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ElectronChargeDensity.cpp
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Created
Mon, Jun 3, 04:32
Size
3 KB
Mime Type
text/x-c
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Wed, Jun 5, 04:32 (2 d)
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blob
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18054155
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rLAMMPS lammps
ElectronChargeDensity.cpp
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#include "ElectronChargeDensity.h"
#include "ATC_Error.h"
#include <iostream>
#include <vector>
using
ATC_Utility
::
command_line
;
using
ATC_Utility
::
str2dbl
;
using
ATC_Utility
::
str2int
;
using
std
::
fstream
;
using
std
::
map
;
using
std
::
string
;
using
std
::
vector
;
namespace
ATC
{
ElectronChargeDensityInterpolation
::
ElectronChargeDensityInterpolation
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronChargeDensity
(),
n_
()
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
int
npts
=
0
;
double
coef
=
1.
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
else
if
(
line
[
0
]
==
"scale"
)
coef
=
str2dbl
(
line
[
1
]);
else
if
(
line
[
0
]
==
"number_of_points"
)
{
npts
=
str2int
(
line
[
1
]);
n_
.
initialize
(
npts
,
fileId
,
coef
);
}
}
}
ElectronChargeDensityLinear
::
ElectronChargeDensityLinear
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronChargeDensity
()
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
double
value
=
str2dbl
(
line
[
1
]);
if
(
line
[
0
]
==
"coefficient"
)
{
C_
=
value
;
parameters
[
"coefficient"
]
=
C_
;
}
}
}
ElectronChargeDensityExponential
::
ElectronChargeDensityExponential
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronChargeDensity
(),
intrinsicConcentration_
(
0
),
intrinsicEnergy_
(
0
),
referenceTemperature_
(
0
)
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
double
value
=
str2dbl
(
line
[
1
]);
if
(
line
[
0
]
==
"intrinsic_concentration"
)
{
intrinsicConcentration_
=
value
;
parameters
[
"intrinsic_concentration"
]
=
intrinsicConcentration_
;
}
else
if
(
line
[
0
]
==
"intrinsic_energy"
)
{
intrinsicEnergy_
=
value
;
parameters
[
"intrinsic_energy"
]
=
intrinsicEnergy_
;
}
else
if
(
line
[
0
]
==
"reference_temperature"
)
{
referenceTemperature_
=
value
;
parameters
[
"reference_temperature"
]
=
referenceTemperature_
;
}
else
{
throw
ATC_Error
(
"unrecognized material function "
+
line
[
0
]);
}
}
}
ElectronChargeDensityFermiDirac
::
ElectronChargeDensityFermiDirac
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronChargeDensity
(),
Ef_
(
0
),
referenceTemperature_
(
0
),
Ed_
(
0
),
Nd_
(
0
),
Eb_
(
0
),
hasReferenceTemperature_
(
false
),
donorIonization_
(
false
)
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
double
value
=
str2dbl
(
line
[
1
]);
if
(
line
[
0
]
==
"fermi_energy"
)
{
Ef_
=
value
;
parameters
[
"fermi_energy"
]
=
Ef_
;
}
else
if
(
line
[
0
]
==
"reference_temperature"
)
{
hasReferenceTemperature_
=
true
;
referenceTemperature_
=
value
;
parameters
[
"reference_temperature"
]
=
referenceTemperature_
;
}
else
if
(
line
[
0
]
==
"band_edge"
)
{
Eb_
=
value
;
parameters
[
"band_edge_potential"
]
=
Eb_
;
}
else
if
(
line
[
0
]
==
"donor_ionization_energy"
)
{
donorIonization_
=
true
;
Ed_
=
value
;
parameters
[
"donor_ionization_energy"
]
=
Ed_
;
}
else
if
(
line
[
0
]
==
"donor_concentration"
)
{
donorIonization_
=
true
;
Nd_
=
value
;
parameters
[
"donor_concentration"
]
=
Nd_
;
}
else
{
throw
ATC_Error
(
"unrecognized material function "
+
line
[
0
]);
}
}
}
}
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