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rLAMMPS lammps
pair_smtbq.h
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/* -*- c++ -*- ----------------------------------------------------------
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 PAIR_CLASS
PairStyle
(
smtbq
,
PairSMTBQ
)
#else
#ifndef LMP_PAIR_SMTBQ_H
#define LMP_PAIR_SMTBQ_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairSMTBQ
:
public
Pair
{
public:
PairSMTBQ
(
class
LAMMPS
*
);
virtual
~
PairSMTBQ
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
double
memory_usage
();
protected:
struct
Param
{
double
sto
,
n0
,
ne
,
chi
,
dj
;
double
R
,
dzeta
;
//Rayon slater
double
cutsq
;
double
qform
,
masse
;
// Charge formelle
char
*
nom
;
};
struct
Intparam
{
double
a
,
p
,
ksi
,
q
,
r0
,
dc1
,
dc2
;
double
abuck
,
rhobuck
,
neig_cut
,
aOO
,
bOO
,
r1OO
,
r2OO
;
char
*
typepot
,
*
mode
;
int
intsm
;
};
double
rmin
,
dr
,
ds
;
// table parameter
int
kmax
;
bigint
Qstep
;
// Frequency of charge resolution
double
precision
;
// acuracy of convergence
int
loopmax
;
// max of interation
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
char
*
QEqMode
;
// name of QEqMode
char
*
Bavard
;
// Verbose parameter
char
*
writepot
;
// write or not the electronegativity component
char
*
writeenerg
;
// write or not the energy component
char
*
QInitMode
;
// mode of initialization of charges
double
zlim1QEq
;
// z limit for QEq equilibration
double
zlim2QEq
;
// z limit for QEq equilibration
double
QOxInit
;
// Initial charge for oxygen atoms (if the charge is not specified)
int
*
map
;
// mapping from atom types to elements
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
int
maxintparam
;
// max # of interaction sets
int
maxintsm
;
// max # of interaction SM
double
r1Coord
,
r2Coord
;
Param
*
params
;
// parameter set for an I atom
Intparam
*
intparams
;
// parameter set for an I interaction
int
nmax
,
*
nQEqall
,
*
nQEqaall
,
*
nQEqcall
;
double
*
qf
,
*
q1
,
*
q2
,
Nevery
,
Neverypot
;
// Coulombian interaction
double
*
esm
,
**
fafb
,
**
dfafb
,
*
fafbOxOxSurf
,
*
dfafbOxOxSurf
,
*
fafbTiOxSurf
,
*
dfafbTiOxSurf
;
double
*
potqn
,
*
dpotqn
,
Vself
,
*
Zsm
,
*
coord
,
*
fafbOxOxBB
,
*
dfafbOxOxBB
,
*
fafbTiOxBB
,
*
dfafbTiOxBB
;
int
**
intype
,
**
coultype
;
int
*
NCo
;
double
coordOxBulk
,
coordOxSurf
,
ROxSurf
,
coordOxBB
,
ROxBB
;
// Covalent interaction
double
*
ecov
,
*
potmad
,
*
potself
,
*
potcov
,
*
chimet
;
double
**
tabsmb
,
**
dtabsmb
,
**
tabsmr
,
**
dtabsmr
,
*
sbcov
,
*
sbmet
;
double
ncov
;
// Neighbor Table
int
nteam
,
cluster
,
*
hybrid
;
int
*
nvsm
,
**
vsm
,
*
flag_QEq
;
// Parallelisation
int
me
,
nproc
;
double
*
tab_comm
;
// GAMMAS function
double
*
fct
;
// HERE its routines
// =====================================
void
allocate
();
virtual
void
read_file
(
char
*
);
void
tabsm
();
void
tabqeq
();
void
potqeq
(
int
,
int
,
double
,
double
,
double
,
double
&
,
int
,
double
&
);
void
pot_ES
(
int
,
int
,
double
,
double
&
);
void
pot_ES2
(
int
,
int
,
double
,
double
&
);
double
self
(
Param
*
,
double
);
double
qfo_self
(
Param
*
,
double
);
virtual
void
repulsive
(
Intparam
*
,
double
,
int
,
int
,
double
&
,
int
,
double
&
);
virtual
void
rep_OO
(
Intparam
*
,
double
,
double
&
,
int
,
double
&
);
virtual
void
Attr_OO
(
Intparam
*
,
double
,
double
&
,
int
,
double
&
);
virtual
void
attractive
(
Intparam
*
,
double
,
int
,
int
,
double
,
int
,
double
);
void
f_att
(
Intparam
*
,
int
,
int
,
double
,
double
&
)
;
void
pot_COV
(
Param
*
,
int
,
double
&
);
double
potmet
(
Intparam
*
,
double
,
int
,
double
,
int
,
double
);
double
fcoupure
(
double
,
double
,
double
);
double
fcoupured
(
double
,
double
,
double
);
double
fcoup2
(
double
,
double
,
double
);
double
Intfcoup2
(
double
,
double
,
double
);
double
Primfcoup2
(
double
,
double
,
double
);
void
groupBulkFromSlab_QEq
();
void
groupQEqAllParallel_QEq
();
void
groupQEqAll_QEq
();
void
groupSurface_QEq
();
void
QForce_charge
(
int
);
void
Charge
();
void
Init_charge
(
int
*
,
int
*
,
int
*
);
void
CheckEnergyVSForce
();
// ===========================================
// Communication pack
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
void
forward
(
double
*
);
void
reverse
(
double
*
);
void
forward_int
(
int
*
);
void
reverse_int
(
int
*
);
int
Tokenize
(
char
*
,
char
***
);
inline
double
vec3_dot
(
const
double
x
[
3
],
const
double
y
[
3
])
const
{
return
x
[
0
]
*
y
[
0
]
+
x
[
1
]
*
y
[
1
]
+
x
[
2
]
*
y
[
2
];
}
template
<
class
T
>
const
T
&
min
(
const
T
&
a
,
const
T
&
b
)
{
return
!
(
b
<
a
)
?
a
:
b
;
// or: return !comp(b,a)?a:b; for the comp version
}
// =============================================
// Gammas function
void
gammas
(
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
);
void
css
(
double
&
,
double
,
double
,
double
,
double
,
double
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
);
double
coeffs
(
int
,
int
,
int
);
double
binm
(
int
,
int
);
void
caintgs
(
double
,
int
,
double
*
);
void
cbintgs
(
double
,
int
,
double
*
);
// =====================================
// short range neighbor list
void
add_pages
(
int
howmany
=
1
);
// void Short_neigh();
int
maxpage
,
pgsize
,
oneatom
,
**
pages
;
double
cutmin
;
};
}
#endif
#endif
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