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 
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  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  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:
sc::DerivCenters::omitted_center
int omitted_center() const
Definition: dercent.h:97
sc::Ref< GaussianBasisSet >
sc::DerivCenters::omitted_atom
int omitted_atom() const
Definition: dercent.h:100
sc::DerivCenters::DerivCenters
DerivCenters()
Construct a new, empty DerivCenters object.
sc::DerivCenters::add_center
void add_center(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add a center using a basis set and the shell number.
sc::DerivCenters::clear
void clear()
Clear the list of centers.
sc::DerivCenters::has_omitted_center
int has_omitted_center() const
Definition: dercent.h:94
sc::DerivCenters::n
int n() const
The number of centers for which derivatives have been computed.
Definition: dercent.h:83
sc::DerivCenters::add_omitted
void add_omitted(int center, const Ref< GaussianBasisSet > &bs, int shell)
Add the omitted center using a basis set and the shell number.
sc::DerivCenters::center
int center(int i) const
Definition: dercent.h:87
sc::DerivCenters
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition: dercent.h:41
sc::DerivCenters::atom
int atom(int i) const
Definition: dercent.h:91

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