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
40 Ref<Int1eCints> int1ecints_;
41 typedef void (Int1eCints::*IntegralFunction)(int,int);
42 IntegralFunction intfunc_;
43 public:
46 IntegralFunction);
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
This implements most one body integrals in the Cints library.
Definition: obintcints.h:39
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.
OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
Definition: obint.h:100
A template class that maintains references counts.
Definition: ref.h:332

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