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refactor: re-arrange output flags for scf and nscf calculation (#1686)
1 parent 4c0b28c commit 28c3d9f

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2 files changed

+24
-19
lines changed

2 files changed

+24
-19
lines changed

source/module_relax/relax_driver.cpp

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -30,7 +30,9 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
3030
{
3131
time_t estart = time(NULL);
3232

33-
if(GlobalV::OUT_LEVEL=="ie" && (GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax"))
33+
if(GlobalV::OUT_LEVEL=="ie" &&
34+
(GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax"
35+
|| GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="nscf"))
3436
{
3537
Print_Info::print_screen(stress_step, force_step, istep);
3638
}

source/src_io/print_info.cpp

Lines changed: 21 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -277,24 +277,7 @@ void Print_Info::print_screen(const int &stress_step, const int &force_step, con
277277
std::cout << " -------------------------------------------" << std::endl;
278278
GlobalV::ofs_running << "\n -------------------------------------------" << std::endl;
279279

280-
if(GlobalV::relax_new)
281-
{
282-
std::cout << " STEP OF RELAXATION : " << unsigned(istep) << std::endl;
283-
GlobalV::ofs_running << " STEP OF RELAXATION : " << unsigned(istep) << std::endl;
284-
}
285-
else if(GlobalV::CALCULATION=="relax") //pengfei 2014-10-13
286-
{
287-
std::cout << " STEP OF ION RELAXATION : " << unsigned(istep) << std::endl;
288-
GlobalV::ofs_running << " STEP OF ION RELAXATION : " << unsigned(istep) << std::endl;
289-
}
290-
else if(GlobalV::CALCULATION=="cell-relax")
291-
{
292-
std::cout << " RELAX CELL : " << unsigned(stress_step) << std::endl;
293-
std::cout << " RELAX IONS : " << unsigned(force_step) << " (in total: " << unsigned(istep) << ")" << std::endl;
294-
GlobalV::ofs_running << " RELAX CELL : " << unsigned(stress_step) << std::endl;
295-
GlobalV::ofs_running << " RELAX IONS : " << unsigned(force_step) << " (in total: " << unsigned(istep) << ")" << std::endl;
296-
}
297-
else if(GlobalV::CALCULATION=="scf") //add 4 lines 2015-09-06, xiaohui
280+
if(GlobalV::CALCULATION=="scf") //add 4 lines 2015-09-06, xiaohui
298281
{
299282
std::cout << " SELF-CONSISTENT : " << std::endl;
300283
GlobalV::ofs_running << " SELF-CONSISTENT" << std::endl;
@@ -309,6 +292,26 @@ void Print_Info::print_screen(const int &stress_step, const int &force_step, con
309292
std::cout << " STEP OF MOLECULAR DYNAMICS : " << unsigned(istep) << std::endl;
310293
GlobalV::ofs_running << " STEP OF MOLECULAR DYNAMICS : " << unsigned(istep) << std::endl;
311294
}
295+
else
296+
{
297+
if(GlobalV::relax_new)
298+
{
299+
std::cout << " STEP OF RELAXATION : " << unsigned(istep) << std::endl;
300+
GlobalV::ofs_running << " STEP OF RELAXATION : " << unsigned(istep) << std::endl;
301+
}
302+
else if(GlobalV::CALCULATION=="relax") //pengfei 2014-10-13
303+
{
304+
std::cout << " STEP OF ION RELAXATION : " << unsigned(istep) << std::endl;
305+
GlobalV::ofs_running << " STEP OF ION RELAXATION : " << unsigned(istep) << std::endl;
306+
}
307+
else if(GlobalV::CALCULATION=="cell-relax")
308+
{
309+
std::cout << " RELAX CELL : " << unsigned(stress_step) << std::endl;
310+
std::cout << " RELAX IONS : " << unsigned(force_step) << " (in total: " << unsigned(istep) << ")" << std::endl;
311+
GlobalV::ofs_running << " RELAX CELL : " << unsigned(stress_step) << std::endl;
312+
GlobalV::ofs_running << " RELAX IONS : " << unsigned(force_step) << " (in total: " << unsigned(istep) << ")" << std::endl;
313+
}
314+
}
312315

313316
std::cout << " -------------------------------------------" << std::endl;
314317
GlobalV::ofs_running << " -------------------------------------------" << std::endl;

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