pair_vashishta.h
c7170a4296b4master

pair_vashishta.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 PAIR_CLASS

			PairStyle(vashishta,PairVashishta)

			#else

			#ifndef LMP_PAIR_Vashishta_H
			#define LMP_PAIR_Vashishta_H

			#include "pair.h"

			namespace LAMMPS_NS {

			class PairVashishta : public Pair {
			public:
			PairVashishta(class LAMMPS *);
			virtual ~PairVashishta();
			virtual void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			virtual double init_one(int, int);
			virtual void init_style();

			protected:
			struct Param {
			double bigb,gamma,r0,bigc,costheta;
			double bigh,eta,zi,zj;
			double lambda1,bigd,mbigd,lambda4,bigw,cut;
			double lam1inv,lam4inv,zizj,heta,big2b,big6w;
			double rcinv,rc2inv,rc4inv,rc6inv,rceta;
			double cutsq2,cutsq;
			double lam1rc,lam4rc,vrcc2,vrcc3,vrc;
			double dvrc1,dvrc2,dvrc3,dvrc4,dvrc,c5;
			int ielement,jelement,kelement;
			};

			double cutmax; // max cutoff for all elements
			int nelements; // # of unique elements
			char **elements; // names of unique elements
			int ***elem2param; // mapping from element triplets to parameters
			int *map; // mapping from atom types to elements
			int nparams; // # of stored parameter sets
			int maxparam; // max # of parameter sets
			Param *params; // parameter set for an I-J-K interaction

			virtual void allocate();
			void read_file(char *);
			void setup();
			void twobody(Param *, double, double &, int, double &);
			void threebody(Param , Param , Param , double, double, double , double *,
			double , double , int, double &);
			};

			}

			#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: Incorrect args for pair coefficients

			Self-explanatory. Check the input script or data file.

			E: Pair style Vashishta requires atom IDs

			This is a requirement to use the Vashishta potential.

			E: Pair style Vashishta requires newton pair on

			See the newton command. This is a restriction to use the Vashishta
			potential.

			E: All pair coeffs are not set

			All pair coefficients must be set in the data file or by the
			pair_coeff command before running a simulation.

			E: Cannot open Vashishta potential file %s

			The specified Vashishta potential file cannot be opened. Check that the path
			and name are correct.

			E: Incorrect format in Vashishta potential file

			Incorrect number of words per line in the potential file.

			E: Illegal Vashishta parameter

			One or more of the coefficients defined in the potential file is
			invalid.

			E: Potential file has duplicate entry

			The potential file for a Vashishta or Tersoff potential has more than
			one entry for the same 3 ordered elements.

			E: Potential file is missing an entry

			The potential file for a Vashishta or Tersoff potential does not have a
			needed entry.

			*/

lammps/src/MANYBODY/pair_vashishta.hc7170a4296b4master

pair_vashishta.hView Options

lammps/src/MANYBODY/pair_vashishta.h
c7170a4296b4master

pair_vashishta.h
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