MPQC 2.3.1
obintv3.h
1//
2// obintv3.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
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_intv3_obintv3_h
29#define _chemistry_qc_intv3_obintv3_h
30
31#include <chemistry/qc/basis/obint.h>
32#include <chemistry/qc/intv3/int1e.h>
33
34namespace sc {
35
36// /////////////////////////////////////////////////////////////////////////
37
41class OneBodyIntV3 : public OneBodyInt {
42 protected:
43 Ref<Int1eV3> int1ev3_;
44 typedef void (Int1eV3::*IntegralFunction)(int,int);
45 IntegralFunction intfunc_;
46 public:
47 OneBodyIntV3(Integral*,
49 IntegralFunction);
50 ~OneBodyIntV3();
51 void compute_shell(int,int);
52 bool cloneable();
54};
55
56class PointChargeIntV3 : public OneBodyInt
57{
58 protected:
59 Ref<Int1eV3> int1ev3_;
61 public:
62 PointChargeIntV3(Integral*,
66 ~PointChargeIntV3();
67 void compute_shell(int,int);
68};
69
70class EfieldDotVectorIntV3: public OneBodyInt
71{
72 protected:
73 Ref<Int1eV3> int1ev3_;
75 public:
76 EfieldDotVectorIntV3(Integral*,
80 ~EfieldDotVectorIntV3();
81 void compute_shell(int,int);
82};
83
84class DipoleIntV3: public OneBodyInt
85{
86 protected:
87 Ref<Int1eV3> int1ev3_;
88 Ref<DipoleData> data_;
89 public:
90 DipoleIntV3(Integral*,
93 const Ref<DipoleData>&);
94 ~DipoleIntV3();
95 void compute_shell(int,int);
96};
97
98// /////////////////////////////////////////////////////////////////////////
99
103class OneBodyDerivIntV3 : public OneBodyDerivInt {
104 protected:
105 Ref<Int1eV3> int1ev3_;
106 typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
107 IntegralFunction intfunc_;
108 public:
109 OneBodyDerivIntV3(Integral*,
112 IntegralFunction);
113 ~OneBodyDerivIntV3();
115 void compute_shell(int,int,int);
116};
117
118}
119
120#endif
121
122// Local Variables:
123// mode: c++
124// c-file-style: "CLJ"
125// End:
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition dercent.h:41
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.
Definition intv3/int1e.h:47
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
void compute_shell(int, int, DerivCenters &)
Compute the derivative integrals and place the result in the buffer returned by buffer().
void compute_shell(int, int, int)
Compute the derivative integrals with respect to the given center and place the result in the buffer ...
bool cloneable()
Return true if the clone member can be called.
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
Ref< OneBodyInt > clone()
Returns a clone of this.
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
A template class that maintains references counts.
Definition ref.h:332

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