diff --git a/src/fix_ttm.cpp b/src/fix_ttm.cpp
new file mode 100644
index 0000000000..7e44d56821
--- /dev/null
+++ b/src/fix_ttm.cpp
@@ -0,0 +1,474 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "math.h"
+#include "string.h"
+#include "stdlib.h"
+#include "fix_ttm.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "domain.h"
+#include "region.h"
+#include "respa.h"
+#include "comm.h"
+#include "random_mars.h"
+#include "memory.h"
+#include "error.h"
+
+#define MAX(A,B) ((A) > (B)) ? (A) : (B)
+
+#define MAXLINE 1024
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
+ Fix(lmp, narg, arg)
+{
+ if (narg < 15) error->all("Illegal fix TTM command");
+
+ int seed = atoi(arg[3]);
+ electronic_specific_heat = atof(arg[4]);
+ electronic_density = atof(arg[5]);
+ electronic_thermal_conductivity = atof(arg[6]);
+ gamma_p = atof(arg[7]);
+ gamma_s = atof(arg[8]);
+ v_0 = atof(arg[9]);
+ nxnodes = atoi(arg[10]);
+ nynodes = atoi(arg[11]);
+ nznodes = atoi(arg[12]);
+
+ fpr = fopen(arg[13],"r");
+ if (fpr == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open file %s",arg[13]);
+ error->one(str);
+ }
+
+ nfileevery = atoi(arg[14]);
+
+ if (nfileevery) {
+ if (narg != 16) error->all("Illegal fix ttm command");
+ MPI_Comm_rank(world,&me);
+ if (me == 0) {
+ fp = fopen(arg[15],"w");
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open fix ttm file %s",arg[15]);
+ error->one(str);
+ }
+ }
+ }
+
+ if (seed <= 0) error->all("Fix TTM seed must be >= 0");
+ if (electronic_specific_heat <= 0.0) error->all("Fix TTM electronic_specific_heat must be > 0.0");
+ if (electronic_density <= 0.0) error->all("Fix TTM electronic_density must be > 0.0");
+ if (electronic_thermal_conductivity < 0.0) error->all("Fix TTM electronic_thermal_conductivity must be >= 0.0");
+ if (gamma_p <= 0.0) error->all("Fix TTM gamma_p must be > 0.0");
+ if (gamma_s < 0.0) error->all("Fix TTM gamma_s must be >= 0.0");
+ if (v_0 < 0.0) error->all("Fix TTM v_0 must be >= 0.0");
+ v_0_sq = v_0*v_0;
+ if ((nxnodes <= 0) or (nynodes <= 0) or (nznodes <= 0)) error->all("Fix TTM nnodes must be > 0");
+
+ nsum = nsum_prime = nsum_all = nsum_prime_all = T_initial_set = NULL;
+ sum_vsq = sum_vsq_prime = sum_mass_vsq = sum_mass_vsq_prime = sum_vsq_all = sum_vsq_prime_all = NULL;
+ sum_mass_vsq_all = sum_mass_vsq_prime_all = T_electron_old = T_electron = T_a = T_a_prime = g_s = g_p = NULL;
+
+ // initialize Marsaglia RNG with processor-unique seed
+
+ random = new RanMars(lmp,seed + comm->me);
+
+ // allocate per-type arrays for force prefactors
+
+ gfactor1 = new double[atom->ntypes+1];
+ gfactor2 = new double[atom->ntypes+1];
+
+ total_nnodes = nxnodes*nynodes*nznodes;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTTM::~FixTTM()
+{
+ if (nfileevery && me == 0) fclose(fp);
+
+ delete random;
+ delete [] gfactor1;
+ delete [] gfactor2;
+
+ memory->destroy_3d_int_array(nsum);
+ memory->destroy_3d_int_array(nsum_prime);
+ memory->destroy_3d_int_array(nsum_all);
+ memory->destroy_3d_int_array(nsum_prime_all);
+ memory->destroy_3d_int_array(T_initial_set);
+ memory->destroy_3d_double_array(sum_vsq);
+ memory->destroy_3d_double_array(sum_vsq_prime);
+ memory->destroy_3d_double_array(sum_mass_vsq);
+ memory->destroy_3d_double_array(sum_mass_vsq_prime);
+ memory->destroy_3d_double_array(sum_vsq_all);
+ memory->destroy_3d_double_array(sum_vsq_prime_all);
+ memory->destroy_3d_double_array(sum_mass_vsq_all);
+ memory->destroy_3d_double_array(sum_mass_vsq_prime_all);
+ memory->destroy_3d_double_array(T_electron_old);
+ memory->destroy_3d_double_array(T_electron);
