MPQC 2.3.1
shellpairs.h
1//
2// shellpairs.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_shellpairs_h
33#define _chemistry_qc_cints_shellpairs_h
34
35#include <util/ref/ref.h>
36#include <chemistry/qc/basis/basis.h>
37#include <chemistry/qc/cints/primpairs.h>
38
39namespace sc {
40
41class ShellPairsCints;
42
44class ShellPairCints : virtual public SavableState {
45 int prim1_offset_;
46 int prim2_offset_;
47 Ref<PrimPairsCints> prim_pairs_;
48
49 friend void init_shell_pair(ShellPairsCints&);
50
51 public:
52 ShellPairCints(Ref<PrimPairsCints>&);
53 ShellPairCints(StateIn&);
54 ~ShellPairCints();
55
57
58 void init(const int,
59 const int);
60
61 prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
62 double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
63 double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
64 double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
65};
66
67
69class ShellPairsCints: virtual public SavableState {
72 Ref<PrimPairsCints> prim_pairs_;
73 Ref<ShellPairCints> shell_pair_;
74
75 public:
76 ShellPairsCints(const Ref<GaussianBasisSet>&,
78 ShellPairsCints(const Ref<ShellPairsCints>&);
79 ShellPairsCints(const Ref<KeyVal>&);
80 ShellPairsCints(StateIn&);
81
82 ~ShellPairsCints();
83
85
86 friend void init_shell_pair(ShellPairsCints&);
87 ShellPairCints* shell_pair(int si, int sj) const {
88 shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
89 return shell_pair_.pointer();
90 }
91};
92
93}
94
95#endif
96
97// Local Variables:
98// mode: c++
99// c-file-style: "CLJ"
100// End:
A template class that maintains references counts.
Definition ref.h:332
ShellPairCints provides all primitive pair data for a given shell pair.
Definition shellpairs.h:44
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
ShellPairsCints contains primitive pair data for all shell pairs.
Definition shellpairs.h:69
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
Definition primpairs.h:40

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