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dynmat.h
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Created
Sat, Jul 13, 18:25
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1 KB
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text/x-c++
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Mon, Jul 15, 18:25 (2 d)
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blob
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18950369
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rLAMMPS lammps
dynmat.h
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#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
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