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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2728 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2009-04-06 18:23:41 +00:00
parent 9a491edd03
commit 0d895e0844
1 changed files with 26 additions and 26 deletions
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52
src/fix_ttm.cpp
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@ -97,6 +97,32 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
gfactor2 = new double[atom->ntypes+1];
total_nnodes = nxnodes*nynodes*nznodes;
// 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);
}
/* ---------------------------------------------------------------------- */
@ -156,32 +182,6 @@ void FixTTM::init()
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);
}
/* ----------------------------------------------------------------------