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fix_qeq_reax_omp.h
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Fri, Jul 5, 17:39

fix_qeq_reax_omp.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(qeq/reax/omp,FixQEqReaxOMP)
#else
#ifndef LMP_FIX_QEQ_REAX_OMP_H
#define LMP_FIX_QEQ_REAX_OMP_H
#include "fix_qeq_reax.h"
namespace LAMMPS_NS {
class FixQEqReaxOMP : public FixQEqReax {
public:
FixQEqReaxOMP(class LAMMPS *, int, char **);
~FixQEqReaxOMP();
virtual void init();
virtual void init_storage();
virtual void pre_force(int);
virtual void post_constructor();
protected:
double **b_temp;
int do_aspc;
int aspc_order, aspc_order_max;
double aspc_omega;
double * aspc_b;
virtual void allocate_storage();
virtual void deallocate_storage();
virtual void init_matvec();
virtual void compute_H();
virtual int CG(double*,double*);
virtual void sparse_matvec(sparse_matrix*,double*,double*);
virtual void calculate_Q();
virtual void vector_sum(double*,double,double*,double,double*,int);
virtual void vector_add(double*, double, double*,int);
// dual CG support
virtual int dual_CG(double*,double*,double*,double*);
virtual void dual_sparse_matvec(sparse_matrix*,double*,double*,double*);
virtual void dual_sparse_matvec(sparse_matrix*,double*,double*);
};
}
#endif
#endif

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