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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
35 namespace sc {
36
37 class Integral;
38
39 class SphericalTransformComponentCCA : public SphericalTransformComponent {
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
54 class SphericalTransformCCA : public SphericalTransform {
55 public:
56 SphericalTransformCCA(int l, int subl=-1):SphericalTransform(l,subl) {
57 init();
58 }
59
60 SphericalTransformComponent * new_components() {
61 return new SphericalTransformComponentCCA[n_+1];
62 }
63 };
64
65 class ISphericalTransformCCA : public ISphericalTransform {
66 public:
67 ISphericalTransformCCA(int l, int subl=-1):ISphericalTransform(l,subl) {
68 init();
69 }
70
71 SphericalTransformComponent * new_components() {
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: