114 lines
2.8 KiB
C++
114 lines
2.8 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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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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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(efield,FixEfield);
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// clang-format on
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#else
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#ifndef LMP_FIX_EFIELD_H
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#define LMP_FIX_EFIELD_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixEfield : public Fix {
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friend class FixQEqReaxFF;
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public:
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FixEfield(class LAMMPS *, int, char **);
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~FixEfield() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void min_setup(int) override;
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void post_force(int) override;
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void post_force_respa(int, int, int) override;
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void min_post_force(int) override;
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double memory_usage() override;
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double compute_scalar() override;
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double compute_vector(int) override;
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enum { NONE, CONSTANT, EQUAL, ATOM };
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protected:
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double ex, ey, ez;
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int varflag, iregion;
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char *xstr, *ystr, *zstr, *estr;
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char *idregion;
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int xvar, yvar, zvar, evar, xstyle, ystyle, zstyle, estyle;
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int ilevel_respa;
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double qe2f;
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int qflag, muflag;
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int maxatom, maxatom_energy;
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double **efield;
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int force_flag;
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double fsum[4], fsum_all[4];
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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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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Region ID for fix efield does not exist
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Self-explanatory.
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E: Fix efield requires atom attribute q or mu
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The atom style defined does not have this attribute.
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E: Variable name for fix efield does not exist
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Self-explanatory.
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E: Variable for fix efield is invalid style
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The variable must be an equal- or atom-style variable.
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E: Region ID for fix aveforce does not exist
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Self-explanatory.
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E: Fix efield with dipoles cannot use atom-style variables
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This option is not supported.
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W: The minimizer does not re-orient dipoles when using fix efield
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This means that only the atom coordinates will be minimized,
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not the orientation of the dipoles.
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E: Cannot use variable energy with constant efield in fix efield
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LAMMPS computes the energy itself when the E-field is constant.
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E: Must use variable energy with fix efield
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You must define an energy when performing a minimization with a
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variable E-field.
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*/
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