MPQC 2.3.1
orbital.h
1//
2// orbital.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 _chemistry_qc_wfn_orbital_h
29#define _chemistry_qc_wfn_orbital_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <math/isosurf/volume.h>
36#include <chemistry/qc/wfn/obwfn.h>
37
38namespace sc {
39
40class Orbital: public Volume {
41 protected:
43 int orbital_;
44
45 virtual void compute();
46 public:
47 Orbital(const Ref<KeyVal>&);
48 Orbital(const Ref<OneBodyWavefunction>&, int orbital);
49 ~Orbital();
50 virtual void boundingbox(double valuemin,
51 double valuemax,
52 SCVector3& p1, SCVector3& p2);
53};
54
55}
56
57#endif
58
59// Local Variables:
60// mode: c++
61// c-file-style: "CLJ"
62// End:
Definition orbital.h:40
virtual void compute()
Recompute at least the results that have compute true and are not already computed.
A template class that maintains references counts.
Definition ref.h:332
Definition vector3.h:46
A Volume is a Function of three variables.
Definition volume.h:42

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