forked from lijiext/lammps
Commit Julien 09/06/17
- units of J1_mag and J1_mech - correct of pack and unpack in atom_vec_spin - add conditions in fix_integration_spin
This commit is contained in:
julient31
parent
87993368f9
commit
d144ab0164
|
|
@ -63,6 +63,7 @@ pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co
|
|||
#pair_style pair/spin 4.0
|
||||
#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
|
||||
pair_coeff * * pair/spin exchange 4.0 0.0446928 0.003496 1.4885
|
||||
#pair_coeff * * pair/spin exchange 4.0 0.0 0.003496 1.4885
|
||||
#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME)
|
||||
#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0
|
||||
#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0
|
||||
|
|
@ -76,8 +77,8 @@ neigh_modify every 1 check no delay 0
|
|||
|
||||
#Magnetic field fix
|
||||
#Type | Intensity (T or eV) | Direction
|
||||
fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0
|
||||
fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0
|
||||
|
||||
|
|
@ -85,7 +86,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0
|
|||
#Temp | Alpha_trans | Alpha_long | Seed
|
||||
#fix 2 all langevin/spin 0.0 0.1 0.0 21
|
||||
#fix 2 all langevin/spin 1.0 0.1 0.0 21
|
||||
fix 2 all langevin/spin 0.0 0.0 0.0 21
|
||||
fix 2 all langevin/spin 0.1 0.01 0.0 21
|
||||
|
||||
#Magnetic integration fix
|
||||
fix 3 all integration/spin mpi
|
||||
|
|
@ -95,6 +96,14 @@ fix 3 all integration/spin mpi
|
|||
compute mag all compute/spin
|
||||
fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g
|
||||
|
||||
#compute mechanical energy
|
||||
compute mech all pe
|
||||
fix outmech all ave/time 1 1 10 c_mech file mech_Co_nodamp.dat format %20.16g
|
||||
|
||||
#compute kinetic energy
|
||||
compute kinetic all ke
|
||||
fix outke all ave/time 1 1 10 c_kinetic file kinetic_Co_nodamp.dat format %20.16g
|
||||
|
||||
#Setting the timestep for the simulation (in ps)
|
||||
timestep 0.0001
|
||||
|
||||
|
|
@ -106,6 +115,6 @@ timestep 0.0001
|
|||
dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz
|
||||
|
||||
#Running the simulations for N timesteps
|
||||
run 100000
|
||||
run 50000
|
||||
#run 1
|
||||
|
||||
|
|
|
|||
15
in.cobalt
15
in.cobalt
|
|
@ -59,7 +59,8 @@ set group all spin 1.72 1.0 0.0 0.0
|
|||
#Magnetic exchange interaction coefficient for bulk fcc Cobalt
|
||||
pair_style pair/spin 4.0
|
||||
#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
|
||||
pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
|
||||
#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
|
||||
pair_coeff * * exchange 4.0 0.0 0.003496 1.4885
|
||||
#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME)
|
||||
#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0
|
||||
#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0
|
||||
|
|
@ -72,19 +73,19 @@ neigh_modify every 1 check no delay 0
|
|||
|
||||
#Magnetic field fix
|
||||
#Type | Intensity (T or eV) | Direction
|
||||
fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0
|
||||
#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0
|
||||
fix 1 all force/spin anisotropy 0.00 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0
|
||||
#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0
|
||||
|
||||
#Fix Langevin spins (merging damping and temperature)
|
||||
#Temp | Alpha_trans | Alpha_long | Seed
|
||||
#fix 2 all langevin/spin 0.0 0.1 0.0 21
|
||||
fix 2 all langevin/spin 1.0 0.1 0.0 21
|
||||
fix 2 all langevin/spin 0.0 0.0 0.0 21
|
||||
#fix 2 all langevin/spin 0.0 0.0 0.0 21
|
||||
|
||||
#Magnetic integration fix
|
||||
fix 3 all nve/spin mpi
|
||||
fix 3 all integration/spin mpi
|
||||
|
||||
#compute real time, total magnetization, magnetic energy, and spin temperature
|
||||
#Iteration | Time | Mx | My | Mz | |M| | Em | Tm
|
||||
|
|
@ -102,6 +103,6 @@ timestep 0.0001
|
|||
dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz
|
||||
|
||||
#Running the simulations for N timesteps
|
||||
run 20
|
||||
#run 1
|
||||
#run 10000
|
||||
run 1
|
||||
|
||||
|
|
|
|||
|
|
@ -9,6 +9,12 @@
|
|||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ------------------------------------------------------------------------
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <math.h>
|
||||
|
|
@ -30,16 +36,16 @@ using namespace LAMMPS_NS;
|
|||
AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
|
||||
{
|
||||
molecular = 0;
|
||||
mass_type = 1; //check why
|
||||
mass_type = 1; // check why
|
||||
|
||||
comm_x_only = 0;
|
||||
comm_f_only = 1;
|
||||
comm_f_only = 0;
|
||||
|
||||
size_forward = 7;
|
||||
size_reverse = 6;
|
||||
size_border = 11;
|
||||
size_velocity = 3;
|
||||
size_data_atom = 9; //to check later
|
||||
size_data_atom = 10; // to check later
|
||||
size_data_vel = 4;
|
||||
xcol_data = 4;
|
||||
|
||||
|
|
@ -67,10 +73,11 @@ void AtomVecSpin::grow(int n)
|
|||
type = memory->grow(atom->type,nmax,"atom:type");
|
||||
mask = memory->grow(atom->mask,nmax,"atom:mask");
|
||||
image = memory->grow(atom->image,nmax,"atom:image");
|
||||
// allocating mech. quantities
|
||||
x = memory->grow(atom->x,nmax,3,"atom:x");
|
||||
v = memory->grow(atom->v,nmax,3,"atom:v");
|
||||
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
|
||||
//Allocating mag. quantities
|
||||
// allocating mag. quantities
|
||||
mumag = memory->grow(atom->mumag,nmax,"atom:mumag");
|
||||
sp = memory->grow(atom->sp,nmax,4,"atom:sp");
|
||||
fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm");
|
||||
|
|
@ -330,6 +337,7 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf)
|
|||
buf[m++] = fm[i][1];
|
||||
buf[m++] = fm[i][2];
|
||||
}
|
||||
|
||||
return m;
|
||||
}
|
||||
|
||||
|
|
@ -934,9 +942,9 @@ bigint AtomVecSpin::memory_usage()
|
|||
