MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

dercent.h
1 //
2 // dercent.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 #ifdef __GNUC__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_basis_dercent_h
33 #define _chemistry_qc_basis_dercent_h
34
35 #include <chemistry/qc/basis/basis.h>
36
37 namespace sc {
38
41 class DerivCenters {
42 private:
43 int center_[4];
44 int atom_[4];
45 int ncenter_;
46 int omitted_center_;
47 int omitted_atom_;
48 public:
50 DerivCenters();
51
53
54
55 void clear();
61 void add_center(int center, const Ref<GaussianBasisSet> &bs, int shell);
66 void add_center(int center, int atom);
72 void add_omitted(int center, const Ref<GaussianBasisSet> &bs, int shell);
77 void add_omitted(int center, int atom);
79
81
82
83 int n() const { return ncenter_; }
87 int center(int i) const { return center_[i]; }
91 int atom(int i) const { return atom_[i]; }
94 int has_omitted_center() const { return omitted_center_ >= 0; }
97 int omitted_center() const { return omitted_center_; }
100 int omitted_atom() const { return omitted_atom_; }
101 //}@
102 };
103
104 }
105
106 #endif
107
108 // Local Variables:
109 // mode: c++
110 // c-file-style: "CLJ"
111 // End: