| 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 |
|
|
| 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; |
| 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. |
| 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; |
| 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; |