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
|
||||
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
|
||||
|
||||
if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3);
|
||||
if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax);
|
||||
if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4);
|
||||
if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3);
|
||||
|
||||
return bytes;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -58,7 +58,7 @@ class AtomVecSpin : public AtomVec {
|
|||
int write_data_hybrid(FILE *, double *);
|
||||
bigint memory_usage();
|
||||
|
||||
//Test force clear
|
||||
// clear mag. and mech. forces
|
||||
void force_clear(int, size_t);
|
||||
|
||||
|
||||
|
|
@ -66,8 +66,8 @@ class AtomVecSpin : public AtomVec {
|
|||
tagint *tag;
|
||||
int *type,*mask;
|
||||
imageint *image;
|
||||
double **x,**v,**f; //MD quantities: position, velocity and force
|
||||
double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force
|
||||
double **x,**v,**f; // lattice quantities
|
||||
double *mumag,**sp, **fm; // spin quantities
|
||||
|
||||
};
|
||||
|
||||
|
|
|
|||
|
|
@ -11,6 +11,11 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ------------------------------------------------------------------------
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <mpi.h>
|
||||
#include <string.h>
|
||||
#include "atom.h"
|
||||
|
|
@ -86,9 +91,9 @@ void ComputeSpin::compute_vector()
|
|||
double tx,ty,tz;
|
||||
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
|
||||
// compute total magnetization and magnetic energy
|
||||
// compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000
|
||||
// compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000)
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
if (atom->mumag_flag && atom->sp_flag) {
|
||||
|
|
@ -108,7 +113,7 @@ void ComputeSpin::compute_vector()
|
|||
}
|
||||
else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)");
|
||||
}
|
||||
|
||||
|
||||
MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world);
|
||||
MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
|
|
|||
|
|
@ -11,6 +11,11 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ------------------------------------------------------------------------
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <math.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
|
@ -41,7 +46,7 @@ enum{CONSTANT,EQUAL};
|
|||
FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
|
||||
{
|
||||
|
||||
if (narg < 7) error->all(FLERR,"Illegal fix spin command");
|
||||
if (narg < 7) error->all(FLERR,"Illegal force/spin command");
|
||||
// 7 arguments for a force/spin fix command:
|
||||
//(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates)
|
||||
|
||||
|
|
@ -65,7 +70,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a
|
|||
zeeman_flag = aniso_flag = 0;
|
||||
|
||||
if (strcmp(arg[3],"zeeman") == 0) {
|
||||
if (narg != 8) error->all(FLERR,"Illegal fix zeeman command");
|
||||
if (narg != 8) error->all(FLERR,"Illegal force/spin command");
|
||||
style = ZEEMAN;
|
||||
zeeman_flag = 1;
|
||||
H_field = force->numeric(FLERR,arg[4]);
|
||||
|
|
@ -74,14 +79,14 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a
|
|||
Hz = force->numeric(FLERR,arg[7]);
|
||||
magfieldstyle = CONSTANT;
|
||||
} else if (strcmp(arg[3],"anisotropy") == 0) {
|
||||
if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command");
|
||||
if (narg != 8) error->all(FLERR,"Illegal force/spin command");
|
||||
style = ANISOTROPY;
|
||||
aniso_flag = 1;
|
||||
Ka = force->numeric(FLERR,arg[4]);
|
||||
Kax = force->numeric(FLERR,arg[5]);
|
||||
Kay = force->numeric(FLERR,arg[6]);
|
||||
Kaz = force->numeric(FLERR,arg[7]);
|
||||
} else error->all(FLERR,"Illegal fix force/spin command");
|
||||
} else error->all(FLERR,"Illegal force/spin command");
|
||||
|
||||
degree2rad = MY_PI/180.0;
|
||||
time_origin = update->ntimestep;
|
||||
|
|
@ -115,12 +120,12 @@ int FixForceSpin::setmask()
|
|||
|
||||
void FixForceSpin::init()
|
||||
{
|
||||
const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz)
|
||||
const double mub = 5.78901e-5; //in eV/T
|
||||
const double gyro = mub/hbar; //in rad.THz/T
|
||||
const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
|
||||
const double mub = 5.78901e-5; // in eV/T
|
||||
const double gyro = mub/hbar; // in rad.THz/T
|
||||
|
||||
H_field *= gyro; //in rad.THz
|
||||
Ka /= hbar; //in rad.THz
|
||||
H_field *= gyro; // in rad.THz
|
||||
Ka /= hbar; // in rad.THz
|
||||
|
||||
if (strstr(update->integrate_style,"respa")) {
|
||||
ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
|
||||
|
|
@ -131,15 +136,15 @@ void FixForceSpin::init()
|
|||
if (magstr) {
|
||||
magvar = input->variable->find(magstr);
|
||||
if (magvar < 0)
|
||||
error->all(FLERR,"Variable name for fix magnetic field does not exist");
|
||||
error->all(FLERR,"Illegal force/spin command");
|
||||
if (!input->variable->equalstyle(magvar))
|
||||
error->all(FLERR,"Variable for fix magnetic field is invalid style");
|
||||
error->all(FLERR,"Illegal force/spin command");
|
||||
}
|
||||
|
||||
varflag = CONSTANT;
|
||||
if (magfieldstyle != CONSTANT) varflag = EQUAL;
|
||||
|
||||
// set magnetic field components once and for all
|
||||
// set magnetic field components
|
||||
if (varflag == CONSTANT) set_magneticforce();
|
||||
|
||||
memory->create(spi,3,"forcespin:spi");
|
||||
|
|
@ -168,26 +173,23 @@ void FixForceSpin::post_force(int vflag)
|
|||
if (varflag != CONSTANT) {
|
||||
modify->clearstep_compute();
|
||||
modify->addstep_compute(update->ntimestep + 1);
|
||||
set_magneticforce(); //Update value of the mag. field if time-dependent
|
||||
set_magneticforce(); // update mag. field if time-dep.
|
||||
}
|
||||
|
||||
// double **x = atom->x;
|
||||
double **sp = atom->sp;
|
||||
double *mumag = atom->mumag;
|
||||
double **fm = atom->fm;
|
||||
const int nlocal = atom->nlocal;
|
||||
double scalar;
|
||||
|
||||
|
||||
eflag = 0;
|
||||
emag = 0.0;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
fmi[0] = fmi[1] = fmi[2] = 0.0;
|
||||
//if (style == ZEEMAN) {
|
||||
if (zeeman_flag) {
|
||||
compute_zeeman(i,fmi);
|
||||
}
|
||||
//if (style == ANISOTROPY) {
|
||||
if (aniso_flag) {
|
||||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
|
|
@ -197,7 +199,9 @@ void FixForceSpin::post_force(int vflag)
|
|||
fm[i][0] += fmi[0];
|
||||
fm[i][1] += fmi[1];
|
||||
fm[i][2] += fmi[2];
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -226,7 +230,6 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop)
|
|||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
//No acceleration for magnetic EOM, only a "magnetic force"
|
||||
void FixForceSpin::set_magneticforce()
|
||||
{
|
||||
if (style == ZEEMAN) {
|
||||
|
|
|
|||
|
|
@ -42,9 +42,9 @@ class FixForceSpin : public Fix {
|
|||
void compute_anisotropy(int, double *, double *);
|
||||
|
||||
protected:
|
||||
int style;
|
||||
int style; // style of the magnetic force
|
||||
|
||||
double xmag, ymag, zmag; //Magnetic force
|
||||
double xmag, ymag, zmag; // temp. force variables
|
||||
double degree2rad;
|
||||
int ilevel_respa;
|
||||
int time_origin;
|
||||
|
|
@ -56,13 +56,16 @@ class FixForceSpin : public Fix {
|
|||
int magvar;
|
||||
char *magstr;
|
||||
|
||||
double H_field; //Zeeman field intensity and direction
|
||||
// zeeman field intensity and direction
|
||||
double H_field;
|
||||
double Hx, Hy, Hz;
|
||||
|
||||
double Ka; //Magnetic anisotropy intensity and direction
|
||||
// magnetic anisotropy intensity and direction
|
||||
double Ka;
|
||||
double Kax, Kay, Kaz;
|
||||
|
||||
double *spi, *fmi; //Temp var. in compute
|
||||
// temp. spin variables
|
||||
double *spi, *fmi;
|
||||
|
||||
void set_magneticforce();
|
||||
|
||||
|
|
@ -75,18 +78,10 @@ class FixForceSpin : public Fix {
|
|||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
E: Illegal force/spin command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Variable name for fix force/spin does not exist
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Variable for fix force/spin is invalid style
|
||||
|
||||
Only equal-style variables can be used.
|
||||
|
||||
*/
|
||||
|
|
|
|||
|
|
@ -11,6 +11,11 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ------------------------------------------------------------------------
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <math.h>
|
||||
#include <stdio.h>
|
||||
#include <string.h>
|
||||
|
|
@ -45,7 +50,7 @@ enum{NONE,SPIN};
|
|||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixNVE(lmp, narg, arg)
|
||||
Fix(lmp, narg, arg)
|
||||
{
|
||||
|
||||
if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command");
|
||||
|
|
@ -68,9 +73,11 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) :
|
|||
// error checks
|
||||
if (extra == SPIN && !atom->mumag_flag)
|
||||
error->all(FLERR,"Fix integration/spin requires spin attribute mumag");
|
||||
|
||||
magpair_flag = 0;
|
||||
exch_flag = dmi_flag = me_flag = 0;
|
||||
magforce_flag = 0;
|
||||
zeeman_flag = aniso_flag = 0;
|
||||
maglangevin_flag = 0;
|
||||
tdamp_flag = temp_flag = 0;
|
||||
|
||||
lockpairspin = NULL;
|
||||
|
|
@ -96,11 +103,25 @@ FixIntegrationSpin::~FixIntegrationSpin(){
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
int FixIntegrationSpin::setmask()
|
||||
{
|
||||
int mask = 0;
|
||||
mask |= INITIAL_INTEGRATE;
|
||||
mask |= FINAL_INTEGRATE;
|
||||
return mask;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixIntegrationSpin::init()
|
||||
{
|
||||
FixNVE::init();
|
||||
//FixNVE::init();
|
||||
|
||||
// set timesteps
|
||||
dtv = update->dt;
|
||||
dtf = 0.5 * update->dt * force->ftm2v;
|
||||
dts = update->dt;
|
||||
|
||||
memory->create(xi,3,"integrations:xi");
|
||||
memory->create(sec,3,"integrations:sec");
|
||||
memory->create(rsec,3,"integrations:rsec");
|
||||
|
|
@ -113,6 +134,7 @@ void FixIntegrationSpin::init()
|
|||
|
||||
|
||||
if (strstr(force->pair_style,"pair/spin")) {
|
||||
magpair_flag = 1;
|
||||
lockpairspin = (PairSpin *) force->pair;
|
||||
} else if (strstr(force->pair_style,"hybrid/overlay")) {
|
||||
PairHybrid *lockhybrid = (PairHybrid *) force->pair;
|
||||
|
|
@ -120,35 +142,48 @@ void FixIntegrationSpin::init()
|
|||
int ipair;
|
||||
for (ipair = 0; ipair < nhybrid_styles; ipair++) {
|
||||
if (strstr(lockhybrid->keywords[ipair],"pair/spin")) {
|
||||
magpair_flag = 1;
|
||||
lockpairspin = (PairSpin *) lockhybrid->styles[ipair];
|
||||
}
|
||||
}
|
||||
} else error->all(FLERR,"Illegal fix integration/spin command");
|
||||
|
||||
// check errors, and handle simple hybrid (not overlay)
|
||||
// check errors, and handle simple hybrid (not overlay), and no pair/spin interaction
|
||||
|
||||
int iforce;
|
||||
for (iforce = 0; iforce < modify->nfix; iforce++)
|
||||
if (strstr(modify->fix[iforce]->style,"force/spin")) break;
|
||||
lockforcespin = (FixForceSpin *) modify->fix[iforce];
|
||||
for (iforce = 0; iforce < modify->nfix; iforce++) {
|
||||
if (strstr(modify->fix[iforce]->style,"force/spin")) {
|
||||
magforce_flag = 1;
|
||||
lockforcespin = (FixForceSpin *) modify->fix[iforce];
