MPQC 3.0.0-alpha
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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#ifndef _math_symmetry_corrtab_h
29#define _math_symmetry_corrtab_h
30
31#include <iostream>
32
33#include <math/symmetry/pointgrp.h>
34
35namespace sc {
36
37// //////////////////////////////////////////////////////////////////
38
43 private:
44 Ref<PointGroup> group_;
45 Ref<PointGroup> subgroup_;
46
47 int n_;
48 int subn_;
49 int *ngamma_;
50 int **gamma_;
51
52 void clear();
53 public:
55
59
61
63 Ref<PointGroup> group() const { return group_; }
65 Ref<PointGroup> subgroup() const { return subgroup_; }
66
72
74 const char *error(int errcod);
75
77 int n() const { return n_; }
79 int subn() const { return subn_; }
81 int degen(int igamma) const;
83 int subdegen(int igamma) const;
85 //from the high order group can be reduced to.
86 int ngamma(int igamma) const { return ngamma_[igamma]; }
89 int gamma(int igamma, int i) const { return gamma_[igamma][i]; }
90
91 void print(std::ostream &o=ExEnv::out0()) const;
92};
93
94}
95
96#endif
97
98// Local Variables:
99// mode: c++
100// c-file-style: "CLJ-CONDENSED"
101// End:
The CorrelationTable class provides a correlation table between two point groups.
Definition corrtab.h:42
Ref< PointGroup > subgroup() const
Returns the lower order point group.
Definition corrtab.h:65
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:89
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:77
int degen(int igamma) const
Returns the degeneracy of the irrep.
Ref< PointGroup > group() const
Returns the higher order point group.
Definition corrtab.h:63
int ngamma(int igamma) const
Returns the number of irreps in the low order group that an irrep.
Definition corrtab.h:86
int subn() const
Returns the number of irreps in the subgroup.
Definition corrtab.h:79
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:192
A template class that maintains references counts.
Definition ref.h:361
Contains all MPQC code up to version 3.
Definition mpqcin.h:14

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