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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
43 class SphericalTransformComponentCints : public SphericalTransformComponent {
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
58 class SphericalTransformCints : public SphericalTransform {
59 public:
60 SphericalTransformCints(int l, int subl=-1):SphericalTransform(l,subl) {
61 init();
62 }
63
64 SphericalTransformComponent * new_components() {
65 return new SphericalTransformComponentCints[n_+1];
66 }
67 };
68
69 class ISphericalTransformCints : public ISphericalTransform {
70 public:
71 ISphericalTransformCints(int l, int subl=-1):ISphericalTransform(l,subl) {
72 init();
73 }
74
75 SphericalTransformComponent * new_components() {
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: