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T_initial_set array is only required during reading of the mesh

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This commit is contained in:
Axel Kohlmeyer
2020-07-30 10:36:03 -04:00
parent 6a90a2affe
commit 4a28a708b9
4 changed files with 70 additions and 21 deletions
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16
src/MISC/fix_ttm.cpp
View File

@ -42,7 +42,7 @@ using namespace FixConst;
FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
random(NULL), fp(NULL), T_initial_set(NULL), nsum(NULL), nsum_all(NULL),
random(NULL), fp(NULL), nsum(NULL), nsum_all(NULL),
gfactor1(NULL), gfactor2(NULL), ratio(NULL), flangevin(NULL),
T_electron(NULL), T_electron_old(NULL), sum_vsq(NULL), sum_mass_vsq(NULL),
sum_vsq_all(NULL), sum_mass_vsq_all(NULL), net_energy_transfer(NULL),
@ -116,7 +116,6 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
memory->create(nsum,nxnodes,nynodes,nznodes,"ttm:nsum");
memory->create(nsum_all,nxnodes,nynodes,nznodes,"ttm:nsum_all");
memory->create(T_initial_set,nxnodes,nynodes,nznodes,"ttm:T_initial_set");
memory->create(sum_vsq,nxnodes,nynodes,nznodes,"ttm:sum_vsq");
memory->create(sum_mass_vsq,nxnodes,nynodes,nznodes,"ttm:sum_mass_vsq");
memory->create(sum_vsq_all,nxnodes,nynodes,nznodes,"ttm:sum_vsq_all");
@ -162,7 +161,6 @@ FixTTM::~FixTTM()
memory->destroy(nsum);
memory->destroy(nsum_all);
memory->destroy(T_initial_set);
memory->destroy(sum_vsq);
memory->destroy(sum_mass_vsq);
memory->destroy(sum_vsq_all);
@ -217,9 +215,9 @@ void FixTTM::init()
void FixTTM::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
if (utils::strmatch(update->integrate_style,"^verlet")) {
post_force_setup(vflag);
else {
} else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
post_force_respa_setup(vflag,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
@ -327,6 +325,8 @@ void FixTTM::reset_dt()
void FixTTM::read_initial_electron_temperatures(const char *filename)
{
int ***T_initial_set;
memory->create(T_initial_set,nxnodes,nynodes,nznodes,"ttm:T_initial_set");
memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(int));
std::string name = utils::get_potential_file_path(filename);
@ -371,6 +371,8 @@ void FixTTM::read_initial_electron_temperatures(const char *filename)
for (int iznode = 0; iznode < nznodes; iznode++)
if (T_initial_set[ixnode][iynode][iznode] == 0)
error->one(FLERR,"Initial temperatures not all set in fix ttm");
memory->destroy(T_initial_set);
}
/* ---------------------------------------------------------------------- */
@ -571,7 +573,7 @@ void FixTTM::grow_arrays(int ngrow)
}
/* ----------------------------------------------------------------------
return the energy of the electronic subsystem or the net_energy transfer
return the energy of the electronic subsystem or the net_energy transfer
between the subsystems
------------------------------------------------------------------------- */
@ -593,7 +595,7 @@ double FixTTM::compute_vector(int n)
electronic_density*del_vol;
transfer_energy +=
net_energy_transfer_all[ixnode][iynode][iznode]*update->dt;
}
}
if (n == 0) return e_energy;
if (n == 1) return transfer_energy;

1
src/MISC/fix_ttm.h
View File

@ -55,7 +55,6 @@ class FixTTM : public Fix {
FILE *fp;
int nxnodes,nynodes,nznodes;
bigint total_nnodes;
int ***T_initial_set;
int ***nsum, ***nsum_all;
double *gfactor1,*gfactor2,*ratio,**flangevin;
double ***T_electron,***T_electron_old;