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 
39 namespace sc {
40 
41 class 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 
65  return new SphericalTransformComponentCints[n_+1];
66  }
67 };
68 
70  public:
71  ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) {
72  init();
73  }
74 
76  return new SphericalTransformComponentCints[n_+1];
77  }
78 };
79 
80 }
81 
82 #endif
83 
84 // Local Variables:
85 // mode: c++
86 // c-file-style: "CLJ"
87 // End:
sc::SphericalTransform::init
virtual void init()
This determines all of the components of the transformation.
sc::SphericalTransformComponent::coef
double coef() const
Returns the coefficient of this component of the transformation.
Definition: chemistry/qc/basis/transform.h:58
sc::ISphericalTransformCints::new_components
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition: cints/tform.h:75
sc::SphericalTransformCints::new_components
SphericalTransformComponent * new_components()
This must create SphericalTransformComponent's of the appropriate specialization.
Definition: cints/tform.h:64
sc::ISphericalTransform
This describes a solid harmonic to Cartesian transform.
Definition: chemistry/qc/basis/transform.h:128
sc::SphericalTransformComponent::c
int c() const
Returns the exponent of z.
Definition: chemistry/qc/basis/transform.h:52
sc::SphericalTransformComponentCints
Definition: cints/tform.h:43
sc::SphericalTransformComponent::pureindex
int pureindex() const
Returns the index solid harmonic basis function.
Definition: chemistry/qc/basis/transform.h:56
sc::SphericalTransformCints
Definition: cints/tform.h:58
sc::SphericalTransformComponent::a
int a() const
Returns the exponent of x.
Definition: chemistry/qc/basis/transform.h:48
sc::ISphericalTransformCints
Definition: cints/tform.h:69
sc::SphericalTransformComponent::b
int b() const
Returns the exponent of y.
Definition: chemistry/qc/basis/transform.h:50
sc::ISphericalTransform::init
void init()
This determines all of the components of the transformation.
sc::SphericalTransformComponent
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
sc::SphericalTransformComponentCints::init
void init(int a, int b, int c, double coef, int pureindex)
Initialize this object.
Definition: cints/tform.h:45
sc::SphericalTransform
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
sc::SphericalTransform::l
int l() const
Returns the angular momentum.
Definition: chemistry/qc/basis/transform.h:118

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