Diffusion lammps (lammm-devel) Browse

lammps/tools/phonon/phonon.h
49804d97059flammm-devel

phonon.h
View Options

			#ifndef PHONON_H
			#define PHONON_H

			#include "stdio.h"
			#include "stdlib.h"
			#include <complex>
			#include "dynmat.h"
			#include "memory.h"

			using namespace std;

			class Phonon{
			public:
			Phonon(DynMat *);
			~Phonon();

			DynMat *dynmat;

			private:
			int nq, ndim, sysdim;
			double *qpts, wt;
			double **eigs;

			int ndos, nlocal, *locals;
			double *dos, fmin, fmax, df, rdf;
			double ***ldos;

			Memory *memory;

			void QMesh();
			void ComputeAll();

			void pdos();
			void pdisp();
			void therm();

			void ldos_egv();
			void ldos_rsgf();
			void local_therm();

			void dmanyq();
			void vfanyq();
			void DMdisp();
			void vecanyq();

			void ShowCell();

			void smooth(double *, const int);
			void writeDOS();
			void writeLDOS();
			void Normalize();

			int count_words(const char *);

			#ifdef UseSPG
			int num_atom, *attyp;
			double latvec[3][3], **atpos;
			#endif
			};

			#endif