MPQC 2.3.1
tformv3.h
1//
2// tformv3.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#if defined(__GNUC__)
29#pragma interface
30#endif
31
32#ifndef _chemistry_qc_intv3_tranform_h
33#define _chemistry_qc_intv3_tranform_h
34
35#include <chemistry/qc/basis/gaussshell.h>
36#include <chemistry/qc/basis/transform.h>
37#include <chemistry/qc/intv3/macros.h>
38#include <chemistry/qc/intv3/int1e.h>
39#include <chemistry/qc/intv3/int2e.h>
40
41namespace sc {
42
43class Integral;
44
46 public:
47 void init(int a, int b, int c, double coef, int pureindex) {
48 a_ = a;
49 b_ = b;
50 c_ = c;
51 coef_ = coef;
52 pureindex_ = pureindex;
53 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
54 }
55};
56
58 public:
59 SphericalTransformV3(int l, int subl=-1):SphericalTransform(l,subl) {
60 init();
61 }
62
66};
67
69 public:
70 ISphericalTransformV3(int l, int subl=-1):ISphericalTransform(l,subl) {
71 init();
72 }
73
77};
78
79}
80
81#endif
82
83// Local Variables:
84// mode: c++
85// c-file-style: "CLJ"
86// End:
Definition tformv3.h:68
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition tformv3.h:74
This describes a solid harmonic to Cartesian transform.
Definition chemistry/qc/basis/transform.h:128
void init()
This determines all of the components of the transformation.
Definition tformv3.h:45
void init(int a, int b, int c, double coef, int pureindex)
Initialize this object.
Definition tformv3.h:47
This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis fu...
Definition chemistry/qc/basis/transform.h:41
int a() const
Returns the exponent of x.
Definition chemistry/qc/basis/transform.h:48
int b() const
Returns the exponent of y.
Definition chemistry/qc/basis/transform.h:50
int pureindex() const
Returns the index solid harmonic basis function.
Definition chemistry/qc/basis/transform.h:56
double coef() const
Returns the coefficient of this component of the transformation.
Definition chemistry/qc/basis/transform.h:58
int c() const
Returns the exponent of z.
Definition chemistry/qc/basis/transform.h:52
Definition tformv3.h:57
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition tformv3.h:63
This is a base class for a container for a sparse Cartesian to solid harmonic basis function transfor...
Definition chemistry/qc/basis/transform.h:75
int l() const
Returns the angular momentum.
Definition chemistry/qc/basis/transform.h:118
virtual void init()
This determines all of the components of the transformation.

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