60 lines
1.5 KiB
C++
60 lines
1.5 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(pace,ComputePACE);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_PACE_H
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#define LMP_COMPUTE_PACE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePACE : public Compute {
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public:
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ComputePACE(class LAMMPS *, int, char **);
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~ComputePACE();
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void init();
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void init_list(int, class NeighList *);
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void compute_array();
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double memory_usage();
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private:
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int natoms, nmax, size_peratom, lastcol;
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int nvalues, yoffset, zoffset;
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int ndims_peratom, ndims_force, ndims_virial;
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double **cutsq;
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class NeighList *list;
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double **pace, **paceall;
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double **pace_peratom;
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int *map; // map types to [0,nelements)
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int bikflag, bik_rows, dgradflag, dgrad_rows;
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double cutmax;
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Compute *c_pe;
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Compute *c_virial;
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std::string id_virial;
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void dbdotr_compute();
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struct ACECimpl *acecimpl;
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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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