MPQC 2.3.1
intcca/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
33namespace sc {
34
36 int *avec, *bvec, *cvec;
37
38 public:
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
65 public:
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
82 public:
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:
Definition: intcca/cartit.h:35
void start()
Start the iteration.
Definition: intcca/cartit.h:41
void next()
Move to the next Cartesian function.
Definition: intcca/cartit.h:46
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: intcca/cartit.h:64
int bfn()
Return the current Cartesian basis function number.
Definition: intcca/cartit.h:68
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
int c()
The current exponent of z.
Definition: cartiter.h:163
Definition: intcca/cartit.h:81
int bfn()
Return the current Cartesian basis function number.
Definition: intcca/cartit.h:85
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 c() const
The current exponent of z.
Definition: cartiter.h:205
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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