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Add optimized version of compute_orientorder_atom from Tomas Oppelstrup (LLNL)

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Stan Moore
2021-10-12 07:50:05 -07:00
parent a6cde11896
commit 17316f92c7
4 changed files with 193 additions and 206 deletions
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8
src/compute_orientorder_atom.h
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@ -55,9 +55,11 @@ class ComputeOrientOrderAtom : public Compute {
double polar_prefactor(int, int, double);
double associated_legendre(int, int, double);
virtual void init_clebsch_gordan();
double *cglist; // Clebsch-Gordan coeffs
int idxcg_max;
virtual void init_wigner3j();
double triangle_coeff(const int a, const int b, const int c);
double w3j(const int L, const int j1, const int j2, const int j3);
double *w3jlist; // Wigner coeffs
int widx_max;
int chunksize;
};