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 
38 namespace sc {
39 
40 class 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:
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::Orbital::compute
virtual void compute()
Recompute at least the results that have compute true and are not already computed.
sc::Volume
A Volume is a Function of three variables.
Definition: volume.h:42
sc::SCVector3
Definition: vector3.h:45
sc::Orbital
Definition: orbital.h:40

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