fix_neb.h
ef9e70054573lammm-master-deprecated

fix_neb.h
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			/* ----------------------------------------------------------------------
			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(neb,FixNEB)

			#else

			#ifndef LMP_FIX_NEB_H
			#define LMP_FIX_NEB_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixNEB : public Fix {
			public:
			double veng,plen,nlen;
			int rclimber;
			double gradvnorm;

			FixNEB(class LAMMPS , int, char *);
			~FixNEB();
			int setmask();
			void init();
			void min_setup(int);
			void min_post_force(int);

			private:
			double kspring;
			int ireplica,nreplica;
			int procnext,procprev;
			MPI_Comm uworld;

			char *id_pe;
			class Compute *pe;

			int nebatoms;
			double xprev,xnext;
			double **tangent;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			E: Potential energy ID for fix neb does not exist

			Self-explanatory.

			E: Atom count changed in fix neb

			This is not allowed in a NEB calculation.

			*/