MPQC 2.3.1
primpairs.h
1//
2// primpairs.h
3//
4// Copyright (C) 2001 Edward Valeev
5//
6// Author: Edward Valeev <edward.valeev@chemistry.gatech.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#ifdef __GNUG__
29#pragma interface
30#endif
31
32#ifndef _chemistry_qc_cints_primpairs_h
33#define _chemistry_qc_cints_primpairs_h
34
35#include <util/ref/ref.h>
36#include <chemistry/qc/basis/basis.h>
37
38namespace sc {
39
40typedef struct {
41 double P[3];
42 double gamma;
43 double ovlp;
45
47class PrimPairsCints : public RefCount {
50 int nprim1_;
51 int nprim2_;
52 prim_pair_t *prim_pair_;
53
54 public:
58
59 prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
60 double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
61 double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
62 double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
63
64};
65
66}
67
68#endif
69
70// Local Variables:
71// mode: c++
72// c-file-style: "CLJ"
73// End:
PrimPairsCints contains primitive pair data.
Definition primpairs.h:47
The base class for all reference counted objects.
Definition ref.h:194
A template class that maintains references counts.
Definition ref.h:332
Definition primpairs.h:40

Generated at Thu Jul 18 2024 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.12.0.