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update initialized velocities
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source/source_md/md_func.cpp

Lines changed: 8 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -192,7 +192,6 @@ void init_vel(const UnitCell& unit_in,
192192
ModuleBase::Vector3<int>* ionmbl,
193193
ModuleBase::Vector3<double>* vel)
194194
{
195-
std::cout << " ----------------------------------- INIT VEL ---------------------------------------" << std::endl;
196195
ModuleBase::Vector3<int> frozen;
197196
get_mass_mbl(unit_in, allmass, frozen, ionmbl);
198197
frozen_freedom = frozen.x + frozen.y + frozen.z;
@@ -211,38 +210,38 @@ void init_vel(const UnitCell& unit_in,
211210

212211
if (unit_in.init_vel)
213212
{
214-
std::cout << " READ VEL FROM STRU" << std::endl;
213+
std::cout << " Reading velocities from STRU file" << std::endl;
215214
read_vel(unit_in, vel);
216215
double kinetic = 0.0;
217216
double t_current = MD_func::current_temp(kinetic, unit_in.nat, frozen_freedom, allmass, vel);
218217
if (restart)
219218
{
220-
std::cout << " RESTART MD, CURRENT TEMPERATURE IS " << t_current * ModuleBase::Hartree_to_K << " K"
219+
std::cout << " Restart MD, current temperature is " << t_current * ModuleBase::Hartree_to_K << " K"
221220
<< std::endl;
222221
}
223222
else if (temperature < 0)
224223
{
225-
std::cout << " UNSET INITIAL TEMPERATURE, AUTOSET TO " << t_current * ModuleBase::Hartree_to_K << " K"
224+
std::cout << " Autoset the initial tempearture to " << t_current * ModuleBase::Hartree_to_K << " K"
226225
<< std::endl;
227226
temperature = t_current;
228227
}
229228
else
230229
{
231-
std::cout << " INITIAL TEMPERATURE IN INPUT = " << temperature * ModuleBase::Hartree_to_K << " K"
230+
std::cout << " Initial temeprature from INPUT is " << temperature * ModuleBase::Hartree_to_K << " K"
232231
<< std::endl;
233-
std::cout << " READING TEMPERATURE FROM STRU = " << t_current * ModuleBase::Hartree_to_K << " K"
232+
std::cout << " Reading temperature from STRU is " << t_current * ModuleBase::Hartree_to_K << " K"
234233
<< std::endl;
235-
std::cout << " RESCALE VEL TO INITIAL TEMPERATURE" << std::endl;
234+
std::cout << " Rescale velocties to initial temperature" << std::endl;
236235
rescale_vel(unit_in.nat, temperature, allmass, frozen_freedom, vel);
237236
}
238237
}
239238
else
240239
{
241-
std::cout << " RANDOM VEL ACCORDING TO INITIAL TEMPERATURE: " << temperature * ModuleBase::Hartree_to_K << " K"
240+
std::cout << " Random velocities according to initial temperature "
241+
<< temperature * ModuleBase::Hartree_to_K << " K"
242242
<< std::endl;
243243
rand_vel(unit_in.nat, temperature, allmass, frozen_freedom, frozen, ionmbl, my_rank, vel);
244244
}
245-
std::cout << " ------------------------------------- DONE -----------------------------------------" << std::endl;
246245
}
247246

248247
void force_virial(ModuleESolver::ESolver* p_esolver,

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