			#ifndef DYNMAT_H
			#define DYNMAT_H

			#include "stdio.h"
			#include "stdlib.h"
			#include "string.h"
			#include "memory.h"
			#include "interpolate.h"

			extern "C"{
			#include "f2c.h"
			#include "clapack.h"
			}

			using namespace std;

			class DynMat {
			public:

			DynMat(int, char**);
			~DynMat();

			int nx, ny, nz, nucell;
			int sysdim, fftdim;
			double eml2f;
			char *funit;

			void getDMq(double *);
			void getDMq(double , double );
			void writeDMq(double *);
			void writeDMq(double , const double, FILE fp);
			int geteigen(double *, int);
			void reset_interp_method();

			doublecomplex **DM_q;

			int flag_latinfo;
			double Tmeasure, basevec[9], ibasevec[9];
			double **basis;
			int *attyp;

			private:

			int flag_skip, flag_reset_gamma;
			Interpolate *interpolate;

			Memory *memory;
			int npt, fftdim2;

			int nasr;
			void EnforceASR();

			char binfile, dmfile;
			double boltz, q[3];
			double *M_inv_sqrt;

			doublecomplex **DM_all;

			void car2dir(); // to convert basis from cartisian coordinate into factional.
			void real2rec();
			void GaussJordan(int, double *);

			void help();
			void ShowVersion();
			};
			#endif

lammps/tools/phonon/dynmat.h
e6ac7757a374lammm-devel

dynmat.h
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