55 lines
1.6 KiB
C++
55 lines
1.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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/* ----------------------------------------------------------------------
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Contributing authors: Stephen M. Foiles (SNL)
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James A. Stewart (SNL)
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(electron/stopping/fit,FixElectronStoppingFit)
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#else
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#ifndef LMP_FIX_ELECTRON_STOPPING_FIT_H
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#define LMP_FIX_ELECTRON_STOPPING_FIT_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixElectronStoppingFit : public Fix {
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public:
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FixElectronStoppingFit(class LAMMPS *, int, char **);
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~FixElectronStoppingFit();
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int setmask();
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void init();
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void setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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double compute_scalar();
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private:
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double *energy_coh_in,*v_min_sq,*v_max_sq,*drag_fac_in_1,*drag_fac_in_2,*drag_fac_1,*drag_fac_2;
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double electronic_loss,electronic_loss_this_node;
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double f_dot_v_prior,f_dot_v_current;
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int last_step,this_step;
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int nlevels_respa;
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};
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}
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#endif
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#endif
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