|
||||
}
|
||||
}
|
||||
|
||||
for (iforce = 0; iforce < modify->nfix; iforce++)
|
||||
if (strstr(modify->fix[iforce]->style,"langevin/spin")) break;
|
||||
locklangevinspin = (FixLangevinSpin *) modify->fix[iforce];
|
||||
for (iforce = 0; iforce < modify->nfix; iforce++) {
|
||||
if (strstr(modify->fix[iforce]->style,"langevin/spin")) {
|
||||
maglangevin_flag = 1;
|
||||
locklangevinspin = (FixLangevinSpin *) modify->fix[iforce];
|
||||
}
|
||||
}
|
||||
|
||||
// set flags for the different magnetic interactions
|
||||
if (lockpairspin->exch_flag == 1) exch_flag = 1;
|
||||
if (lockpairspin->dmi_flag == 1) dmi_flag = 1;
|
||||
if (lockpairspin->me_flag == 1) me_flag = 1;
|
||||
// set flags for the different magnetic interactionsi
|
||||
if (magpair_flag) {
|
||||
if (lockpairspin->exch_flag == 1) exch_flag = 1;
|
||||
if (lockpairspin->dmi_flag == 1) dmi_flag = 1;
|
||||
if (lockpairspin->me_flag == 1) me_flag = 1;
|
||||
}
|
||||
|
||||
if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1;
|
||||
if (lockforcespin->aniso_flag == 1) aniso_flag = 1;
|
||||
if (magforce_flag) {
|
||||
if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1;
|
||||
if (lockforcespin->aniso_flag == 1) aniso_flag = 1;
|
||||
}
|
||||
|
||||
if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1;
|
||||
if (locklangevinspin->temp_flag == 1) temp_flag = 1;
|
||||
if (maglangevin_flag) {
|
||||
if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1;
|
||||
if (locklangevinspin->temp_flag == 1) temp_flag = 1;
|
||||
}
|
||||
|
||||
// perform the sectoring if mpi integration
|
||||
if (mpi_flag == 1) sectoring();
|
||||
if (mpi_flag) sectoring();
|
||||
|
||||
}
|
||||
|
||||
|
|
@ -171,11 +206,15 @@ void FixIntegrationSpin::initial_integrate(int vflag)
|
|||
int *type = atom->type;
|
||||
int *mask = atom->mask;
|
||||
|
||||
printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
|
||||
|
||||
// compute and add magneto-mech. force
|
||||
if (exch_flag) {
|
||||
lockpairspin->compute_magnetomech(0,vflag);
|
||||
if (magpair_flag == 1) {
|
||||
if (exch_flag) lockpairspin->compute_magnetomech(0,vflag);
|
||||
}
|
||||
|
||||
printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
|
||||
|
||||
// update half v all particles
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if (mask[i] & groupbit) {
|
||||
|
|
@ -263,7 +302,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
|
|||
const int newton_pair = force->newton_pair;
|
||||
|
||||
// add test here
|
||||
if (exch_flag == 1 || dmi_flag == 1 || me_flag == 1 ) {
|
||||
if (magpair_flag) {
|
||||
inum = lockpairspin->list->inum;
|
||||
ilist = lockpairspin->list->ilist;
|
||||
numneigh = lockpairspin->list->numneigh;
|
||||
|
|
@ -286,9 +325,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
|
|||
// force computation for spin i
|
||||
i = ilist[ii];
|
||||
|
||||
// clear atom i
|
||||
fm[i][0] = fm[i][1] = fm[i][2] = 0.0;
|
||||
|
||||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
|
@ -316,50 +352,54 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii)
|
|||
itype = type[ii];
|
||||
jtype = type[j];
|
||||
|
||||
if (exch_flag) {
|
||||
cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]);
|
||||
if (rsq <= cut_ex_2) {
|
||||
lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
if (dmi_flag) {
|
||||
cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]);
|
||||
if (rsq <= cut_dmi_2) {
|
||||
lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
if (me_flag) {
|
||||
cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]);
|
||||
if (rsq <= cut_me_2) {
|
||||
lockpairspin->compute_me(i,j,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
// post force
|
||||
if (zeeman_flag) {
|
||||
lockforcespin->compute_zeeman(i,fmi);
|
||||
}
|
||||
|
||||
if (aniso_flag) {
|
||||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
lockforcespin->compute_anisotropy(i,spi,fmi);
|
||||
}
|
||||
|
||||
if (tdamp_flag) {
|
||||
locklangevinspin->add_tdamping(spi,fmi);
|
||||
}
|
||||
|
||||
if (temp_flag) {
|
||||
locklangevinspin->add_temperature(fmi);
|
||||
if (magpair_flag) { // mag. pair inter.
|
||||
double temp_cut;
|
||||
if (exch_flag) { // exchange
|
||||
temp_cut = lockpairspin->cut_spin_exchange[itype][jtype];
|
||||
cut_ex_2 = temp_cut*temp_cut;
|
||||
if (rsq <= cut_ex_2) {
|
||||
lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
if (dmi_flag) { // dmi
|
||||
temp_cut = lockpairspin->cut_spin_dmi[itype][jtype];
|
||||
cut_dmi_2 = temp_cut*temp_cut;
|
||||
if (rsq <= cut_dmi_2) {
|
||||
lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
if (me_flag) { // me
|
||||
temp_cut = lockpairspin->cut_spin_me[itype][jtype];
|
||||
cut_me_2 = temp_cut*temp_cut;
|
||||
if (rsq <= cut_me_2) {
|
||||
lockpairspin->compute_me(i,j,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// replace the magnetic force by its new value
|
||||
|
||||
if (magforce_flag) { // mag. forces
|
||||
if (zeeman_flag) { // zeeman
|
||||
lockforcespin->compute_zeeman(i,fmi);
|
||||
}
|
||||
if (aniso_flag) { // aniso
|
||||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
lockforcespin->compute_anisotropy(i,spi,fmi);
|
||||
}
|
||||
}
|
||||
|
||||
if (maglangevin_flag) { // mag. langevin
|
||||
if (tdamp_flag) { // trans. damping
|
||||
locklangevinspin->add_tdamping(spi,fmi);
|
||||
}
|
||||
if (temp_flag) { // temp.
