MPQC  3.0.0-alpha
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 
35 namespace sc {
36 
37 // //////////////////////////////////////////////////////////////////
38 
42 class CorrelationTable: public RefCount {
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 
58  const Ref<PointGroup>& subgroup);
59 
61 
63  Ref<PointGroup> group() const { return group_; }
65  Ref<PointGroup> subgroup() const { return subgroup_; }
66 
71  const Ref<PointGroup>& subgroup);
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:
sc::CorrelationTable::degen
int degen(int igamma) const
Returns the degeneracy of the irrep.
sc::CorrelationTable::subgroup
Ref< PointGroup > subgroup() const
Returns the lower order point group.
Definition: corrtab.h:65
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CorrelationTable::group
Ref< PointGroup > group() const
Returns the higher order point group.
Definition: corrtab.h:63
sc::CorrelationTable::initialize_table
int initialize_table(const Ref< PointGroup > &group, const Ref< PointGroup > &subgroup)
Initalize the correlation table.
sc::CorrelationTable::gamma
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
sc::CorrelationTable::n
int n() const
Returns the number of irreps in the high order group.
Definition: corrtab.h:77
sc::CorrelationTable::subn
int subn() const
Returns the number of irreps in the subgroup.
Definition: corrtab.h:79
sc::CorrelationTable::subdegen
int subdegen(int igamma) const
Returns the degeneracy of the subgroup irrep.
sc::CorrelationTable
The CorrelationTable class provides a correlation table between two point groups.
Definition: corrtab.h:42
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::CorrelationTable::error
const char * error(int errcod)
Converts error codes from initialize_table into a text string.
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc::CorrelationTable::ngamma
int ngamma(int igamma) const
Returns the number of irreps in the low order group that an irrep.
Definition: corrtab.h:86
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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