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Comparing trunk/src/math/RealSphericalHarmonic.cpp (file contents):
Revision 158 by gezelter, Tue Oct 26 22:25:02 2004 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1
1 + /*
2 + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + *
4 + * The University of Notre Dame grants you ("Licensee") a
5 + * non-exclusive, royalty free, license to use, modify and
6 + * redistribute this software in source and binary code form, provided
7 + * that the following conditions are met:
8 + *
9 + * 1. Redistributions of source code must retain the above copyright
10 + *    notice, this list of conditions and the following disclaimer.
11 + *
12 + * 2. Redistributions in binary form must reproduce the above copyright
13 + *    notice, this list of conditions and the following disclaimer in the
14 + *    documentation and/or other materials provided with the
15 + *    distribution.
16 + *
17 + * This software is provided "AS IS," without a warranty of any
18 + * kind. All express or implied conditions, representations and
19 + * warranties, including any implied warranty of merchantability,
20 + * fitness for a particular purpose or non-infringement, are hereby
21 + * excluded.  The University of Notre Dame and its licensors shall not
22 + * be liable for any damages suffered by licensee as a result of
23 + * using, modifying or distributing the software or its
24 + * derivatives. In no event will the University of Notre Dame or its
25 + * licensors be liable for any lost revenue, profit or data, or for
26 + * direct, indirect, special, consequential, incidental or punitive
27 + * damages, however caused and regardless of the theory of liability,
28 + * arising out of the use of or inability to use software, even if the
29 + * University of Notre Dame has been advised of the possibility of
30 + * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40 + */
41 +
42   #include <stdio.h>
43   #include <cmath>
44 <
44 > #include <limits>
45   #include "math/RealSphericalHarmonic.hpp"
46  
47 < using namespace oopse;
47 > using namespace OpenMD;
48  
49   RealSphericalHarmonic::RealSphericalHarmonic() {
50   }
51  
52 < double RealSphericalHarmonic::getValueAt(double costheta, double phi) {
52 > RealType RealSphericalHarmonic::getValueAt(RealType costheta, RealType phi) {
53    
54 <  double p, phase;
54 >  RealType p, phase;
55    
56    // associated Legendre polynomial
57    p = LegendreP(L,M,costheta);
58 <  
58 >
59    if (functionType == RSH_SIN) {
60 <    phase = sin((double)M * phi);
60 >    phase = sin((RealType)M * phi);
61    } else {
62 <    phase = cos((double)M * phi);
62 >    phase = cos((RealType)M * phi);
63    }
64    
65    return coefficient*p*phase;
# Line 27 | Line 68 | double RealSphericalHarmonic::getValueAt(double costhe
68  
69   //---------------------------------------------------------------------------//
70   //
71 < // double LegendreP (int l, int m, double x);
71 > // RealType LegendreP (int l, int m, RealType x);
72   //
73   // Computes the value of the associated Legendre polynomial P_lm (x)
74   // of order l at a given point.
# Line 40 | Line 81 | double RealSphericalHarmonic::getValueAt(double costhe
81   //   value of the polynomial in x
82   //
83   //---------------------------------------------------------------------------//
84 < double RealSphericalHarmonic::LegendreP (int l, int m, double x) {
84 > RealType RealSphericalHarmonic::LegendreP (int l, int m, RealType x) {
85    // check parameters
86    if (m < 0 || m > l || fabs(x) > 1.0) {
87      printf("LegendreP got a bad argument: l = %d\tm = %d\tx = %lf\n", l, m, x);
88 <    return NAN;
88 > //    return NAN;
89 >        return std::numeric_limits <RealType>:: quiet_NaN();
90    }
91    
92 <  double pmm = 1.0;
92 >  RealType pmm = 1.0;
93    if (m > 0) {
94 <    double h = sqrt((1.0-x)*(1.0+x)),
94 >    RealType h = sqrt((1.0-x)*(1.0+x)),
95        f = 1.0;
96      for (int i = 1; i <= m; i++) {
97        pmm *= -f * h;
# Line 59 | Line 101 | double RealSphericalHarmonic::LegendreP (int l, int m,
101    if (l == m)
102      return pmm;
103    else {
104 <    double pmmp1 = x * (2 * m + 1) * pmm;
104 >    RealType pmmp1 = x * (2 * m + 1) * pmm;
105      if (l == (m+1))
106        return pmmp1;
107      else {
108 <      double pll = 0.0;
108 >      RealType pll = 0.0;
109        for (int ll = m+2; ll <= l; ll++) {
110          pll = (x * (2 * ll - 1) * pmmp1 - (ll + m - 1) * pmm) / (ll - m);
111          pmm = pmmp1;

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