| 6 |
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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
| 8 |
|
* |
| 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 |
< |
* |
| 18 |
< |
* 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 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 28 |
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* 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, 234107 (2008). |
| 39 |
+ |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
+ |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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|
*/ |
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< |
|
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> |
|
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> |
#include "config.h" |
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|
#include <stdio.h> |
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+ |
#include <cmath> |
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|
#include <limits> |
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#include "math/SphericalHarmonic.hpp" |
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#include "utils/simError.h" |
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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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SphericalHarmonic::SphericalHarmonic() { |
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|
} |
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// |
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RealType SphericalHarmonic::LegendreP(int l,int m, RealType x) { |
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|
|
| 71 |
< |
RealType temp1, temp2, temp3, temp4, result; |
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< |
RealType temp5; |
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< |
int i, ll; |
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> |
RealType result; |
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|
|
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|
if (fabs(x) > 1.0) { |
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printf("LegendreP: x out of range: l = %d\tm = %d\tx = %lf\n", l, m, x); |
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printf("LegendreP: m < 0: l = %d\tm = %d\tx = %lf\n", l, m, x); |
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return std::numeric_limits <RealType>:: quiet_NaN(); |
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} else { |
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+ |
RealType temp1, temp2, temp3, temp4, temp5; |
| 88 |
|
temp3=1.0; |
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|
|
| 90 |
|
if (m>0) { |
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temp1=sqrt(1.0-pow(x,2)); |
| 92 |
|
temp5 = 1.0; |
| 93 |
< |
for (i=1;i<=m;++i) { |
| 93 |
> |
for (int i=1;i<=m;++i) { |
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|
temp3 *= -temp5*temp1; |
| 95 |
|
temp5 += 2.0; |
| 96 |
|
} |
| 102 |
|
if (l==(m+1)) { |
| 103 |
|
result = temp4; |
| 104 |
|
} else { |
| 105 |
< |
for (ll=(m+2);ll<=l;++ll) { |
| 105 |
> |
for (int ll=(m+2);ll<=l;++ll) { |
| 106 |
|
temp2 = (x*(2.*ll-1.)*temp4-(ll+m-1.)*temp3)/(RealType)(ll-m); |
| 107 |
|
temp3=temp4; |
| 108 |
|
temp4=temp2; |
| 142 |
|
result = 0.; |
| 143 |
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} else { |
| 144 |
|
RealType y=(RealType)(2.*l+1.)*Fact(l-m)/Fact(l+m); |
| 145 |
< |
result = sqrt(y) * Legendre(l,m,x); |
| 145 |
> |
result = mpow(m) * sqrt(y) * Legendre(l,m,x) / sqrt(4.0*M_PI); |
| 146 |
|
} |
| 147 |
|
return result; |
| 148 |
|
} |