|
||||
locklangevinspin->add_temperature(fmi);
|
||||
}
|
||||
}
|
||||
|
||||
// replace the mag. force i by its new value
|
||||
fm[i][0] = fmi[0];
|
||||
fm[i][1] = fmi[1];
|
||||
fm[i][2] = fmi[2];
|
||||
|
|
@ -397,7 +437,7 @@ void FixIntegrationSpin::sectoring()
|
|||
nsectors = sec[0]*sec[1]*sec[2];
|
||||
|
||||
if (mpi_flag == 1 && nsectors != 8)
|
||||
error->all(FLERR,"System too small for sectoring operation");
|
||||
error->all(FLERR,"Illegal sectoring operation");
|
||||
|
||||
rsec[0] = rsx;
|
||||
rsec[1] = rsy;
|
||||
|
|
@ -406,17 +446,6 @@ void FixIntegrationSpin::sectoring()
|
|||
if (sec[1] == 2) rsec[1] = rsy/2.0;
|
||||
if (sec[2] == 2) rsec[2] = rsz/2.0;
|
||||
|
||||
/*
|
||||
if (2.0 * rv >= rsx && sec[0] >= 2)
|
||||
error->all(FLERR,"Illegal number of sectors");
|
||||
|
||||
if (2.0 * rv >= rsy && sec[1] >= 2)
|
||||
error->all(FLERR,"Illegal number of sectors");
|
||||
|
||||
if (2.0 * rv >= rsz && sec[2] >= 2)
|
||||
error->all(FLERR,"Illegal number of sectors");
|
||||
*/
|
||||
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
@ -501,9 +530,9 @@ void FixIntegrationSpin::final_integrate()
|
|||
int *type = atom->type;
|
||||
int *mask = atom->mask;
|
||||
|
||||
// compute and add exchange magneto-mech. force
|
||||
if (exch_flag) {
|
||||
lockpairspin->compute_magnetomech(0,0);
|
||||
// compute and add magneto-mech. force
|
||||
if (magpair_flag == 1) {
|
||||
if (exch_flag) lockpairspin->compute_magnetomech(0,0);
|
||||
}
|
||||
|
||||
// update half v for all particles
|
||||
|
|
|
|||
|
|
@ -17,43 +17,57 @@ FixStyle(integration/spin,FixIntegrationSpin)
|
|||
|
||||
#else
|
||||
|
||||
#ifndef LMP_FIX_NVE_SPIN_H
|
||||
#define LMP_FIX_NVE_SPIN_H
|
||||
#ifndef LMP_FIX_INTEGRATION_SPIN_H
|
||||
#define LMP_FIX_INTEGRATION_SPIN_H
|
||||
|
||||
#include "fix_nve.h"
|
||||
#include "fix.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixIntegrationSpin : public FixNVE {
|
||||
class FixIntegrationSpin : public Fix {
|
||||
|
||||
public:
|
||||
FixIntegrationSpin(class LAMMPS *, int, char **);
|
||||
virtual ~FixIntegrationSpin();
|
||||
int setmask();
|
||||
void init();
|
||||
virtual void initial_integrate(int);
|
||||
void AdvanceSingleSpin(int, double, double **, double **);
|
||||
virtual void final_integrate();
|
||||
void ComputeInteractionsSpin(int);
|
||||
|
||||
void sectoring();
|
||||
// compute and advance single spin
|
||||
void ComputeInteractionsSpin(int);
|
||||
void AdvanceSingleSpin(int, double, double **, double **);
|
||||
|
||||
// sectoring operations
|
||||
void sectoring();
|
||||
int coords2sector(double *);
|
||||
|
||||
protected:
|
||||
int extra, mpi_flag;
|
||||
double dts;
|
||||
|
||||
// vel., force, and spin timesteps
|
||||
double dtv,dtf,dts;
|
||||
|
||||
// mag. interaction flags
|
||||
int magpair_flag;
|
||||
int exch_flag, dmi_flag, me_flag;
|
||||
int magforce_flag;
|
||||
int zeeman_flag, aniso_flag;
|
||||
int maglangevin_flag;
|
||||
int tdamp_flag, temp_flag;
|
||||
|
||||
// pointers to mag. interaction classes
|
||||
class PairHybrid *lockhybrid;
|
||||
class PairSpin *lockpairspin;
|
||||
class FixForceSpin *lockforcespin;
|
||||
class FixLangevinSpin *locklangevinspin;
|
||||
|
||||
double *spi, *spj, *fmi, *fmj; //Temp var.
|
||||
// temporary variables
|
||||
double *xi;
|
||||
double *spi, *spj;
|
||||
double *fmi, *fmj;
|
||||
|
||||
// sectoring variables
|
||||
int nsectors;
|
||||
int *sec, *seci;
|
||||
double *rsec;
|
||||
|
|
@ -67,27 +81,19 @@ class FixIntegrationSpin : public FixNVE {
|
|||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
E: Illegal fix integration/spin command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Fix nve/sphere requires atom style sphere
|
||||
E: Fix integration/spin requires spin attribute mumag
|
||||
|
||||
Self-explanatory.
|
||||
An atom/spin style with this attribute is needed.
|
||||
|
||||
E: Fix nve/sphere update dipole requires atom attribute mu
|
||||
|
||||
An atom style with this attribute is needed.
|
||||
|
||||
E: Fix nve/sphere requires extended particles
|
||||
|
||||
This fix can only be used for particles of a finite size.
|
||||
|
||||
E: Fix nve/sphere dlm must be used with update dipole
|
||||
|
||||
The DLM algorithm can only be used in conjunction with update dipole.
