MPQC 2.3.1
obintcints.h
1//
2// obint.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#ifndef _chemistry_qc_cints_obint_h
29#define _chemistry_qc_cints_obint_h
30
31#include <chemistry/qc/basis/obint.h>
32#include <chemistry/qc/cints/int1e.h>
33
34namespace sc {
35
39class OneBodyIntCints : public OneBodyInt {
40 Ref<Int1eCints> int1ecints_;
41 typedef void (Int1eCints::*IntegralFunction)(int,int);
42 IntegralFunction intfunc_;
43 public:
44 OneBodyIntCints(Integral*,
46 IntegralFunction);
47 ~OneBodyIntCints();
48
49 void set_multipole_origin(const Ref<DipoleData>&);
50 void set_EdotV_origin(const Ref<EfieldDotVectorData>&);
51 void set_Q_origin(const Ref<PointChargeData>&);
52
53 void compute_shell(int,int);
54
55 bool cloneable();
57};
58
59}
60
61#endif
62
63// Local Variables:
64// mode: c++
65// c-file-style: "CLJ"
66// End:
Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
Definition cints/int1e.h:46
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
Ref< OneBodyInt > clone()
Returns a clone of this.
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
bool cloneable()
Return true if the clone member can be called.
A template class that maintains references counts.
Definition ref.h:332

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