forked from lijiext/lammps
37 lines
635 B
C++
37 lines
635 B
C++
#ifndef FFTW3
|
|
#define PHONOPY_H
|
|
#endif
|
|
#ifndef PHONOPY_H
|
|
#define PHONOPY_H
|
|
|
|
#include "stdio.h"
|
|
#include "stdlib.h"
|
|
#include "string.h"
|
|
#include "memory.h"
|
|
#include "qnodes.h"
|
|
#include "dynmat.h"
|
|
#include "global.h"
|
|
|
|
class Phonopy {
|
|
public:
|
|
Phonopy(DynMat *);
|
|
~Phonopy();
|
|
|
|
private:
|
|
Memory *memory;
|
|
char str[MAXLINE];
|
|
int npt, fftdim2; // local variables
|
|
int nx, ny, nz, nucell; // local variables
|
|
int sysdim, fftdim; // local variables
|
|
double *mass;
|
|
|
|
doublecomplex **FC_all;
|
|
|
|
DynMat *dm;
|
|
void write(int);
|
|
void get_my_FC();
|
|
void phonopy();
|
|
int count_words(const char *line);
|
|
};
|
|
#endif
|