MPQC 2.3.1
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
37namespace sc {
38
42 private:
43 int center_[4];
44 int atom_[4];
45 int ncenter_;
46 int omitted_center_;
47 int omitted_atom_;
48 public:
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:
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition dercent.h:41
int omitted_atom() const
Definition dercent.h:100
void add_center(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add a center using a basis set and the shell number.
void add_omitted(int center, int atom)
Add the omitted center using the atom number.
void clear()
Clear the list of centers.
int omitted_center() const
Definition dercent.h:97
DerivCenters()
Construct a new, empty DerivCenters object.
int atom(int i) const
Definition dercent.h:91
int center(int i) const
Definition dercent.h:87
void add_omitted(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add the omitted center using a basis set and the shell number.
int has_omitted_center() const
Definition dercent.h:94
void add_center(int center, int atom)
Add a center using the atom number.
int n() const
The number of centers for which derivatives have been computed.
Definition dercent.h:83
A template class that maintains references counts.
Definition ref.h:332

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