MPQC 2.3.1
intcca/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#ifndef _chemistry_qc_cints_tform_h
29#define _chemistry_qc_cints_tform_h
30
31#include <chemistry/qc/basis/gaussshell.h>
32#include <chemistry/qc/basis/transform.h>
33#include <chemistry/qc/intcca/macros.h>
34
35namespace sc {
36
37class Integral;
38
40 public:
41 void init(int a, int b, int c, double coef, int pureindex) {
42 a_ = a;
43 b_ = b;
44 c_ = c;
45 // Modify the coefficient here to conform the normalization
46 // convention of cints
47 coef_ = coef;
48
49 pureindex_ = pureindex;
50 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
51 }
52};
53
55 public:
56 SphericalTransformCCA(int l, int subl=-1):SphericalTransform(l,subl) {
57 init();
58 }
59
61 return new SphericalTransformComponentCCA[n_+1];
62 }
63};
64
66 public:
67 ISphericalTransformCCA(int l, int subl=-1):ISphericalTransform(l,subl) {
68 init();
69 }
70
72 return new SphericalTransformComponentCCA[n_+1];
73 }
74};
75
76}
77
78#endif
79
80// Local Variables:
81// mode: c++
82// c-file-style: "CLJ"
83// End:
Definition: intcca/tform.h:65
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition: intcca/tform.h:71
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: intcca/tform.h:54
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition: intcca/tform.h:60
Definition: intcca/tform.h:39
void init(int a, int b, int c, double coef, int pureindex)
Initialize this object.
Definition: intcca/tform.h:41
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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