1 //
2 // dercent.cc
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 implementation
30 #endif
31
32 #include <chemistry/qc/basis/dercent.h>
33
34 using namespace sc;
35
DerivCenters()36 DerivCenters::DerivCenters()
37 {
38 clear();
39 }
40
41 void
clear()42 DerivCenters::clear()
43 {
44 ncenter_ = 0;
45 omitted_center_ = -1;
46 omitted_atom_ = -1;
47 }
48
49 void
add_center(int center,int atom)50 DerivCenters::add_center(int center, int atom)
51 {
52 center_[ncenter_] = center;
53 atom_[ncenter_] = atom;
54 ncenter_++;
55 }
56
57 void
add_omitted(int center,int atom)58 DerivCenters::add_omitted(int center, int atom)
59 {
60 omitted_center_ = center;
61 omitted_atom_ = atom;
62 }
63
64 void
add_center(int center,const Ref<GaussianBasisSet> & b,int shell)65 DerivCenters::add_center(int center, const Ref<GaussianBasisSet> &b, int shell)
66 {
67 add_center(center, b->shell_to_center(shell));
68 }
69
70 void
add_omitted(int center,const Ref<GaussianBasisSet> & b,int shell)71 DerivCenters::add_omitted(int center, const Ref<GaussianBasisSet> &b, int shell)
72 {
73 add_omitted(center, b->shell_to_center(shell));
74 }
75
76 /////////////////////////////////////////////////////////////////////////////
77
78 // Local Variables:
79 // mode: c++
80 // c-file-style: "CLJ"
81 // End:
82