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Add Kokkos version of compute orientorder/atom

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This commit is contained in:
Stan Moore
2020-02-24 13:27:40 -07:00
parent f0935feabe
commit 674781fe0e
322 changed files with 3229 additions and 2663 deletions
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8
src/compute_orientorder_atom.h
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@ -28,16 +28,16 @@ class ComputeOrientOrderAtom : public Compute {
public:
ComputeOrientOrderAtom(class LAMMPS *, int, char **);
~ComputeOrientOrderAtom();
void init();
virtual void init();
void init_list(int, class NeighList *);
void compute_peratom();
virtual void compute_peratom();
double memory_usage();
double cutsq;
int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
int *qlist;
int nqlist;
private:
protected:
int nmax,maxneigh,ncol,nnn;
class NeighList *list;
double *distsq;
@ -59,7 +59,7 @@ class ComputeOrientOrderAtom : public Compute {
static const int nmaxfactorial = 167;
static const double nfac_table[];
double factorial(int);
void init_clebsch_gordan();
virtual void init_clebsch_gordan();
double *cglist; // Clebsch-Gordan coeffs
int idxcg_max;
};