MPQC 2.3.1
cartitv3.h
1//
2// cartitv3.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#ifndef _chemistry_qc_intv3_cartitv3_h
29#define _chemistry_qc_intv3_cartitv3_h
30
31#include <chemistry/qc/basis/cartiter.h>
32
33namespace sc {
34
36 public:
38
39 void start() {
40 bfn_=a_=c_=0;
41 b_=l_;
42 }
43
44 void next() {
45 if (c_<l_-a_)
46 c_++;
47 else {
48 c_=0;
49 a_++;
50 }
51 bfn_++;
52 b_ = l_-a_-c_;
53 }
54
55 operator int() {
56 return (a_ <= l_);
57 }
58};
59
61 public:
63
64 int bfn() {
65 int i = a();
66 int j = b();
67 int am = l();
68 return (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1);
69 }
70};
71
73 public:
75
76 int bfn() {
77 int i = a();
78 int j = b();
79 int am = l();
80 return (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1);
81 }
82};
83
84}
85
86#endif
87
88// Local Variables:
89// mode: c++
90// c-file-style: "CLJ"
91// End:
Definition cartitv3.h:35
void next()
Move to the next Cartesian function.
Definition cartitv3.h:44
void start()
Start the iteration.
Definition cartitv3.h:39
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integra...
Definition cartiter.h:39
int l()
Returns the angular momentum.
Definition cartiter.h:68
Definition cartitv3.h:60
int bfn()
Return the current Cartesian basis function number.
Definition cartitv3.h:64
RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
Definition cartiter.h:80
int l()
The angular momentum.
Definition cartiter.h:108
int a()
The current exponent of x.
Definition cartiter.h:151
int b()
The current exponent of y.
Definition cartiter.h:157
Definition cartitv3.h:72
int bfn()
Return the current Cartesian basis function number.
Definition cartitv3.h:76
Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
Definition cartiter.h:170
int a() const
The current exponent of x.
Definition cartiter.h:201
int b() const
The current exponent of y.
Definition cartiter.h:203
int l() const
The angular momentum.
Definition cartiter.h:207

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