MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

cints/cartit.h
1 //
2 // cartit.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_cartit_h
29 #define _chemistry_qc_cints_cartit_h
30
31 #include <chemistry/qc/basis/cartiter.h>
32
33 namespace sc {
34
35 class CartesianIterCints : public CartesianIter {
36 int *avec, *bvec, *cvec;
37
38 public:
39 CartesianIterCints(int l) : CartesianIter(l) {}
40
41 void start() {
42 bfn_=b_=c_=0;
43 a_=l_;
44 }
45
46 void next() {
47 if (c_ < l_ - a_) {
48 b_--;
49 c_++;
50 }
51 else {
52 a_--;
53 c_ = 0;
54 b_ = l_ - a_;
55 }
56 bfn_++;
57 }
58
59 operator int() {
60 return (a_ >= 0);
61 }
62 };
63
64 class RedundantCartesianIterCints : public RedundantCartesianIter {
65 public:
66 RedundantCartesianIterCints(int l) : RedundantCartesianIter(l) {}
67
68 int bfn() {
69 int i = a();
70 int am = l();
71 if (am == i)
72 return 0;
73 else {
74 int j = b();
75 int c = am - i;
76 return ((((c+1)*c)>>1)+c-j);
77 }
78 }
79 };
80
81 class RedundantCartesianSubIterCints : public RedundantCartesianSubIter {
82 public:
83 RedundantCartesianSubIterCints(int l) : RedundantCartesianSubIter(l) {}
84
85 int bfn() {
86 int i = a();
87 int am = l();
88 if (am == i)
89 return 0;
90 else {
91 int j = b();
92 int c = am - i;
93 return ((((c+1)*c)>>1)+c-j);
94 }
95 }
96 };
97
98 }
99
100 #endif
101
102 // Local Variables:
103 // mode: c++
104 // c-file-style: "CLJ"
105 // End: