forked from lijiext/lammps
re-indent so that gcc no longer complains about inconsistent indentation
This commit is contained in:
Axel Kohlmeyer
parent
45602e58f9
commit
dec1d7b2dc
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@ -628,99 +628,99 @@ void FixTTMMod::end_of_step()
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T_electron[ixnode][iynode][iznode] =
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T_electron_first[ixnode][iynode][iznode];
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stability_criterion = 1.0 -
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2.0*inner_dt/el_specific_heat *
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stability_criterion = 1.0 -
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2.0*inner_dt/el_specific_heat *
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(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
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if (stability_criterion < 0.0) {
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inner_dt = 0.25*el_specific_heat /
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(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
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if (stability_criterion < 0.0) {
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inner_dt = 0.25*el_specific_heat /
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(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
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}
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num_inner_timesteps = static_cast<unsigned int>(update->dt/inner_dt) + 1;
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inner_dt = update->dt/double(num_inner_timesteps);
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if (num_inner_timesteps > 1000000)
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error->warning(FLERR,"Too many inner timesteps in fix ttm/mod",0);
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for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
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ith_inner_timestep++) {
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for (int ixnode = 0; ixnode < nxnodes; ixnode++)
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for (int iynode = 0; iynode < nynodes; iynode++)
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for (int iznode = 0; iznode < nznodes; iznode++)
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T_electron_old[ixnode][iynode][iznode] =
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T_electron[ixnode][iynode][iznode];
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// compute new electron T profile
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duration = duration + inner_dt;
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for (int ixnode = 0; ixnode < nxnodes; ixnode++)
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for (int iynode = 0; iynode < nynodes; iynode++)
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for (int iznode = 0; iznode < nznodes; iznode++) {
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int right_xnode = ixnode + 1;
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int right_ynode = iynode + 1;
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int right_znode = iznode + 1;
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if (right_xnode == nxnodes) right_xnode = 0;
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if (right_ynode == nynodes) right_ynode = 0;
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if (right_znode == nznodes) right_znode = 0;
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int left_xnode = ixnode - 1;
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int left_ynode = iynode - 1;
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int left_znode = iznode - 1;
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if (left_xnode == -1) left_xnode = nxnodes - 1;
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if (left_ynode == -1) left_ynode = nynodes - 1;
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if (left_znode == -1) left_znode = nznodes - 1;
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double skin_layer_d = double(skin_layer);
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double ixnode_d = double(ixnode);
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double surface_d = double(t_surface_l);
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mult_factor = 0.0;
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if (duration < width){
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if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
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}
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if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
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double cr_vac = 1;
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if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
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double cr_v_l_x = 1;
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if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
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double cr_v_r_x = 1;
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if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
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double cr_v_l_y = 1;
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if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
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double cr_v_r_y = 1;
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if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
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double cr_v_l_z = 1;
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if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
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double cr_v_r_z = 1;
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if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
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if (cr_vac != 0) {
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T_electron[ixnode][iynode][iznode] =
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T_electron_old[ixnode][iynode][iznode] +
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inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
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((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
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cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
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(cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
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cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
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(cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
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cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
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T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
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(mult_factor -
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net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
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}
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else T_electron[ixnode][iynode][iznode] =
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T_electron_old[ixnode][iynode][iznode];
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if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
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T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
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if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
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el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
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if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
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el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
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}
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num_inner_timesteps = static_cast<unsigned int>(update->dt/inner_dt) + 1;
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inner_dt = update->dt/double(num_inner_timesteps);
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if (num_inner_timesteps > 1000000)
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error->warning(FLERR,"Too many inner timesteps in fix ttm/mod",0);
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for (int ith_inner_timestep = 0; ith_inner_timestep < num_inner_timesteps;
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ith_inner_timestep++) {
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for (int ixnode = 0; ixnode < nxnodes; ixnode++)
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for (int iynode = 0; iynode < nynodes; iynode++)
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for (int iznode = 0; iznode < nznodes; iznode++)
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T_electron_old[ixnode][iynode][iznode] =
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T_electron[ixnode][iynode][iznode];
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// compute new electron T profile
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duration = duration + inner_dt;
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for (int ixnode = 0; ixnode < nxnodes; ixnode++)
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for (int iynode = 0; iynode < nynodes; iynode++)
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for (int iznode = 0; iznode < nznodes; iznode++) {
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int right_xnode = ixnode + 1;
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int right_ynode = iynode + 1;
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int right_znode = iznode + 1;
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if (right_xnode == nxnodes) right_xnode = 0;
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if (right_ynode == nynodes) right_ynode = 0;
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if (right_znode == nznodes) right_znode = 0;
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int left_xnode = ixnode - 1;
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int left_ynode = iynode - 1;
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int left_znode = iznode - 1;
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if (left_xnode == -1) left_xnode = nxnodes - 1;
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if (left_ynode == -1) left_ynode = nynodes - 1;
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if (left_znode == -1) left_znode = nznodes - 1;
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double skin_layer_d = double(skin_layer);
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double ixnode_d = double(ixnode);
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double surface_d = double(t_surface_l);
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mult_factor = 0.0;
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if (duration < width){
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if (ixnode >= t_surface_l) mult_factor = (intensity/(dx*skin_layer_d))*exp((-1.0)*(ixnode_d - surface_d)/skin_layer_d);
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}
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}
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stability_criterion = 1.0 -
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2.0*inner_dt/el_specific_heat *
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(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
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if (ixnode < t_surface_l) net_energy_transfer_all[ixnode][iynode][iznode] = 0.0;
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double cr_vac = 1;
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if (T_electron_old[ixnode][iynode][iznode] == 0) cr_vac = 0;
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double cr_v_l_x = 1;
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if (T_electron_old[left_xnode][iynode][iznode] == 0) cr_v_l_x = 0;
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double cr_v_r_x = 1;
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if (T_electron_old[right_xnode][iynode][iznode] == 0) cr_v_r_x = 0;
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double cr_v_l_y = 1;
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if (T_electron_old[ixnode][left_ynode][iznode] == 0) cr_v_l_y = 0;
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double cr_v_r_y = 1;
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if (T_electron_old[ixnode][right_ynode][iznode] == 0) cr_v_r_y = 0;
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double cr_v_l_z = 1;
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if (T_electron_old[ixnode][iynode][left_znode] == 0) cr_v_l_z = 0;
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double cr_v_r_z = 1;
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if (T_electron_old[ixnode][iynode][right_znode] == 0) cr_v_r_z = 0;
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if (cr_vac != 0) {
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T_electron[ixnode][iynode][iznode] =
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T_electron_old[ixnode][iynode][iznode] +
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inner_dt/el_properties(T_electron_old[ixnode][iynode][iznode]).el_heat_capacity *
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((cr_v_r_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[right_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[right_xnode][iynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dx -
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cr_v_l_x*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[left_xnode][iynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[left_xnode][iynode][iznode])/dx)/dx +
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(cr_v_r_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][right_ynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][right_ynode][iznode]-T_electron_old[ixnode][iynode][iznode])/dy -
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cr_v_l_y*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][left_ynode][iznode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][left_ynode][iznode])/dy)/dy +
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(cr_v_r_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][right_znode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][right_znode]-T_electron_old[ixnode][iynode][iznode])/dz -
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cr_v_l_z*el_properties(T_electron_old[ixnode][iynode][iznode]/2.0+T_electron_old[ixnode][iynode][left_znode]/2.0).el_thermal_conductivity*
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(T_electron_old[ixnode][iynode][iznode]-T_electron_old[ixnode][iynode][left_znode])/dz)/dz);
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T_electron[ixnode][iynode][iznode]+=inner_dt/el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity*
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(mult_factor -
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net_energy_transfer_all[ixnode][iynode][iznode]/del_vol);
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}
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else T_electron[ixnode][iynode][iznode] =
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T_electron_old[ixnode][iynode][iznode];
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if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
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T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
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} while (stability_criterion < 0.0);
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if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
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el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
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if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
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el_specific_heat = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity;
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}
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}
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stability_criterion = 1.0 -
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2.0*inner_dt/el_specific_heat *
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(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
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} while (stability_criterion < 0.0);
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// output nodal temperatures for current timestep
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if ((nfileevery) && !(update->ntimestep % nfileevery)) {
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// compute atomic Ta for each grid point
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