MPQC 2.3.1

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shellrot.h
1 //
2 // shellrot.h
3 //
4 // Copyright (C) 1996 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 _chemistry_qc_basis_shellrot_h
29 #define _chemistry_qc_basis_shellrot_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <math/symmetry/pointgrp.h>
36
37 namespace sc {
38
39 class Integral;
43 class ShellRotation {
44 private:
45 int n_;
46 int am_;
47 double **r;
48
49 void done();
50
51 public:
54 void init(int a, SymmetryOperation&, const Ref<Integral>&);
58 void init_pure(int a, SymmetryOperation&, const Ref<Integral>&);
59
61 ShellRotation(int n);
63 ShellRotation(const ShellRotation&);
65 ShellRotation(int a, SymmetryOperation&, const Ref<Integral>&, int pure =0);
66 virtual ~ShellRotation();
67
69 ShellRotation& operator=(const ShellRotation&);
70
72 int am() const { return am_; }
74 int dim() const { return n_; }
75
77 double& operator()(int i, int j) { return r[i][j]; }
79 double* operator[](int i) { return r[i]; }
80
82 ShellRotation operate(const ShellRotation&rot) const;
84 ShellRotation transform(const ShellRotation&rot) const;
85
87 double trace() const;
88
90 void print() const;
91 };
92
93 }
94
95 #endif
96
97 // Local Variables:
98 // mode: c++
99 // c-file-style: "ETS"
100 // End: