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updates for thermo energy output

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This commit is contained in:
snikolo
2021-04-13 09:43:28 -06:00
parent 455bb933c8
commit 107d112265
2 changed files with 32 additions and 4 deletions
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29
src/SPIN/fix_langevin_spin.cpp
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@ -35,6 +35,8 @@
#include "random_mars.h"
#include "respa.h"
#include "update.h"
#include "compute.h"
#include "group.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -51,6 +53,14 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
alpha_t = utils::numeric(FLERR,arg[4],false,lmp);
seed = utils::inumeric(FLERR,arg[5],false,lmp);
dynamic_group_allow = 1;
scalar_flag = 1;
global_freq = 1;
extscalar = 1;
ecouple_flag = 1;
nevery = 1;
tallyflag = 1;
if (alpha_t < 0.0) {
error->all(FLERR,"Illegal langevin/spin command");
} else if (alpha_t == 0.0) {
@ -143,7 +153,7 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
/* ---------------------------------------------------------------------- */
void FixLangevinSpin::add_temperature(double fmi[3])
void FixLangevinSpin::add_temperature(int i, double spi[3], double fmi[3])
{
// double rx = sigma*(2.0*random->uniform() - 1.0);
// double ry = sigma*(2.0*random->uniform() - 1.0);
@ -151,7 +161,9 @@ void FixLangevinSpin::add_temperature(double fmi[3])
double rx = sigma*random->gaussian();
double ry = sigma*random->gaussian();
double rz = sigma*random->gaussian();
double hbar = force->hplanck/MY_2PI;
energyS += 0.25*hbar*(rx*spi[0]+ry*spi[1]+rz*spi[2])*update->dt;
// adding the random field
fmi[0] += rx;
@ -172,6 +184,19 @@ void FixLangevinSpin::compute_single_langevin(int i, double spi[3], double fmi[3
int *mask = atom->mask;
if (mask[i] & groupbit) {
if (tdamp_flag) add_tdamping(spi,fmi);
if (temp_flag) add_temperature(fmi);
if (temp_flag) add_temperature(i,spi,fmi);
}
}
/* ---------------------------------------------------------------------- */
double FixLangevinSpin::compute_scalar()
{
if (!tallyflag) return 0.0;
double energy_all;
MPI_Allreduce(&energyS,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
return -energy_all;
}
/* ---------------------------------------------------------------------- */

7
src/SPIN/fix_langevin_spin.h
View File

@ -34,8 +34,9 @@ class FixLangevinSpin : public Fix {
void init();
void setup(int);
void add_tdamping(double *, double *); // add transverse damping
void add_temperature(double *); // add temperature
void add_temperature(int, double *, double *);
void compute_single_langevin(int, double *, double *);
virtual double compute_scalar();
protected:
double alpha_t; // transverse mag. damping
@ -43,7 +44,9 @@ class FixLangevinSpin : public Fix {
double temp; // spin bath temperature
double D,sigma; // bath intensity var.
double gil_factor; // gilbert's prefactor
double energyS;
int nlocal_max;
int tallyflag;
char *id_temp;
class Compute *temperature;