70 lines
2.0 KiB
C++
70 lines
2.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(orientorder/atom,ComputeOrientOrderAtom);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_ORIENTORDER_ATOM_H
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#define LMP_COMPUTE_ORIENTORDER_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeOrientOrderAtom : public Compute {
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public:
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ComputeOrientOrderAtom(class LAMMPS *, int, char **);
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~ComputeOrientOrderAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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double cutsq;
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int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
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int *qlist;
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int nqlist;
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double *qnormfac, *qnormfac2;
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protected:
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int nmax, maxneigh, ncol, nnn;
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class NeighList *list;
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double *distsq;
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int *nearest;
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double **rlist;
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int qmax;
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double **qnarray;
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double **qnm_r;
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double **qnm_i;
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void select3(int, int, double *, int *, double **);
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void calc_boop(double **rlist, int numNeighbors, double qn[], int nlist[], int nnlist);
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double polar_prefactor(int, int, double);
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double associated_legendre(int, int, double);
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virtual void init_wigner3j();
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double triangle_coeff(const int a, const int b, const int c);
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double w3j(const int L, const int j1, const int j2, const int j3);
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double *w3jlist; // Wigner coeffs
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int widx_max;
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int chunksize;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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