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dynmat.h
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Created
Wed, Sep 4, 16:26
Size
1 KB
Mime Type
text/x-c++
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Fri, Sep 6, 16:26 (2 d)
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blob
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Handle
20462791
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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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