|
||||
E: Illegal sectoring operation
|
||||
|
||||
The number of processes does not match the size of the system.
|
||||
See the documentation of the sectoring method.
|
||||
|
||||
*/
|
||||
|
|
|
|||
|
|
@ -12,8 +12,8 @@
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally
|
||||
Aidan Thompson (SNL) GJF formulation
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <mpi.h>
|
||||
|
|
@ -51,7 +51,7 @@ using namespace MathConst;
|
|||
FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
||||
Fix(lmp, narg, arg), id_temp(NULL), random(NULL)
|
||||
{
|
||||
if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command");
|
||||
if (narg != 7) error->all(FLERR,"Illegal langevin/spin command");
|
||||
|
||||
dynamic_group_allow = 1;
|
||||
scalar_flag = 1;
|
||||
|
|
@ -65,7 +65,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
|||
seed = force->inumeric(FLERR,arg[6]);
|
||||
|
||||
if (alpha_t < 0.0) {
|
||||
error->all(FLERR,"Illegal fix/langevin/spin command");
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
} else if (alpha_t == 0.0) {
|
||||
tdamp_flag = 0;
|
||||
} else {
|
||||
|
|
@ -73,7 +73,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
|||
}
|
||||
|
||||
if (alpha_l < 0.0) {
|
||||
error->all(FLERR,"Illegal fix/langevin/spin command");
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
} else if (alpha_l == 0.0) {
|
||||
ldamp_flag = 0;
|
||||
} else {
|
||||
|
|
@ -81,7 +81,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
|
|||
}
|
||||
|
||||
if (temp < 0.0) {
|
||||
error->all(FLERR,"Illegal fix/langevin/spin command");
|
||||
error->all(FLERR,"Illegal langevin/spin command");
|
||||
} else if (temp == 0.0) {
|
||||
temp_flag = 0;
|
||||
} else {
|
||||
|
|
@ -201,8 +201,9 @@ void FixLangevinSpin::add_tdamping(double *spi, double *fmi)
|
|||
double cpx = fmi[1]*spi[2] - fmi[2]*spi[1];
|
||||
double cpy = fmi[2]*spi[0] - fmi[0]*spi[2];
|
||||
double cpz = fmi[0]*spi[1] - fmi[1]*spi[0];
|
||||
|
||||
fmi[0] -= alpha_t*cpx;//Taking the damping value away
|
||||
|
||||
// taking away the transverse damping
|
||||
fmi[0] -= alpha_t*cpx;
|
||||
fmi[1] -= alpha_t*cpy;
|
||||
fmi[2] -= alpha_t*cpz;
|
||||
}
|
||||
|
|
@ -212,7 +213,8 @@ void FixLangevinSpin::add_temperature(double *fmi)
|
|||
{
|
||||
//#define GAUSSIAN_R
|
||||
#if defined GAUSSIAN_R
|
||||
double rx = sigma*random->gaussian();//Drawing random dist
|
||||
// drawing gausian random dist
|
||||
double rx = sigma*random->gaussian();
|
||||
double ry = sigma*random->gaussian();
|
||||
double rz = sigma*random->gaussian();
|
||||
#else
|
||||
|
|
@ -221,11 +223,13 @@ void FixLangevinSpin::add_temperature(double *fmi)
|
|||
double rz = sigma*(random->uniform() - 0.5);
|
||||
#endif
|
||||
|
||||
fmi[0] += rx;//Adding random field
|
||||
// adding the random field
|
||||
fmi[0] += rx;
|
||||
fmi[1] += ry;
|
||||
fmi[2] += rz;
|
||||
|
||||
fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor
|
||||
|
||||
// adding Gilbert's prefactor
|
||||
fmi[0] *= Gil_factor;
|
||||
fmi[1] *= Gil_factor;
|
||||
fmi[2] *= Gil_factor;
|
||||
|
||||
|
|
|
|||
|
|
@ -33,15 +33,19 @@ class FixLangevinSpin : public Fix {
|
|||
void setup(int);
|
||||
virtual void post_force(int);
|
||||
void post_force_respa(int, int, int);
|
||||
// add transverse damping and temperature
|
||||
void add_tdamping(double *, double *);
|
||||
void add_temperature(double *);
|
||||
// associated flags
|
||||
int tdamp_flag, ldamp_flag, temp_flag;
|
||||
|
||||
protected:
|
||||
double *spi, *fmi;
|
||||
double alpha_t, alpha_l; //Transverse and long. damping value
|
||||
double dts,temp,D,sigma;//timestep, temp, noise
|
||||
double Gil_factor;//Gilbert's prefactor
|
||||
// transverse and longitudinal damping coeff.
|
||||
double alpha_t, alpha_l;
|
||||
// timestep, temperature, noise intensity
|
||||
double dts,temp,D,sigma;
|
||||
double Gil_factor;
|
||||
|
||||
char *id_temp;
|
||||
class Compute *temperature;
|
||||
|
|
@ -60,7 +64,7 @@ class FixLangevinSpin : public Fix {
|
|||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
E: Illegal langevin/spin command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
|
|
|
|||
|
|
@ -11,6 +11,11 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ------------------------------------------------------------------------
|
||||
Contributing authors: Julien Tranchida (SNL)
|
||||
Aidan Thompson (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <math.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
|
|
@ -48,9 +53,10 @@ PairSpin::~PairSpin()
|
|||
memory->destroy(setflag);
|
||||
|
||||
memory->destroy(cut_spin_exchange);
|
||||
memory->destroy(J_1);
|
||||
memory->destroy(J_2);
|
||||
memory->destroy(J_2);
|
||||
memory->destroy(J1_mag);
|
||||
memory->destroy(J1_mech);
|
||||
memory->destroy(J2);
|
||||
memory->destroy(J3);
|
||||
|
||||
memory->destroy(cut_spin_dmi);
|
||||
memory->destroy(DM);
|
||||
|
|
@ -70,6 +76,7 @@ PairSpin::~PairSpin()
|
|||
memory->destroy(fj);
|
||||
memory->destroy(fmi);
|
||||
memory->destroy(fmj);
|
||||
memory->destroy(del);
|
||||
|
||||
memory->destroy(cutsq);
|
||||
}
|
||||
|
|
@ -85,7 +92,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag)
|
|||
double xtmp,ytmp,ztmp;
|
||||
double fix,fiy,fiz,fjx,fjy,fjz;
|
||||
double cut_ex_2,cut_dmi_2,cut_me_2;
|
||||
double rsq,rd,delx,dely,delz;
|
||||
double rsq,rd;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
evdwl = ecoul = 0.0;
|
||||
|
|
@ -119,21 +126,21 @@ void PairSpin::compute_magnetomech(int eflag, int vflag)
|
|||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
//Loop on Neighbors
|
||||
// loop on neighbors
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
spj[0] = sp[j][0];
|
||||
spj[1] = sp[j][1];
|
||||
spj[2] = sp[j][2];
|
||||
|
||||
fi[0] = fi[1] = fi[2] = 0.0;
|
||||
fj[0] = fj[1] = fj[2] = 0.0;
|
||||
|
||||
delx = xtmp - x[j][0];
|
||||
dely = ytmp - x[j][1];
|
||||
delz = ztmp - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance
|
||||
del[0] = del[1] = del[2] = 0.0;
|
||||
|
||||
del[0] = x[j][0] - xtmp;
|
||||
del[1] = x[j][1] - ytmp;
|
||||
del[2] = x[j][2] - ztmp;
|
||||
rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; //square or inter-atomic distance
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
|
||||
|
|
@ -141,7 +148,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag)
|
|||
if (exch_flag) {
|
||||
cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
|
||||
if (rsq <= cut_ex_2) {
|
||||
compute_exchange_mech(i,j,rsq,fi,fj,spi,spj);
|
||||
compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -204,7 +211,7 @@ void PairSpin::compute(int eflag, int vflag)
|
|||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
//Loop on Neighbors
|
||||
// loop on neighbors
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
|
|
@ -218,25 +225,27 @@ void PairSpin::compute(int eflag, int vflag)
|
|||
delx = xtmp - x[j][0];
|
||||
dely = ytmp - x[j][1];
|
||||
delz = ztmp - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance
|
||||
// square or inter-atomic distance
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
|
||||
//Exchange interaction
|
||||
// exchange interaction
|
||||
if (exch_flag) {
|
||||
cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
|
||||
if (rsq <= cut_ex_2) {
|
||||
compute_exchange(i,j,rsq,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
//DM interaction
|
||||
// dm interaction
|
||||
if (dmi_flag){
|
||||
cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
|
||||
if (rsq <= cut_dmi_2){
|
||||
compute_dmi(i,j,fmi,fmj,spi,spj);
|
||||
}
|
||||
}
|
||||
//ME interaction
|
||||
// me interaction
|
||||
if (me_flag){
|
||||
cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype];
|
||||
if (rsq <= cut_me_2){
|
||||
|
|
@ -249,12 +258,12 @@ void PairSpin::compute(int eflag, int vflag)
|
|||
fm[i][2] += fmi[2];
|
||||
|
||||
if (newton_pair || j < nlocal) {
|
||||
fm[j][0] += fmj[0];
|
||||
fm[j][1] += fmj[1];
|
||||
fm[j][2] += fmj[2];
|
||||
}
|
||||
fm[j][0] += fmj[0];
|
||||
fm[j][1] += fmj[1];
|
||||
fm[j][2] += fmj[2];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
|
@ -264,14 +273,13 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *
|
|||
{
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
//double dmix,dmiy,dmiz;
|
||||
double Jex, ra;
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
|
||||
ra = rsq/J_3[itype][jtype]/J_3[itype][jtype];
|
||||
Jex = 4.0*J_1[itype][jtype]*ra;
|
||||
Jex *= (1.0-J_2[itype][jtype]*ra);
|
||||
ra = rsq/J3[itype][jtype]/J3[itype][jtype];
|
||||
Jex = 4.0*J1_mag[itype][jtype]*ra;
|
||||
Jex *= (1.0-J2[itype][jtype]*ra);
|
||||
Jex *= exp(-ra);
|
||||
|
||||
fmi[0] += Jex*spj[0];
|
||||
|
|
@ -285,29 +293,29 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *
|
|||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj)
|
||||
void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *del, double *fi, double *fj, double *spi, double *spj)
|
||||
{
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
//double dmix,dmiy,dmiz;
|
||||
double Jex_mech, ra, rr;
|
||||
double Jex, Jex_mech, ra, rr;
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
|
||||
ra = rsq/J_3[itype][jtype]/J_3[itype][jtype];
|
||||
rr = sqrt(rsq)/J_3[itype][jtype]/J_3[itype][jtype];
|
||||
Jex_mech = 1.0-2.0*J_2[itype][jtype]*ra;
|
||||
Jex_mech -= ra*(1.0-J_2[itype][jtype]*ra);
|
||||
Jex_mech *= 8.0*J_1[itype][jtype]*rr*exp(-ra);
|
||||
Jex = J1_mech[itype][jtype];
|
||||
|
||||
