MPQC  3.0.0-alpha
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 
33 namespace sc {
34 
36  public:
37  CartesianIterV3(int l) : CartesianIter(l) {}
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 
74  int bfn_;
75 
76  public:
78 
79  void start(int aa, int bb, int cc) {
81  int i = a();
82  int j = b();
83  int am = l();
84  bfn_ = (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1);
85  }
86 
87  int bfn() const { return bfn_; }
88 };
89 
90 }
91 
92 #endif
93 
94 // Local Variables:
95 // mode: c++
96 // c-file-style: "CLJ"
97 // End:
sc::RedundantCartesianIter::RedundantCartesianIter
RedundantCartesianIter(int l)
Create a object for the given angular momentum.
sc::RedundantCartesianIter
RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
Definition: cartiter.h:82
sc::RedundantCartesianSubIter::start
virtual void start(int a, int b, int c)
Initialize the iterator.
sc::RedundantCartesianSubIter::RedundantCartesianSubIter
RedundantCartesianSubIter(int l)
Create a object for the given angular momentum.
sc::CartesianIter::CartesianIter
CartesianIter(int l)
Initialize an iterator for the given angular momentum.
sc::RedundantCartesianIter::a
int a()
The current exponent of x.
Definition: cartiter.h:153
sc::RedundantCartesianIterV3
Definition: cartitv3.h:60
sc::CartesianIter
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integra...
Definition: cartiter.h:35
sc::CartesianIterV3::start
void start()
Start the iteration.
Definition: cartitv3.h:39
sc::CartesianIter::l
int l()
Returns the angular momentum.
Definition: cartiter.h:64
sc::RedundantCartesianSubIterV3::start
void start(int aa, int bb, int cc)
Initialize the iterator.
Definition: cartitv3.h:79
sc::RedundantCartesianSubIter
Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
Definition: cartiter.h:172
sc::RedundantCartesianSubIterV3
Definition: cartitv3.h:72
sc::RedundantCartesianSubIter::l
int l() const
The angular momentum.
Definition: cartiter.h:210
sc::RedundantCartesianIter::b
int b()
The current exponent of y.
Definition: cartiter.h:159
sc::RedundantCartesianSubIter::a
int a() const
The current exponent of x.
Definition: cartiter.h:204
sc::RedundantCartesianSubIterV3::bfn
int bfn() const
Return the current Cartesian basis function number.
Definition: cartitv3.h:87
sc::CartesianIterV3
Definition: cartitv3.h:35
sc::RedundantCartesianIterV3::bfn
int bfn()
Return the current Cartesian basis function number.
Definition: cartitv3.h:64
sc::RedundantCartesianIter::l
int l()
The angular momentum.
Definition: cartiter.h:110
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::CartesianIterV3::next
void next()
Move to the next Cartesian function.
Definition: cartitv3.h:44
sc::RedundantCartesianSubIter::b
int b() const
The current exponent of y.
Definition: cartiter.h:206

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