MPQC  3.0.0-alpha
gto.h
1 //
2 // gto.h
3 //
4 // Copyright (C) 2011 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.edu>
7 // Maintainer: EV
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 _mpqc_src_lib_chemistry_qc_libint2_gto_h
29 #define _mpqc_src_lib_chemistry_qc_libint2_gto_h
30 
31 #include <libint2.h>
32 #include <libint2/config.h>
33 #include <vector>
34 
35 namespace sc {
36 
38  class GTOInfo : public RefCount {
39  public:
40  static const Ref<GTOInfo>& instance();
41  ~GTOInfo();
42 
43  const double* norm(unsigned int l);
44  const double* fp1();
45 
46  private:
47  static Ref<GTOInfo> instance_;
48 #ifdef LIBINT_MAX_AM
49  static const unsigned int lmax_ = LIBINT_MAX_AM;
50 #else
51 # ifdef LIBINT2_MAX_AM_eri
52  static const unsigned int lmax_ = LIBINT2_MAX_AM_eri;
53 # else
54  static const unsigned int lmax_ = LIBINT2_CARTGAUSS_MAX_AM;
55 # endif
56 #endif
57 
58  GTOInfo();
59 
60  std::vector< std::vector<double> > norm_;
61  std::vector<double> df_; // double factorials
62  std::vector<double> fp1_; // vector of 1.0s
63  };
64 
65 } // end of namespace sc
66 
67 #endif // end of header guard
68 
69 
70 // Local Variables:
71 // mode: c++
72 // c-file-style: "CLJ-CONDENSED"
73 // End:
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::RefCount
The base class for all reference counted objects.
Definition: ref.h:192
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::GTOInfo
Provides precomputed information about Gaussian basis functions.
Definition: gto.h:38

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