MPQC 2.3.1
cints/tform.h
1//
2// tform.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#if defined(__GNUC__)
29#pragma interface
30#endif
31
32#ifndef _chemistry_qc_cints_tform_h
33#define _chemistry_qc_cints_tform_h
34
35#include <chemistry/qc/basis/gaussshell.h>
36#include <chemistry/qc/basis/transform.h>
37#include <chemistry/qc/cints/macros.h>
38
39namespace sc {
40
41class Integral;
42
44 public:
45 void init(int a, int b, int c, double coef, int pureindex) {
46 a_ = a;
47 b_ = b;
48 c_ = c;
49 // Modify the coefficient here to conform the normalization
50 // convention of cints
51 coef_ = coef;
52
53 pureindex_ = pureindex;
54 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
55 }
56};
57
59 public:
60 SphericalTransformCints(int l, int subl=-1):SphericalTransform(l,subl) {
61 init();
62 }
63
67};
68
70 public:
71 ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) {
72 init();
73 }
74
78};
79
80}
81
82#endif
83
84// Local Variables:
85// mode: c++
86// c-file-style: "CLJ"
87// End:
Definition cints/tform.h:69
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition cints/tform.h:75
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 cints/tform.h:58
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition cints/tform.h:64
Definition cints/tform.h:43
void init(int a, int b, int c, double coef, int pureindex)
Initialize this object.
Definition cints/tform.h:45
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
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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