+ memory->destroy_3d_double_array(T_a);
+ memory->destroy_3d_double_array(T_a_prime);
+ memory->destroy_3d_double_array(g_s);
+ memory->destroy_3d_double_array(g_p);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTTM::setmask()
+{
+ int mask = 0;
+ mask |= POST_FORCE;
+ mask |= POST_FORCE_RESPA;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::init()
+{
+ if (atom->mass == NULL)
+ error->all("Cannot use fix TTM without per-type mass defined");
+
+ // set force prefactors
+
+ for (int i = 1; i <= atom->ntypes; i++) {
+ gfactor1[i] = - gamma_p / force->ftm2v;
+ gfactor2[i] = sqrt(24.0*force->boltz*gamma_p/update->dt/force->mvv2e) / force->ftm2v;
+ }
+
+ if (strcmp(update->integrate_style,"respa") == 0)
+ nlevels_respa = ((Respa *) update->integrate)->nlevels;
+
+ // allocate memory for 3d vectors
+ nsum = memory->create_3d_int_array(nxnodes,nynodes,nznodes,"TTM:nsum");
+ nsum_prime = memory->create_3d_int_array(nxnodes,nynodes,nznodes,"TTM:nsum_prime");
+ nsum_all = memory->create_3d_int_array(nxnodes,nynodes,nznodes,"TTM:nsum_all");
+ nsum_prime_all = memory->create_3d_int_array(nxnodes,nynodes,nznodes,"TTM:nsum_prime_all");
+ T_initial_set = memory->create_3d_int_array(nxnodes,nynodes,nznodes,"TTM:T_initial_set");
+ sum_vsq = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_vsq");
+ sum_vsq_prime = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_vsq_prime");
+ sum_mass_vsq = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_mass_vsq");
+ sum_mass_vsq_prime = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_mass_vsq_prime");
+ sum_vsq_all = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_vsq_all");
+ sum_vsq_prime_all = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_vsq_prime_all");
+ sum_mass_vsq_all = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_mass_vsq_all");
+ sum_mass_vsq_prime_all = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:sum_mass_vsq_prime_all");
+ T_electron_old = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:T_electron_old");
+ T_electron = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:T_electron");
+ T_a = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:T_a");
+ T_a_prime = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:T_a_prime");
+ g_s = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:g_s");
+ g_p = memory->create_3d_double_array(nxnodes,nynodes,nznodes,"TTM:g_p");
+
+ // set initial electron temperatures from user-supplied file
+
+ if (me == 0) read_initial_electron_temperatures();
+ MPI_Bcast(&T_electron[0][0][0],total_nnodes,MPI_DOUBLE,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ read in initial electron temperatures from a user-specified file
+ only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixTTM::read_initial_electron_temperatures()
+{
+ char line[MAXLINE];
+
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ T_initial_set[ixnode][iynode][iznode] = 0;
+ }
+ }
+ }
+
+ // read initial electron temperature values from file
+
+ int ixnode,iynode,iznode;
+ double T_tmp;
+ while (1) {
+ if (fgets(line,MAXLINE,fpr) == NULL) break;
+ sscanf(line,"%d %d %d %lg",&ixnode,&iynode,&iznode,&T_tmp);
+ if (T_tmp < 0.0) error->all("Fix TTM electron temperatures must be > 0.0");
+ T_electron[ixnode][iynode][iznode] = T_tmp;
+ T_initial_set[ixnode][iynode][iznode] = 1;
+ }
+
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ if (T_initial_set[ixnode][iynode][iznode] == 0)
+ error->all("All initial temperatures have not been set in the TTM fix.");
+ }
+ }
+ }
+
+ // close file
+
