Refactor: dd TITLE and timer::tick for esolver

YuLiu98 · YuLiu98 · commit 7d8fce17ac95 · 2024-12-11T16:19:30.000+08:00
diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
@@ -129,6 +129,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
 //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
 void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_FP", "after_scf");
+
     // 0) output convergence information
     ModuleIO::output_convergence_after_scf(this->conv_esolver, this->pelec->f_en.etot);
 
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -427,9 +427,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     ModuleBase::timer::tick(this->classname, "runner");
 
     // 2) before_scf (electronic iteration loops)
-    ModuleBase::timer::tick(this->classname, "before_scf");
     this->before_scf(ucell, istep);
-    ModuleBase::timer::tick(this->classname, "before_scf");
 
     // 3) write charge density
     if (PARAM.inp.dm_to_rho)
@@ -468,9 +466,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     } // end scf iterations
 
     // 9) after scf
-    ModuleBase::timer::tick(this->classname, "after_scf");
     this->after_scf(ucell, istep);
-    ModuleBase::timer::tick(this->classname, "after_scf");
 
     ModuleBase::timer::tick(this->classname, "runner");
     return;
@@ -740,6 +736,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_KS", "after_scf");
+
     // 1) call after_scf() of ESolver_FP
     ESolver_FP::after_scf(ucell, istep);
 
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -903,6 +903,8 @@ template <typename TK, typename TR>
 void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "after_scf");
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");
+
     // 1) calculate the kinetic energy density tau, sunliang 2024-09-18
     if (PARAM.inp.out_elf[0] > 0)
     {
@@ -1266,6 +1268,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
         bp.Macroscopic_polarization(ucell,this->pw_wfc->npwk_max, this->psi, this->pw_rho, this->pw_wfc, this->kv);
         std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Berry phase calculation");
     }
+
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");
 }
 
 template class ESolver_KS_LCAO<double, double>;
diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -281,6 +281,9 @@ void ESolver_KS_LCAO_TDDFT::update_pot(UnitCell& ucell, const int istep, const i
 
 void ESolver_KS_LCAO_TDDFT::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_KS_LCAO_TDDFT", "after_scf");
+    ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "after_scf");
+
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
         if (module_tddft::Evolve_elec::out_dipole == 1)
@@ -306,6 +309,8 @@ void ESolver_KS_LCAO_TDDFT::after_scf(UnitCell& ucell, const int istep)
                                 this->RA);
     }
     ESolver_KS_LCAO<std::complex<double>, double>::after_scf(ucell, istep);
+
+    ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "after_scf");
 }
 
 void ESolver_KS_LCAO_TDDFT::weight_dm_rho()
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -247,6 +247,7 @@ template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 {
     ModuleBase::TITLE("ESolver_KS_PW", "before_scf");
+    ModuleBase::timer::tick("ESolver_KS_PW", "before_scf");
 
     //! 1) call before_scf() of ESolver_KS
     ESolver_KS<T, Device>::before_scf(ucell, istep);
@@ -427,6 +428,8 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
             this->already_initpsi = true;
         }
     }
+
+    ModuleBase::timer::tick("ESolver_KS_PW", "before_scf");
 }
 
 template <typename T, typename Device>
@@ -647,6 +650,9 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_KS_PW", "after_scf");
+    ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");
+
     // 1) calculate the kinetic energy density tau, sunliang 2024-09-18
     if (PARAM.inp.out_elf[0] > 0)
     {
@@ -741,6 +747,8 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)
         auto* onsite_p = projectors::OnsiteProjector<double, Device>::get_instance();
         onsite_p->cal_occupations(reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi), this->pelec->wg);
     }
+
+    ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");
 }
 
 template <typename T, typename Device>
diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp
@@ -200,6 +200,9 @@ void ESolver_OF::runner(UnitCell& ucell, const int istep)
  */
 void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
 {
+    ModuleBase::TITLE("ESolver_OF", "before_opt");
+    ModuleBase::timer::tick("ESolver_OF", "before_opt");
+
     //! 1) call before_scf() of ESolver_FP
     ESolver_FP::before_scf(ucell, istep);
 
@@ -299,6 +302,8 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
     {
         this->theta_[0] = 0.2;
     }
+
+    ModuleBase::timer::tick("ESolver_OF", "before_opt");
 }
 
 /**
@@ -483,6 +488,9 @@ bool ESolver_OF::check_exit()
  */
 void ESolver_OF::after_opt(const int istep, UnitCell& ucell)
 {
+    ModuleBase::TITLE("ESolver_OF", "after_opt");
+    ModuleBase::timer::tick("ESolver_OF", "after_opt");
+
     // 1) calculate the kinetic energy density
     if (PARAM.inp.out_elf[0] > 0)
     {
@@ -491,6 +499,8 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell)
 
     // 2) call after_scf() of ESolver_FP
     ESolver_FP::after_scf(ucell, istep);
+
+    ModuleBase::timer::tick("ESolver_OF", "after_opt");
 }
 
 /**
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -94,6 +94,9 @@ void ESolver_SDFT_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input
 template <typename T, typename Device>
 void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_SDFT_PW", "before_scf");
+    ModuleBase::timer::tick("ESolver_SDFT_PW", "before_scf");
+
     ESolver_KS_PW<T, Device>::before_scf(ucell, istep);
     delete reinterpret_cast<hamilt::HamiltPW<double>*>(this->p_hamilt);
     this->p_hamilt = new hamilt::HamiltSdftPW<T, Device>(this->pelec->pot,
@@ -110,6 +113,8 @@ void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     {
         this->stowf.update_sto_orbitals(PARAM.inp.seed_sto);
     }
+
+    ModuleBase::timer::tick("ESolver_SDFT_PW", "before_scf");
 }
 
 template <typename T, typename Device>
@@ -122,8 +127,13 @@ void ESolver_SDFT_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, i
 template <typename T, typename Device>
 void ESolver_SDFT_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)
 {
+    ModuleBase::TITLE("ESolver_SDFT_PW", "after_scf");
+    ModuleBase::timer::tick("ESolver_SDFT_PW", "after_scf");
+
     // 1) call after_scf() of ESolver_KS_PW
     ESolver_KS_PW<T, Device>::after_scf(ucell, istep);
+
+    ModuleBase::timer::tick("ESolver_SDFT_PW", "after_scf");
 }
 
 template <typename T, typename Device>
diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -43,6 +43,7 @@ template <typename TK, typename TR>
 void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "before_scf");
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");
 
     //! 1) call before_scf() of ESolver_KS
     ESolver_KS<TK>::before_scf(ucell, istep);
@@ -347,6 +348,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                                           1);
         }
 
+        ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");
         return;
     }
 
@@ -377,6 +379,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                                 this->sf.strucFac); // add by jghan, 2024-03-16/2024-10-08
     }
 
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");
     return;
 }
 

Original file line number	Diff line number	Diff line change
`@@ -129,6 +129,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)`
`129`	`129`	`//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.`
`130`	`130`	`void ESolver_FP::after_scf(UnitCell& ucell, const int istep)`
`131`	`131`	`{`
	`132`	`+ ModuleBase::TITLE("ESolver_FP", "after_scf");`
	`133`	`+`
`132`	`134`	`// 0) output convergence information`
`133`	`135`	`ModuleIO::output_convergence_after_scf(this->conv_esolver, this->pelec->f_en.etot);`
`134`	`136`
Original file line number	Diff line number	Diff line change
`@@ -903,6 +903,8 @@ template <typename TK, typename TR>`
`903`	`903`	`void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)`
`904`	`904`	`{`
`905`	`905`	`ModuleBase::TITLE("ESolver_KS_LCAO", "after_scf");`
	`906`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");`
	`907`	`+`
`906`	`908`	`// 1) calculate the kinetic energy density tau, sunliang 2024-09-18`
`907`	`909`	`if (PARAM.inp.out_elf[0] > 0)`
`908`	`910`	`{`
`@@ -1266,6 +1268,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)`
`1266`	`1268`	`bp.Macroscopic_polarization(ucell,this->pw_wfc->npwk_max, this->psi, this->pw_rho, this->pw_wfc, this->kv);`
`1267`	`1269`	`std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Berry phase calculation");`
`1268`	`1270`	`}`
	`1271`	`+`
	`1272`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");`
`1269`	`1273`	`}`
`1270`	`1274`
`1271`	`1275`	`template class ESolver_KS_LCAO<double, double>;`
Original file line number	Diff line number	Diff line change
`@@ -281,6 +281,9 @@ void ESolver_KS_LCAO_TDDFT::update_pot(UnitCell& ucell, const int istep, const i`
`281`	`281`
`282`	`282`	`void ESolver_KS_LCAO_TDDFT::after_scf(UnitCell& ucell, const int istep)`
`283`	`283`	`{`
	`284`	`+ ModuleBase::TITLE("ESolver_KS_LCAO_TDDFT", "after_scf");`
	`285`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "after_scf");`
	`286`	`+`
`284`	`287`	`for (int is = 0; is < PARAM.inp.nspin; is++)`
`285`	`288`	`{`
`286`	`289`	`if (module_tddft::Evolve_elec::out_dipole == 1)`
`@@ -306,6 +309,8 @@ void ESolver_KS_LCAO_TDDFT::after_scf(UnitCell& ucell, const int istep)`
`306`	`309`	`this->RA);`
`307`	`310`	`}`
`308`	`311`	`ESolver_KS_LCAO<std::complex<double>, double>::after_scf(ucell, istep);`
	`312`	`+`
	`313`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO_TDDFT", "after_scf");`
`309`	`314`	`}`
`310`	`315`
`311`	`316`	`void ESolver_KS_LCAO_TDDFT::weight_dm_rho()`
Original file line number	Diff line number	Diff line change
`@@ -247,6 +247,7 @@ template <typename T, typename Device>`
`247`	`247`	`void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`248`	`248`	`{`
`249`	`249`	`ModuleBase::TITLE("ESolver_KS_PW", "before_scf");`
	`250`	`+ ModuleBase::timer::tick("ESolver_KS_PW", "before_scf");`
`250`	`251`
`251`	`252`	`//! 1) call before_scf() of ESolver_KS`
`252`	`253`	`ESolver_KS<T, Device>::before_scf(ucell, istep);`
`@@ -427,6 +428,8 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`427`	`428`	`this->already_initpsi = true;`
`428`	`429`	`}`
`429`	`430`	`}`
	`431`	`+`
	`432`	`+ ModuleBase::timer::tick("ESolver_KS_PW", "before_scf");`
`430`	`433`	`}`
`431`	`434`
`432`	`435`	`template <typename T, typename Device>`
`@@ -647,6 +650,9 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int`
`647`	`650`	`template <typename T, typename Device>`
`648`	`651`	`void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)`
`649`	`652`	`{`
	`653`	`+ ModuleBase::TITLE("ESolver_KS_PW", "after_scf");`
	`654`	`+ ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");`
	`655`	`+`
`650`	`656`	`// 1) calculate the kinetic energy density tau, sunliang 2024-09-18`
`651`	`657`	`if (PARAM.inp.out_elf[0] > 0)`
`652`	`658`	`{`
`@@ -741,6 +747,8 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)`
`741`	`747`	`auto* onsite_p = projectors::OnsiteProjector<double, Device>::get_instance();`
`742`	`748`	`onsite_p->cal_occupations(reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi), this->pelec->wg);`
`743`	`749`	`}`
	`750`	`+`
	`751`	`+ ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");`
