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Revert "add TITLE for after_all_runners"
This reverts commit 16ba5d2.
1 parent 9713afb commit de9d3de

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8 files changed

+3
-11
lines changed

8 files changed

+3
-11
lines changed

source/source_esolver/esolver_dp.cpp

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -148,7 +148,6 @@ void ESolver_DP::cal_stress(UnitCell& ucell, ModuleBase::matrix& stress)
148148

149149
void ESolver_DP::after_all_runners(UnitCell& ucell)
150150
{
151-
ModuleBase::TITLE("ESolver_DP", "after_all_runners");
152151
GlobalV::ofs_running << "\n --------------------------------------------" << std::endl;
153152
GlobalV::ofs_running << std::setprecision(16);
154153
GlobalV::ofs_running << " !FINAL_ETOT_IS " << dp_potential * ModuleBase::Ry_to_eV << " eV" << std::endl;

source/source_esolver/esolver_fp.cpp

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -30,6 +30,8 @@ ESolver_FP::~ESolver_FP()
3030
//****************************************************
3131
// do not add any codes in this deconstructor funcion
3232
//****************************************************
33+
// mohan add 20251005
34+
pw::teardown_pwrho(this->pw_rho_flag, PARAM.globalv.double_grid, this->pw_rho, this->pw_rhod);
3335

3436
delete this->pelec;
3537
}
@@ -255,15 +257,12 @@ void ESolver_FP::iter_finish(UnitCell& ucell, const int istep, int& iter, bool&
255257

256258
void ESolver_FP::after_all_runners(UnitCell& ucell)
257259
{
258-
ModuleBase::TITLE("ESolver_FP", "after_all_runners");
259260
// print out the final total energy
260261
GlobalV::ofs_running << "\n --------------------------------------------" << std::endl;
261262
GlobalV::ofs_running << std::setprecision(16);
262263
GlobalV::ofs_running << " !FINAL_ETOT_IS " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
263264
GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
264265

265-
// mohan add 20251005, delete pw_rho and pw_rhod, ensure following functions will not use these
266-
pw::teardown_pwrho(this->pw_rho_flag, PARAM.globalv.double_grid, this->pw_rho, this->pw_rhod);
267266
}
268267

269268
} // namespace ModuleESolver

source/source_esolver/esolver_ks.cpp

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -606,7 +606,6 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
606606
template <typename T, typename Device>
607607
void ESolver_KS<T, Device>::after_all_runners(UnitCell& ucell)
608608
{
609-
ModuleBase::TITLE("ESolver_KS", "after_all_runners");
610609
//! Ensure the function of base class is called last
611610
ESolver_FP::after_all_runners(ucell);
612611
}

source/source_esolver/esolver_ks_lcao.cpp

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -410,6 +410,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
410410
ModuleBase::TITLE("ESolver_KS_LCAO", "after_all_runners");
411411
ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners");
412412

413+
413414
const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;
414415

415416
// 1) write projected band structure

source/source_esolver/esolver_ks_pw.cpp

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -530,7 +530,6 @@ void ESolver_KS_PW<T, Device>::cal_stress(UnitCell& ucell, ModuleBase::matrix& s
530530
template <typename T, typename Device>
531531
void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)
532532
{
533-
ModuleBase::TITLE("ESolver_KS_PW", "after_all_runners");
534533

535534
ModuleIO::ctrl_runner_pw<T, Device>(ucell, this->pelec, this->pw_wfc,
536535
this->pw_rho, this->pw_rhod, this->chr, this->kv, this->psi,

source/source_esolver/esolver_lj.cpp

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -120,7 +120,6 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
120120

121121
void ESolver_LJ::after_all_runners(UnitCell& ucell)
122122
{
123-
ModuleBase::TITLE("ESolver_LJ", "after_all_runners");
124123
GlobalV::ofs_running << "\n --------------------------------------------" << std::endl;
125124
GlobalV::ofs_running << std::setprecision(16);
126125
GlobalV::ofs_running << " !FINAL_ETOT_IS " << lj_potential * ModuleBase::Ry_to_eV << " eV" << std::endl;

source/source_esolver/esolver_of.cpp

Lines changed: 0 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -540,8 +540,6 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_eso
540540
*/
541541
void ESolver_OF::after_all_runners(UnitCell& ucell)
542542
{
543-
ModuleBase::TITLE("ESolver_OF", "after_all_runners");
544-
545543
//! Ensure the function of base class is called last
546544
ESolver_FP::after_all_runners(ucell);
547545
}

source/source_esolver/esolver_sdft_pw.cpp

Lines changed: 0 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -259,8 +259,6 @@ void ESolver_SDFT_PW<T, Device>::cal_stress(UnitCell& ucell, ModuleBase::matrix&
259259
template <typename T, typename Device>
260260
void ESolver_SDFT_PW<T, Device>::after_all_runners(UnitCell& ucell)
261261
{
262-
ModuleBase::TITLE("ESolver_SDFT_PW", "after_all_runners");
263-
264262
// release memory
265263
if (this->method_sto == 2)
266264
{

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