+ fclose(fpr);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::setup(int vflag)
+{
+ if (strcmp(update->integrate_style,"verlet") == 0)
+ post_force(vflag);
+ else {
+ ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
+ post_force_respa(vflag,nlevels_respa-1,0);
+ ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::post_force(int vflag)
+{
+ update_electron_temperatures();
+
+ double **x = atom->x;
+ double **v = atom->v;
+ double **f = atom->f;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ double gamma1,gamma2;
+
+ // apply damping and thermostat to all atoms in fix group
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+
+ double xscale = (x[i][0] - domain->boxlo[0])/domain->xprd;
+ double yscale = (x[i][1] - domain->boxlo[1])/domain->yprd;
+ double zscale = (x[i][2] - domain->boxlo[2])/domain->zprd;
+ int ixnode = static_cast<int>(xscale*nxnodes);
+ int iynode = static_cast<int>(yscale*nynodes);
+ int iznode = static_cast<int>(zscale*nznodes);
+ while (ixnode > nxnodes-1) ixnode -= nxnodes;
+ while (iynode > nynodes-1) iynode -= nynodes;
+ while (iznode > nznodes-1) iznode -= nznodes;
+ while (ixnode < 0) ixnode += nxnodes;
+ while (iynode < 0) iynode += nynodes;
+ while (iznode < 0) iznode += nznodes;
+
+ double tsqrt = sqrt(T_electron[ixnode][iynode][iznode]);
+
+ gamma1 = gfactor1[type[i]];
+ double vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
+ if (vsq > v_0_sq) gamma1 *= (gamma_p + gamma_s)/gamma_p;
+ gamma2 = gfactor2[type[i]] * tsqrt;
+
+ f[i][0] += gamma1*v[i][0] + gamma2*(random->uniform()-0.5);
+ f[i][1] += gamma1*v[i][1] + gamma2*(random->uniform()-0.5);
+ f[i][2] += gamma1*v[i][2] + gamma2*(random->uniform()-0.5);
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::post_force_respa(int vflag, int ilevel, int iloop)
+{
+ if (ilevel == nlevels_respa-1) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::reset_dt()
+{
+ for (int i = 1; i <= atom->ntypes; i++) {
+ gfactor2[i] = sqrt(24.0*force->boltz*gamma_p/update->dt/force->mvv2e) / force->ftm2v;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTTM::update_electron_temperatures()
+{
+ double **x = atom->x;
+ double **v = atom->v;
+ int *type = atom->type;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ // compute atomic Ta, and Ta' (for high v atoms) for each node
+
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ nsum[ixnode][iynode][iznode] = 0;
+ nsum_prime[ixnode][iynode][iznode] = 0;
+ nsum_all[ixnode][iynode][iznode] = 0;
+ nsum_prime_all[ixnode][iynode][iznode] = 0;
+ sum_vsq[ixnode][iynode][iznode] = 0.0;
+ sum_vsq_prime[ixnode][iynode][iznode] = 0.0;
+ sum_mass_vsq[ixnode][iynode][iznode] = 0.0;
+ sum_mass_vsq_prime[ixnode][iynode][iznode] = 0.0;
+ sum_vsq_all[ixnode][iynode][iznode] = 0.0;
+ sum_vsq_prime_all[ixnode][iynode][iznode] = 0.0;
+ sum_mass_vsq_all[ixnode][iynode][iznode] = 0.0;
+ sum_mass_vsq_prime_all[ixnode][iynode][iznode] = 0.0;
+ }
+ }
+ }
+
+ for (int i = 0; i < nlocal; i++) {
+ if (mask[i] & groupbit) {
+ double mass = atom->mass[type[i]];
+ double xscale = (x[i][0] - domain->boxlo[0])/domain->xprd;
+ double yscale = (x[i][1] - domain->boxlo[1])/domain->yprd;
+ double zscale = (x[i][2] - domain->boxlo[2])/domain->zprd;
+ int ixnode = static_cast<int>(xscale*nxnodes);
+ int iynode = static_cast<int>(yscale*nynodes);
+ int iznode = static_cast<int>(zscale*nznodes);
+ while (ixnode > nxnodes-1) ixnode -= nxnodes;
+ while (iynode > nynodes-1) iynode -= nynodes;
+ while (iznode > nznodes-1) iznode -= nznodes;
+ while (ixnode < 0) ixnode += nxnodes;
+ while (iynode < 0) iynode += nynodes;
+ while (iznode < 0) iznode += nznodes;
+ double vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
+ nsum[ixnode][iynode][iznode] += 1;
+ sum_vsq[ixnode][iynode][iznode] += vsq;
+ sum_mass_vsq[ixnode][iynode][iznode] += mass*vsq;
+ if (vsq > v_0_sq) {
+ nsum_prime[ixnode][iynode][iznode] += 1;
+ sum_vsq_prime[ixnode][iynode][iznode] += vsq;
+ sum_mass_vsq_prime[ixnode][iynode][iznode] += mass*vsq;
+ }
+ }
+ }
+
+ double dx = domain->xprd/nxnodes;
+ double dy = domain->yprd/nynodes;
+ double dz = domain->zprd/nznodes;
+ double del_vol = dx*dy*dz;
+
+ MPI_Allreduce(&nsum[0][0][0],&nsum_all[0][0][0],total_nnodes,MPI_INT,MPI_SUM,world);
+ MPI_Allreduce(&nsum_prime[0][0][0],&nsum_prime_all[0][0][0],total_nnodes,MPI_INT,MPI_SUM,world);
+ MPI_Allreduce(&sum_vsq[0][0][0],&sum_vsq_all[0][0][0],total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&sum_vsq_prime[0][0][0],&sum_vsq_prime_all[0][0][0],total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&sum_mass_vsq[0][0][0],&sum_mass_vsq_all[0][0][0],total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+ MPI_Allreduce(&sum_mass_vsq_prime[0][0][0],&sum_mass_vsq_prime_all[0][0][0],total_nnodes,MPI_DOUBLE,MPI_SUM,world);
+
+ double max_g_p = 0.0;
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ if (nsum_all[ixnode][iynode][iznode] > 0) {
+ T_a[ixnode][iynode][iznode] = sum_mass_vsq_all[ixnode][iynode][iznode]/
+ (3*force->boltz*nsum_all[ixnode][iynode][iznode]/force->mvv2e);
+ double g_p_tmp = gamma_p*sum_vsq_all[ixnode][iynode][iznode]/
+ T_a[ixnode][iynode][iznode]/del_vol;
+ max_g_p = MAX(max_g_p,g_p_tmp);
+ g_p[ixnode][iynode][iznode] = g_p_tmp;
+ } else {
+ T_a[ixnode][iynode][iznode] = 0;
+ g_p[ixnode][iynode][iznode] = 0;
+ }
+ if (nsum_prime_all[ixnode][iynode][iznode] > 0) {
+ T_a_prime[ixnode][iynode][iznode] = sum_mass_vsq_prime_all[ixnode][iynode][iznode]/
+ (3*force->boltz*nsum_prime_all[ixnode][iynode][iznode]/force->mvv2e);
+ g_s[ixnode][iynode][iznode] = gamma_s*sum_vsq_prime_all[ixnode][iynode][iznode]/
+ T_a_prime[ixnode][iynode][iznode]/del_vol;
+ } else {
+ T_a_prime[ixnode][iynode][iznode] = 0;
+ g_s[ixnode][iynode][iznode] = 0;
+ }
+ }
+ }
+ }
+
+ // figure out how many inner steps (thermal solves) are required this MD timestep in order to maintain a stable explicit solve
+ int num_inner_timesteps = 1;
+ double inner_dt = update->dt;
+ double stability_criterion = 1.0 - 2.0*inner_dt/(electronic_specific_heat*electronic_density)*
+ (electronic_thermal_conductivity*(1/dx/dx + 1/dy/dy + 1/dz/dz) + 0.5*max_g_p);
+ if (stability_criterion < 0.0) {
+ inner_dt = 0.5*(electronic_specific_heat*electronic_density)/(electronic_thermal_conductivity*(1/dx/dx + 1/dy/dy + 1/dz/dz) + 0.5*max_g_p);
+ num_inner_timesteps = static_cast<int>(update->dt/inner_dt) + 1;
+ inner_dt = update->dt/double(num_inner_timesteps);
+ if (num_inner_timesteps > 1e6) error->warning("In the TTM fix, trying to do more than a million inner timesteps!");
+ }
+
+ for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps; ith_inner_timestep++) {
+
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ T_electron_old[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode];
+ }
+ }
+ }
+
+ // compute new electron T profile
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ int right_xnode = ixnode + 1;
+ int right_ynode = iynode + 1;
+ int right_znode = iznode + 1;
+ if (right_xnode == nxnodes) right_xnode = 0;
+ if (right_ynode == nynodes) right_ynode = 0;
+ if (right_znode == nznodes) right_znode = 0;
+ int left_xnode = ixnode - 1;
+ int left_ynode = iynode - 1;
+ int left_znode = iznode - 1;
+ if (left_xnode == -1) left_xnode = nxnodes - 1;
+ if (left_ynode == -1) left_ynode = nynodes - 1;
+ if (left_znode == -1) left_znode = nznodes - 1;
+ T_electron[ixnode][iynode][iznode] = T_electron_old[ixnode][iynode][iznode] +
+ inner_dt/(electronic_specific_heat*electronic_density)*(electronic_thermal_conductivity*
+ ((T_electron_old[right_xnode][iynode][iznode] + T_electron_old[left_xnode][iynode][iznode] - 2*T_electron_old[ixnode][iynode][iznode])/dx/dx +
+ (T_electron_old[ixnode][right_ynode][iznode] + T_electron_old[ixnode][left_ynode][iznode] - 2*T_electron_old[ixnode][iynode][iznode])/dy/dy +
+ (T_electron_old[ixnode][iynode][right_znode] + T_electron_old[ixnode][iynode][left_znode] - 2*T_electron_old[ixnode][iynode][iznode])/dz/dz) +
+ g_p[ixnode][iynode][iznode]*(T_a[ixnode][iynode][iznode] - T_electron_old[ixnode][iynode][iznode]) +
+ g_s[ixnode][iynode][iznode]*T_a_prime[ixnode][iynode][iznode]);
+ }
+ }
+ }
+ }
+
+ if (!(update->ntimestep % nfileevery) && (me == 0)) {
+ fprintf(fp,"%d ",update->ntimestep);
+ // print nodal temperatures for current timestep
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ fprintf(fp,"%f ",T_a[ixnode][iynode][iznode]);
+ }
+ }
+ }
+ fprintf(fp,"\t");
+ for (int ixnode = 0; ixnode < nxnodes; ixnode++) {
+ for (int iynode = 0; iynode < nynodes; iynode++) {
+ for (int iznode = 0; iznode < nznodes; iznode++) {
+ fprintf(fp,"%f ",T_electron[ixnode][iynode][iznode]);
+ }
+ }
+ }
+ fprintf(fp,"\n");
+ }
+}
diff --git a/src/fix_ttm.h b/src/fix_ttm.h
new file mode 100644
index 0000000000..ecdd503793
--- /dev/null
+++ b/src/fix_ttm.h
@@ -0,0 +1,53 @@
+/* ----------------------------------------------------------------------
+ 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.
+------------------------------------------------------------------------- */
+
+#ifndef FIX_TTM_H
+#define FIX_TTM_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTTM : public Fix {
+ public:
+ FixTTM(class LAMMPS *, int, char **);
+ ~FixTTM();
+ int setmask();
+ void init();
+ void read_initial_electron_temperatures();
+ void setup(int);
+ void post_force(int);
+ void post_force_respa(int, int, int);
+ void reset_dt();
+ void update_electron_temperatures();
+
+ private:
+ int me;
+ int nfileevery;
+ int nlevels_respa;
+ class RanMars *random;
+ FILE *fp, *fpr;
+ int nxnodes,nynodes,nznodes,total_nnodes;
+ int ***nsum, ***nsum_prime, ***nsum_all, ***nsum_prime_all, ***T_initial_set;
+ double *gfactor1,*gfactor2,*ratio;
+ double ***T_electron, ***T_a, ***T_a_prime, ***g_p, ***g_s;
+ double ***sum_vsq, ***sum_vsq_prime, ***sum_mass_vsq, ***sum_mass_vsq_prime;
+ double ***sum_vsq_all, ***sum_vsq_prime_all, ***sum_mass_vsq_all, ***sum_mass_vsq_prime_all;
+ double ***T_electron_old;
+ double electronic_specific_heat,electronic_density,electronic_thermal_conductivity;
+ double gamma_p,gamma_s,v_0,v_0_sq;
+};
+
+}
+
+#endif
diff --git a/src/style.h b/src/style.h
index c6bc3fecbb..8cd3a0ffcc 100644
--- a/src/style.h
+++ b/src/style.h
@@ -194,6 +194,7 @@ DumpStyle(xyz,DumpXYZ)
#include "fix_temp_rescale.h"
#include "fix_thermal_conductivity.h"
#include "fix_tmd.h"
+#include "fix_ttm.h"
#include "fix_viscosity.h"
#include "fix_viscous.h"
#include "fix_wall_lj126.h"
@@ -255,6 +256,7 @@ FixStyle(temp/berendsen,FixTempBerendsen)
FixStyle(temp/rescale,FixTempRescale)
FixStyle(thermal/conductivity,FixThermalConductivity)
FixStyle(tmd,FixTMD)
+FixStyle(ttm,FixTTM)
FixStyle(viscosity,FixViscosity)
FixStyle(viscous,FixViscous)
FixStyle(wall/lj126,FixWallLJ126)