update

Author: mohanchen

source/source_esolver/esolver_ks.cpp

@@ -45,7 +45,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
 {
     ModuleBase::TITLE("ESolver_KS", "before_all_runners");
 
-    //! 1) init "before_all_runniers" in ESolver_FP
+    //! 1) setup "before_all_runniers" in ESolver_FP
     ESolver_FP::before_all_runners(ucell, inp);
 
     //! 2) setup some parameters
@@ -67,7 +67,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
 
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");
 
-    //! 4) setup Exc for the first element '0', because all elements have same exc 
+    //! 4) setup Exc for the first element '0' (all elements have same exc) 
     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
 
     //! 5) setup the charge mixing parameters
@@ -84,7 +84,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
     }
 
-    //! 7) Setup the k points according to symmetry.
+    //! 7) setup k points in the Brillouin zone according to symmetry.
     this->kv.set(ucell,ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
 
@@ -104,14 +104,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
 
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr)
-{
-    ModuleBase::timer::tick(this->classname, "hamilt2rho_single");
-    // Temporarily, before HSolver is constructed, it should be overrided by
-    // LCAO, PW, SDFT and TDDFT.
-    // After HSolver is constructed, LCAO, PW, SDFT should delete their own
-    // hamilt2rho_single() and use:
-    ModuleBase::timer::tick(this->classname, "hamilt2rho_single");
-}
+{}
 
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::hamilt2rho(UnitCell& ucell, const int istep, const int iter, const double ethr)

source/source_relax/test/relax_test.h

@@ -26,4 +26,4 @@ void ModuleSymmetry::Symmetry::symmetrize_mat3(ModuleBase::matrix& sigma, const
 void ModuleSymmetry::Symmetry::symmetrize_vec3_nat(double* v)const {};
 Structure_Factor::Structure_Factor() {};
 Structure_Factor::~Structure_Factor(){};
-void Structure_Factor::setup_structure_factor(const UnitCell* Ucell, const Parallel_Grid&, const ModulePW::PW_Basis* rho_basis){};
+void Structure_Factor::setup(const UnitCell* Ucell, const Parallel_Grid&, const ModulePW::PW_Basis* rho_basis){};