MPQC 2.3.1

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tformv3.h
1 //
2 // tformv3.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
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_intv3_tranform_h
33 #define _chemistry_qc_intv3_tranform_h
34
35 #include <chemistry/qc/basis/gaussshell.h>
36 #include <chemistry/qc/basis/transform.h>
37 #include <chemistry/qc/intv3/macros.h>
38 #include <chemistry/qc/intv3/int1e.h>
39 #include <chemistry/qc/intv3/int2e.h>
40
41 namespace sc {
42
43 class Integral;
44
45 class SphericalTransformComponentV3 : public SphericalTransformComponent {
46 public:
47 void init(int a, int b, int c, double coef, int pureindex) {
48 a_ = a;
49 b_ = b;
50 c_ = c;
51 coef_ = coef;
52 pureindex_ = pureindex;
53 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
54 }
55 };
56
57 class SphericalTransformV3 : public SphericalTransform {
58 public:
59 SphericalTransformV3(int l, int subl=-1):SphericalTransform(l,subl) {
60 init();
61 }
62
63 SphericalTransformComponent * new_components() {
64 return new SphericalTransformComponentV3[n_+1];
65 }
66 };
67
68 class ISphericalTransformV3 : public ISphericalTransform {
69 public:
70 ISphericalTransformV3(int l, int subl=-1):ISphericalTransform(l,subl) {
71 init();
72 }
73
74 SphericalTransformComponent * new_components() {
75 return new SphericalTransformComponentV3[n_+1];
76 }
77 };
78
79 }
80
81 #endif
82
83 // Local Variables:
84 // mode: c++
85 // c-file-style: "CLJ"
86 // End: