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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
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< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
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* such damages. |
| 31 |
+ |
* |
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+ |
* 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include <stdio.h> |
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#include <limits> |
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#include "math/RealSphericalHarmonic.hpp" |
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|
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< |
using namespace oopse; |
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> |
using namespace OpenMD; |
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|
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RealSphericalHarmonic::RealSphericalHarmonic() { |
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} |
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|
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double RealSphericalHarmonic::getValueAt(double costheta, double phi) { |
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> |
RealType RealSphericalHarmonic::getValueAt(RealType costheta, RealType phi) { |
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|
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< |
double p, phase; |
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> |
RealType p, phase; |
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|
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// associated Legendre polynomial |
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p = LegendreP(L,M,costheta); |
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|
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if (functionType == RSH_SIN) { |
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< |
phase = sin((double)M * phi); |
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> |
phase = sin((RealType)M * phi); |
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} else { |
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< |
phase = cos((double)M * phi); |
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> |
phase = cos((RealType)M * phi); |
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} |
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|
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return coefficient*p*phase; |
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|
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//---------------------------------------------------------------------------// |
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// |
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< |
// double LegendreP (int l, int m, double x); |
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> |
// RealType LegendreP (int l, int m, RealType x); |
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// |
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// Computes the value of the associated Legendre polynomial P_lm (x) |
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// of order l at a given point. |
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// value of the polynomial in x |
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// |
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//---------------------------------------------------------------------------// |
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< |
double RealSphericalHarmonic::LegendreP (int l, int m, double x) { |
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> |
RealType RealSphericalHarmonic::LegendreP (int l, int m, RealType x) { |
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// check parameters |
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if (m < 0 || m > l || fabs(x) > 1.0) { |
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printf("LegendreP got a bad argument: l = %d\tm = %d\tx = %lf\n", l, m, x); |
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// return NAN; |
| 90 |
< |
return std::numeric_limits <double>:: quiet_NaN(); |
| 90 |
> |
return std::numeric_limits <RealType>:: quiet_NaN(); |
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} |
| 92 |
|
|
| 93 |
< |
double pmm = 1.0; |
| 93 |
> |
RealType pmm = 1.0; |
| 94 |
|
if (m > 0) { |
| 95 |
< |
double h = sqrt((1.0-x)*(1.0+x)), |
| 95 |
> |
RealType h = sqrt((1.0-x)*(1.0+x)), |
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|
f = 1.0; |
| 97 |
|
for (int i = 1; i <= m; i++) { |
| 98 |
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pmm *= -f * h; |
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|
if (l == m) |
| 103 |
|
return pmm; |
| 104 |
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else { |
| 105 |
< |
double pmmp1 = x * (2 * m + 1) * pmm; |
| 105 |
> |
RealType pmmp1 = x * (2 * m + 1) * pmm; |
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|
if (l == (m+1)) |
| 107 |
|
return pmmp1; |
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|
else { |
| 109 |
< |
double pll = 0.0; |
| 109 |
> |
RealType pll = 0.0; |
| 110 |
|
for (int ll = m+2; ll <= l; ll++) { |
| 111 |
|
pll = (x * (2 * ll - 1) * pmmp1 - (ll + m - 1) * pmm) / (ll - m); |
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|
pmm = pmmp1; |