`744`	`752`	`}`
`745`	`753`
`746`	`754`	`template <typename T, typename Device>`
Original file line number	Diff line number	Diff line change
`@@ -200,6 +200,9 @@ void ESolver_OF::runner(UnitCell& ucell, const int istep)`
`200`	`200`	`*/`
`201`	`201`	`void ESolver_OF::before_opt(const int istep, UnitCell& ucell)`
`202`	`202`	`{`
	`203`	`+ ModuleBase::TITLE("ESolver_OF", "before_opt");`
	`204`	`+ ModuleBase::timer::tick("ESolver_OF", "before_opt");`
	`205`	`+`
`203`	`206`	`//! 1) call before_scf() of ESolver_FP`
`204`	`207`	`ESolver_FP::before_scf(ucell, istep);`
`205`	`208`
`@@ -299,6 +302,8 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell)`
`299`	`302`	`{`
`300`	`303`	`this->theta_[0] = 0.2;`
`301`	`304`	`}`
	`305`	`+`
	`306`	`+ ModuleBase::timer::tick("ESolver_OF", "before_opt");`
`302`	`307`	`}`
`303`	`308`
`304`	`309`	`/**`
`@@ -483,6 +488,9 @@ bool ESolver_OF::check_exit()`
`483`	`488`	`*/`
`484`	`489`	`void ESolver_OF::after_opt(const int istep, UnitCell& ucell)`
`485`	`490`	`{`
	`491`	`+ ModuleBase::TITLE("ESolver_OF", "after_opt");`
	`492`	`+ ModuleBase::timer::tick("ESolver_OF", "after_opt");`
	`493`	`+`
`486`	`494`	`// 1) calculate the kinetic energy density`
`487`	`495`	`if (PARAM.inp.out_elf[0] > 0)`
`488`	`496`	`{`
`@@ -491,6 +499,8 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell)`
`491`	`499`
`492`	`500`	`// 2) call after_scf() of ESolver_FP`
`493`	`501`	`ESolver_FP::after_scf(ucell, istep);`
	`502`	`+`
	`503`	`+ ModuleBase::timer::tick("ESolver_OF", "after_opt");`
`494`	`504`	`}`
`495`	`505`
`496`	`506`	`/**`
Original file line number	Diff line number	Diff line change
`@@ -94,6 +94,9 @@ void ESolver_SDFT_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input`
`94`	`94`	`template <typename T, typename Device>`
`95`	`95`	`void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`96`	`96`	`{`
	`97`	`+ ModuleBase::TITLE("ESolver_SDFT_PW", "before_scf");`
	`98`	`+ ModuleBase::timer::tick("ESolver_SDFT_PW", "before_scf");`
	`99`	`+`
`97`	`100`	`ESolver_KS_PW<T, Device>::before_scf(ucell, istep);`
`98`	`101`	`delete reinterpret_cast<hamilt::HamiltPW<double>*>(this->p_hamilt);`
`99`	`102`	`this->p_hamilt = new hamilt::HamiltSdftPW<T, Device>(this->pelec->pot,`
`@@ -110,6 +113,8 @@ void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)`
`110`	`113`	`{`
`111`	`114`	`this->stowf.update_sto_orbitals(PARAM.inp.seed_sto);`
`112`	`115`	`}`
	`116`	`+`
	`117`	`+ ModuleBase::timer::tick("ESolver_SDFT_PW", "before_scf");`
`113`	`118`	`}`
`114`	`119`
`115`	`120`	`template <typename T, typename Device>`
`@@ -122,8 +127,13 @@ void ESolver_SDFT_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, i`
`122`	`127`	`template <typename T, typename Device>`
`123`	`128`	`void ESolver_SDFT_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)`
`124`	`129`	`{`
	`130`	`+ ModuleBase::TITLE("ESolver_SDFT_PW", "after_scf");`
	`131`	`+ ModuleBase::timer::tick("ESolver_SDFT_PW", "after_scf");`
	`132`	`+`
`125`	`133`	`// 1) call after_scf() of ESolver_KS_PW`
`126`	`134`	`ESolver_KS_PW<T, Device>::after_scf(ucell, istep);`
	`135`	`+`
	`136`	`+ ModuleBase::timer::tick("ESolver_SDFT_PW", "after_scf");`
`127`	`137`	`}`
`128`	`138`
`129`	`139`	`template <typename T, typename Device>`
Original file line number	Diff line number	Diff line change
`@@ -43,6 +43,7 @@ template <typename TK, typename TR>`
`43`	`43`	`void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`44`	`44`	`{`
`45`	`45`	`ModuleBase::TITLE("ESolver_KS_LCAO", "before_scf");`
	`46`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");`
`46`	`47`
`47`	`48`	`//! 1) call before_scf() of ESolver_KS`
`48`	`49`	`ESolver_KS<TK>::before_scf(ucell, istep);`
`@@ -347,6 +348,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`347`	`348`	`1);`
`348`	`349`	`}`
`349`	`350`
	`351`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");`
`350`	`352`	`return;`
`351`	`353`	`}`
`352`	`354`
`@@ -377,6 +379,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`377`	`379`	`this->sf.strucFac); // add by jghan, 2024-03-16/2024-10-08`
`378`	`380`	`}`
`379`	`381`
	`382`	`+ ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");`
`380`	`383`	`return;`
`381`	`384`	`}`
`382`	`385`