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fix_ttm_mod.h
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Created
Thu, Oct 3, 23:16
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2 KB
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text/x-c
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Sat, Oct 5, 23:16 (1 d, 21 h)
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blob
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rLAMMPS lammps
fix_ttm_mod.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
ttm
/
mod
,
FixTTMMod
)
#else
#ifndef LMP_FIX_TTM_MOD_H
#define LMP_FIX_TTM_MOD_H
#include "fix.h"
namespace
LAMMPS_NS
{
struct
el_heat_capacity_thermal_conductivity
{
double
el_heat_capacity
;
double
el_thermal_conductivity
;
};
class
FixTTMMod
:
public
Fix
{
public:
FixTTMMod
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixTTMMod
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
post_force_setup
(
int
);
void
post_force_respa_setup
(
int
,
int
,
int
);
void
end_of_step
();
void
reset_dt
();
void
write_restart
(
FILE
*
);
void
restart
(
char
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
double
memory_usage
();
void
grow_arrays
(
int
);
double
compute_vector
(
int
);
private:
int
me
;
int
nfileevery
;
int
nlevels_respa
;
int
seed
;
class
RanMars
*
random
;
FILE
*
fp
;
int
nxnodes
,
nynodes
,
nznodes
,
total_nnodes
;
int
***
nsum
;
int
***
nsum_all
,
***
T_initial_set
;
double
*
gfactor1
,
*
gfactor2
,
*
ratio
;
double
**
flangevin
;
double
***
T_electron
,
***
T_electron_old
,
***
T_electron_first
;
double
***
sum_vsq
,
***
sum_mass_vsq
;
double
***
sum_vsq_all
,
***
sum_mass_vsq_all
;
double
***
net_energy_transfer
,
***
net_energy_transfer_all
;
double
gamma_p
,
gamma_s
,
v_0
,
v_0_sq
;
int
skin_layer
,
surface_l
,
surface_r
,
t_surface_l
,
t_surface_r
;
int
movsur
;
double
esheat_0
,
esheat_1
,
esheat_2
,
esheat_3
,
esheat_4
,
C_limit
,
electronic_density
;
double
el_th_diff
,
T_damp
;
double
intensity
,
width
,
duration
,
surface_double
;
double
mult_factor
,
ttm_dt
;
double
pres_factor
,
free_path
,
ionic_density
;
double
electron_temperature_min
;
el_heat_capacity_thermal_conductivity
el_properties
(
double
);
double
el_sp_heat_integral
(
double
);
void
read_initial_electron_temperatures
(
FILE
*
);
};
}
#endif
#endif
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