update the printing information for get_S function

mohanchen · Jun 9, 2024 · 681d658 · 681d658
1 parent 9555a9b
commit 681d658
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Showing 2 changed files with 22 additions and 5 deletions.
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -413,9 +413,8 @@ void ESolver_KS<T, Device>::print_wfcfft(Input& inp, std::ofstream &ofs)
 //------------------------------------------------------------------------------
 //! the 7th function of ESolver_KS: run
 //! mohan add 2024-05-11
-//! 1) run others except scf, md, relax, cell-relax
 //! 2) before_scf (electronic iteration loops)
-//! 3) print head
+//! 3) run charge density
 //! 4) SCF iterations
 //! 5) write head
 //! 6) initialization of SCF iterations
@@ -440,14 +439,15 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)
 	// 2) before_scf (electronic iteration loops)
 	this->before_scf(istep); 
 
+    // 3) write charge density
 	if(GlobalV::dm_to_rho) 
 	{
+	    ModuleBase::timer::tick(this->classname, "runner");
 		return; //nothing further is needed
 	}
 
 	ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT SCF");
 
-
 	bool firstscf = true;
 	this->conv_elec = false;
 	this->niter = this->maxniter;

diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -351,8 +351,15 @@ void ESolver_KS_LCAO<TK, TR>::others(const int istep)
 
     if (cal_type == "get_S")
     {
+        std::cout << "\n * * * * * *" << std::endl;
+        std::cout << " << Start writing the overlap matrix." << std::endl;
         this->get_S();
+        std::cout << " >> Finish writing the overlap matrix." << std::endl;
+        std::cout << " * * * * * *\n" << std::endl;
+
         ModuleBase::QUIT();
+
+        // return; // use 'return' will cause segmentation fault. by mohan 2024-06-09
     }
     else if (cal_type == "test_memory")
     {
@@ -499,7 +506,12 @@ void ESolver_KS_LCAO<std::complex<double>, double>::get_S(void)
         dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
     }
 
-    ModuleIO::output_SR(orb_con.ParaV, this->LM, GlobalC::GridD, this->p_hamilt, "SR.csr");
+    // mohan add 2024-06-09
+    const std::string fn = GlobalV::global_out_dir + "SR.csr";
+
+    std::cout << " The file is saved in " << fn << std::endl;
+
+    ModuleIO::output_SR(orb_con.ParaV, this->LM, GlobalC::GridD, this->p_hamilt, fn);
 
     return;
 }
@@ -531,7 +543,12 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void)
             ->contributeHR();
     }
 
-    ModuleIO::output_SR(orb_con.ParaV, this->LM, GlobalC::GridD, this->p_hamilt, "SR.csr");
+    // mohan add 2024-06-09
+    const std::string fn = GlobalV::global_out_dir + "SR.csr";
+
+    std::cout << " The file is saved in " << fn << std::endl;
+
+    ModuleIO::output_SR(orb_con.ParaV, this->LM, GlobalC::GridD, this->p_hamilt, fn);
 
     return;
 }