MPQC  3.0.0-alpha
primpairs.h
1 //
2 // primpairs.h
3 //
4 // Copyright (C) 2001 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 _chemistry_qc_libint2_primpairs_h
29 #define _chemistry_qc_libint2_primpairs_h
30 
31 #include <util/ref/ref.h>
32 #include <chemistry/qc/basis/basis.h>
33 
34 namespace sc {
35 
36 typedef struct {
37  double P[3];
38  double gamma;
39  double ovlp;
40 } prim_pair_t;
41 
45 class PrimPairsLibint2 : public RefCount {
46  friend class ShellPairLibint2;
49  unsigned int nprim1_;
50  unsigned int nprim2_;
51  prim_pair_t *prim_pair_;
52 
53  std::vector<unsigned int> shell_to_prim1_;
54  std::vector<unsigned int> shell_to_prim2_;
55 
56  public:
58  const Ref<GaussianBasisSet>&);
60 
61  prim_pair_t* prim_pair(unsigned int p1, unsigned int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
62  double P(unsigned int p1, unsigned int p2, unsigned int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
63  double gamma(unsigned int p1, unsigned int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
64  double ovlp(unsigned int p1, unsigned int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
65 
66 };
67 
68 }
69 
70 #endif
71 
72 // Local Variables:
73 // mode: c++
74 // c-file-style: "CLJ"
75 // End:
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::ShellPairLibint2
ShellPairLibint2 is an interface to PrimPairsLibint2.
Definition: shellpairs.h:40
sc::PrimPairsLibint2
PrimPairsLibint2 contains primitive pair data.
Definition: primpairs.h:45
sc::prim_pair_t
Definition: primpairs.h:36
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

Generated at Sun Jan 26 2020 23:23:58 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.