forked from lijiext/lammps
67 lines
1.1 KiB
C
67 lines
1.1 KiB
C
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#ifndef DYNMAT_H
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#define DYNMAT_H
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "memory.h"
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#include "interpolate.h"
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extern "C"{
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#include "f2c.h"
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#include "clapack.h"
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}
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using namespace std;
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class DynMat {
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public:
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DynMat(int, char**);
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~DynMat();
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int nx, ny, nz, nucell;
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int sysdim, fftdim;
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double eml2f;
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char *funit;
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void getDMq(double *);
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void getDMq(double *, double *);
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void writeDMq(double *);
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void writeDMq(double *, const double, FILE *fp);
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int geteigen(double *, int);
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void reset_interp_method();
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doublecomplex **DM_q;
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int flag_latinfo;
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double Tmeasure, basevec[9], ibasevec[9];
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double **basis;
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int *attyp;
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private:
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int flag_skip, flag_reset_gamma;
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Interpolate *interpolate;
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Memory *memory;
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int npt, fftdim2;
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int nasr;
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void EnforceASR();
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char *binfile, *dmfile;
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double boltz, q[3];
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double *M_inv_sqrt;
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doublecomplex **DM_all;
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void car2dir(int); // to convert basis from cartisian coordinate into factional.
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void real2rec();
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void GaussJordan(int, double *);
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void help();
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void ShowVersion();
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};
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#endif
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