ra = rsq/J3[itype][jtype]/J3[itype][jtype];
|
||||
rr = sqrt(rsq)/J3[itype][jtype]/J3[itype][jtype];
|
||||
|
||||
fi[0] += Jex_mech*spi[0]*spj[0];
|
||||
fi[1] += Jex_mech*spi[1]*spj[1];
|
||||
fi[2] += Jex_mech*spi[2]*spj[2];
|
||||
Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra);
|
||||
Jex_mech *= 8.0*Jex*rr*exp(-ra);
|
||||
Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]);
|
||||
|
||||
fi[0] += Jex_mech*del[0];
|
||||
fi[1] += Jex_mech*del[1];
|
||||
fi[2] += Jex_mech*del[2];
|
||||
|
||||
fj[0] += Jex_mech*spi[0]*spj[0];
|
||||
fj[1] += Jex_mech*spi[1]*spj[1];
|
||||
fj[2] += Jex_mech*spi[2]*spj[2];
|
||||
fj[0] -= Jex_mech*del[0];
|
||||
fj[1] -= Jex_mech*del[1];
|
||||
fj[2] -= Jex_mech*del[2];
|
||||
|
||||
}
|
||||
|
||||
|
|
@ -386,9 +394,10 @@ void PairSpin::allocate()
|
|||
setflag[i][j] = 0;
|
||||
|
||||
memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange");
|
||||
memory->create(J_1,n+1,n+1,"pair:J_1");
|
||||
memory->create(J_2,n+1,n+1,"pair:J_2");
|
||||
memory->create(J_3,n+1,n+1,"pair:J_3");
|
||||
memory->create(J1_mag,n+1,n+1,"pair:J1_mag");
|
||||
memory->create(J1_mech,n+1,n+1,"pair:J1_mech");
|
||||
memory->create(J2,n+1,n+1,"pair:J2");
|
||||
memory->create(J3,n+1,n+1,"pair:J3");
|
||||
|
||||
memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi");
|
||||
memory->create(DM,n+1,n+1,"pair:DM");
|
||||
|
|
@ -404,10 +413,11 @@ void PairSpin::allocate()
|
|||
|
||||
memory->create(spi,3,"pair:spi");
|
||||
memory->create(spj,3,"pair:spj");
|
||||
memory->create(fi,3,"pair:fmi");
|
||||
memory->create(fj,3,"pair:fmj");
|
||||
memory->create(fi,3,"pair:fi");
|
||||
memory->create(fj,3,"pair:fj");
|
||||
memory->create(fmi,3,"pair:fmi");
|
||||
memory->create(fmj,3,"pair:fmj");
|
||||
memory->create(del,3,"pair:del");
|
||||
|
||||
memory->create(cutsq,n+1,n+1,"pair:cutsq");
|
||||
|
||||
|
|
@ -461,17 +471,18 @@ void PairSpin::coeff(int narg, char **arg)
|
|||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
const double rij = force->numeric(FLERR,arg[3]);
|
||||
const double J1 = (force->numeric(FLERR,arg[4]))/hbar;
|
||||
const double J2 = force->numeric(FLERR,arg[5]);
|
||||
const double J3 = force->numeric(FLERR,arg[6]);
|
||||
const double j1 = (force->numeric(FLERR,arg[4]));
|
||||
const double j2 = force->numeric(FLERR,arg[5]);
|
||||
const double j3 = force->numeric(FLERR,arg[6]);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
for (int j = MAX(jlo,i); j <= jhi; j++) {
|
||||
cut_spin_exchange[i][j] = rij;
|
||||
J_1[i][j] = J1;
|
||||
J_2[i][j] = J2;
|
||||
J_3[i][j] = J3;
|
||||
J1_mag[i][j] = j1/hbar;
|
||||
J1_mech[i][j] = j1;
|
||||
J2[i][j] = j2;
|
||||
J3[i][j] = j3;
|
||||
setflag[i][j] = 1;
|
||||
count++;
|
||||
}
|
||||
|
|
@ -592,9 +603,10 @@ void PairSpin::write_restart(FILE *fp)
|
|||
fwrite(&setflag[i][j],sizeof(int),1,fp);
|
||||
if (setflag[i][j]) {
|
||||
if (exch_flag){
|
||||
fwrite(&J_1[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J_2[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J_3[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J1_mag[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J1_mech[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J2[i][j],sizeof(double),1,fp);
|
||||
fwrite(&J3[i][j],sizeof(double),1,fp);
|
||||
fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
if (dmi_flag) {
|
||||
|
|
@ -633,14 +645,16 @@ void PairSpin::read_restart(FILE *fp)
|
|||
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
|
||||
if (setflag[i][j]) {
|
||||
if (me == 0) {
|
||||
fread(&J_1[i][j],sizeof(double),1,fp);
|
||||
fread(&J_2[i][j],sizeof(double),1,fp);
|
||||
fread(&J_2[i][j],sizeof(double),1,fp);
|
||||
fread(&J1_mag[i][j],sizeof(double),1,fp);
|
||||
fread(&J1_mech[i][j],sizeof(double),1,fp);
|
||||
fread(&J2[i][j],sizeof(double),1,fp);
|
||||
fread(&J2[i][j],sizeof(double),1,fp);
|
||||
fread(&cut_spin_exchange[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -41,7 +41,7 @@ class PairSpin : public Pair {
|
|||
void read_restart_settings(FILE *);
|
||||
|
||||
void compute_exchange(int, int, double, double *, double *,double *, double *);
|
||||
void compute_exchange_mech(int, int, double, double *, double *,double *, double *);
|
||||
void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *);
|
||||
void compute_dmi(int, int, double *, double *, double *, double *);
|
||||
void compute_me(int, int, double *, double *, double *, double *);
|
||||
|
||||
|
|
@ -56,18 +56,19 @@ class PairSpin : public Pair {
|
|||
double **cut_spin_me; // cutoff distance me
|
||||
|
||||
protected:
|
||||
double **J_1, **J_2, **J_3; // exchange coeffs Jij
|
||||
// J1 in eV, J2 adim and J3 in Ang
|
||||
double **DM;
|
||||
double **v_dmx, **v_dmy, **v_dmz;// DMI coeffs
|
||||
// DM int. in eV, v direction
|
||||
double **J1_mag, **J1_mech; // exchange coeffs Jij
|
||||
double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang
|
||||
|
||||
double **ME; // ME in eV
|
||||
double **v_mex, **v_mey, **v_mez;// ME direction
|
||||
double **DM; // dmi coeff in eV
|
||||
double **v_dmx, **v_dmy, **v_dmz;// dmi direction
|
||||
|
||||
double *spi, *spj;
|
||||
double **ME; // me coeff in eV
|
||||
double **v_mex, **v_mey, **v_mez;// me direction
|
||||
|
||||
double *spi, *spj; // temp. spin vals. in compute
|
||||
double *fi, *fj; // temp. mech. forces in compute
|
||||
double *fmi, *fmj; // temp. mag. forces in compute
|
||||
double *del; // inter atomic distances
|
||||
|
||||
void allocate();
|
||||
};
|
||||
|
|
@ -79,7 +80,7 @@ class PairSpin : public Pair {
|
|||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Incorrect args in pair_style command
|
||||
E: Incorrect args in pair_spin command
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue