, %Ef, %A1s, %A2s, %Es);
# @A1f{@R} = @A1f; # A'1
# @A2f{@R} = @A2f; # A'2
# @Ef{@R} = @Ef; # E'
# @A1s{@R} = @A1s; # A"1
# @A2s{@R} = @A2s; # A"2
# @Es{@R} = @Es; # E"
sub new {
my $type = shift;
$type = ref($type) || $type;
my %Ur = @_;
return bless \%Ur, $type;
}
sub normal_modes {
my $self = shift;
return (3 * $self->{E} - 6);
}
sub character_tables {
return <<'TABLE';
+-----+-------------------------------------+------+
| D3h | E 2C3 3C2 sh 2S3 3sv | |
+-----+-------------------------------------+------+
| A1f | 1 1 1 1 1 1 | |
| A2f | 1 1 -1 1 1 -1 | |
| Ef | 2 -1 0 2 -1 0 | x,y |
| A1s | 1 1 1 -1 -1 -1 | |
| A2s | 1 1 -1 -1 -1 1 | z |
| Es | 2 -1 0 -2 1 0 | |
+-----+-------------------------------------+------+
TABLE
}
sub symmetry_elements {
return @R;
}
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 $X_C3 = 0; #sprintf "%0.f", ($self->{C3} - 2) * (1 + 2 * (-0.5));
my $X_C2 = sprintf "%0.f", ($self->{C2} - 2) * (1 + 2 * (-1));
# improper operations Ur (-1 + 2 cos(r))
my $X_sh = sprintf "%0.f", $self->{sh} * (-1 + 2 * 1 );
my $X_S3 = sprintf "%0.f", $self->{S3} * (-1 + 2 * (-0.5) );
my $X_sv = sprintf "%0.f", $self->{sv} * (-1 + 2 * 1 );
# in the same order of @hi
my @rr = ($X_E, $X_C3, $X_C2, $X_sh, $X_S3, $X_sv);
# irreducible representations
my $s = 0;
my $n_A1f = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A1f[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_A2f = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A2f[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_Ef = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $Ef[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_A1s = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A1s[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_A2s = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $A2s[$_] , $s] } (0..$#hi))[-1]->[1];
$s = 0;
my $n_Es = sprintf"%0.f",
(1/$h)*(map { [ $s += $hi[$_] * $rr[$_] * $Es[$_] , $s] } (0..$#hi))[-1]->[1];
my @ri = ($n_A1f, $n_A2f, $n_Ef, $n_A1s, $n_A2s, $n_Es);
my %ri = ();
@ri{@I} = @ri;
return %ri;
}
1;
__END__
=head1 NAME
Chemistry::PointGroup::D3h - Point group D3h
=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