MPQC 2.3.1
corrtab.h
1//
2// corrtab.h
3//
4// Copyright (C) 1997 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifdef __GNUC__
29#pragma interface
30#endif
31
32#ifndef _math_symmetry_corrtab_h
33#define _math_symmetry_corrtab_h
34
35#include <iostream>
36
37#include <math/symmetry/pointgrp.h>
38
39namespace sc {
40
41// //////////////////////////////////////////////////////////////////
42
47 private:
48 Ref<PointGroup> group_;
49 Ref<PointGroup> subgroup_;
50
51 int n_;
52 int subn_;
53 int *ngamma_;
54 int **gamma_;
55
56 void clear();
57 public:
59
63
65
67 Ref<PointGroup> group() const { return group_; }
69 Ref<PointGroup> subgroup() const { return subgroup_; }
70
76
78 const char *error(int errcod);
79
81 int n() const { return n_; }
83 int subn() const { return subn_; }
85 int degen(int igamma) const;
87 int subdegen(int igamma) const;
89 //from the high order group can be reduced to.
90 int ngamma(int igamma) const { return ngamma_[igamma]; }
93 int gamma(int igamma, int i) const { return gamma_[igamma][i]; }
94
95 void print(std::ostream &o=ExEnv::out0()) const;
96};
97
98}
99
100#endif
101
102// Local Variables:
103// mode: c++
104// c-file-style: "CLJ-CONDENSED"
105// End:
The CorrelationTable class provides a correlation table between two point groups.
Definition corrtab.h:46
Ref< PointGroup > subgroup() const
Returns the lower order point group.
Definition corrtab.h:69
const char * error(int errcod)
Converts error codes from initialize_table into a text string.
int gamma(int igamma, int i) const
Returns the irreps in the low order group that an irrep from the high order group can be reduced to.
Definition corrtab.h:93
int initialize_table(const Ref< PointGroup > &group, const Ref< PointGroup > &subgroup)
Initalize the correlation table.
int n() const
Returns the number of irreps in the high order group.
Definition corrtab.h:81
int degen(int igamma) const
Returns the degeneracy of the irrep.
Ref< PointGroup > group() const
Returns the higher order point group.
Definition corrtab.h:67
int ngamma(int igamma) const
Returns the number of irreps in the low order group that an irrep.
Definition corrtab.h:90
int subn() const
Returns the number of irreps in the subgroup.
Definition corrtab.h:83
int subdegen(int igamma) const
Returns the degeneracy of the subgroup irrep.
CorrelationTable(const Ref< PointGroup > &group, const Ref< PointGroup > &subgroup)
Create a correlation table for the two groups.
static std::ostream & out0()
Return an ostream that writes from node 0.
The base class for all reference counted objects.
Definition ref.h:194
A template class that maintains references counts.
Definition ref.h:332

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