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#include "io/DumpReader.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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+ |
#include "math/Wigner3jm.hpp" |
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+ |
using namespace MATPACK; |
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namespace OpenMD { |
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BondOrderParameter::BondOrderParameter(SimInfo* info, |
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deltaW_ = (MaxW_ - MinW_) / nbins; |
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// Make arrays for Wigner3jm |
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< |
double* THRCOF = new double[2*lMax_+1]; |
| 90 |
> |
RealType* THRCOF = new RealType[2*lMax_+1]; |
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// Variables for Wigner routine |
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< |
double lPass, m1Pass, m2m, m2M; |
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> |
RealType lPass, m1Pass, m2m, m2M; |
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int error, mSize; |
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mSize = 2*lMax_+1; |
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for (int l = 0; l <= lMax_; l++) { |
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< |
lPass = (double)l; |
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> |
lPass = (RealType)l; |
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for (int m1 = -l; m1 <= l; m1++) { |
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< |
m1Pass = (double)m1; |
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> |
m1Pass = (RealType)m1; |
| 100 |
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| 101 |
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std::pair<int,int> lm = std::make_pair(l, m1); |
| 102 |
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| 106 |
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} |
| 107 |
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// Get Wigner coefficients |
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< |
Wigner3jm(&lPass, &lPass, &lPass, |
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< |
&m1Pass, &m2m, &m2M, |
| 111 |
< |
THRCOF, &mSize, &error); |
| 109 |
> |
Wigner3jm(lPass, lPass, lPass, |
| 110 |
> |
m1Pass, m2m, m2M, |
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> |
THRCOF, mSize, error); |
| 112 |
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|
| 113 |
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m2Min[lm] = (int)floor(m2m); |
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m2Max[lm] = (int)floor(m2M); |
