Feature: add cout time for exx calculation (#3547)

Author: PeizeLin

source/module_ri/Exx_LRI_interface.h

@@ -1,4 +1,6 @@
-#pragma once
+#ifndef EXX_LRI_INTERFACE_H
+#define EXX_LRI_INTERFACE_H
+
 #include "Exx_LRI.h"
 #include "module_ri/Mix_DMk_2D.h"
 #include <memory>
@@ -55,4 +57,6 @@ class Exx_LRI_Interface
     int two_level_step = 0;
 };
 
-#include "Exx_LRI_interface.hpp"
+#include "Exx_LRI_interface.hpp"
+
+#endif

source/module_ri/Exx_LRI_interface.hpp

@@ -1,9 +1,14 @@
+#ifndef EXX_LRI_INTERFACE_HPP
+#define EXX_LRI_INTERFACE_HPP
+
 #include "Exx_LRI_interface.h"
 #include "module_ri/exx_abfs-jle.h"
 #include "module_ri/exx_opt_orb.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
 
+#include <sys/time.h>
+
 template<typename T, typename Tdata>
 void Exx_LRI_Interface<T, Tdata>::write_Hexxs(const std::string& file_name) const
 {
@@ -32,13 +37,9 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
 		if ( GlobalC::exx_info.info_global.cal_exx )
 		{
             if (GlobalC::ucell.atoms[0].ncpp.xc_func == "HF" || GlobalC::ucell.atoms[0].ncpp.xc_func == "PBE0" || GlobalC::ucell.atoms[0].ncpp.xc_func == "HSE")
-            {
                 XC_Functional::set_xc_type("pbe");
-            }
             else if (GlobalC::ucell.atoms[0].ncpp.xc_func == "SCAN0")
-            {
                 XC_Functional::set_xc_type("scan");
-            }
 
 			this->exx_ptr->cal_exx_ions();
 		}
@@ -57,13 +58,9 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
 		{
 			this->mix_DMk_2D.set_nks(kv.nks, GlobalV::GAMMA_ONLY_LOCAL);
 			if(GlobalC::exx_info.info_global.separate_loop)
-			{
                 this->mix_DMk_2D.set_mixing(nullptr);
-			}
 			else
-			{
 				this->mix_DMk_2D.set_mixing(chgmix.mixing);
-            }
         }
         // for exx two_level scf
         this->two_level_step = 0;
@@ -139,25 +136,28 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
         }
         else
         {
-            hamilt::Operator<std::complex<double>>* exx;
             if(GlobalV::NSPIN < 4)
             {
-                hamilt::HamiltLCAO<std::complex<double>, double>* hamilt_lcao = 
-                    dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(&hamilt);
-                exx = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, double>>(&lm,
-                                                                                    hamilt_lcao->getHR(), 
-                                                                                    &(hamilt_lcao->getHk(&lm)),
-                                                                                    kv);
+                hamilt::HamiltLCAO<std::complex<double>, double>* hamilt_lcao
+                    = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(&hamilt);
+                hamilt::Operator<std::complex<double>>* exx
+                    = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, double>>(
+                        &lm,
+                        hamilt_lcao->getHR(), 
+                        &(hamilt_lcao->getHk(&lm)),
+                        kv);
                 hamilt_lcao->getOperator()->add(exx);
             }
             else
             {
-                hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>* hamilt_lcao = 
-                    dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(&hamilt);
-                exx = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>>(&lm,
-                                                                                              hamilt_lcao->getHR(), 
-                                                                                              &(hamilt_lcao->getHk(&lm)),
-                                                                                              kv);
+                hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>* hamilt_lcao
+                    = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(&hamilt);
+                hamilt::Operator<std::complex<double>>* exx
+                    = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>>(
+                        &lm,
+                        hamilt_lcao->getHR(), 
+                        &(hamilt_lcao->getHk(&lm)),
+                        kv);
                 hamilt_lcao->getOperator()->add(exx);
             }
         }
@@ -207,6 +207,9 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
                 XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].ncpp.xc_func);
             }
 
+            std::cout << " Updating EXX " << std::flush;
+            timeval t_start;       gettimeofday(&t_start, NULL);
+
             const bool flag_restart = (this->two_level_step == 0) ? true : false;
             this->mix_DMk_2D.mix(dm.get_DMK_vector(), flag_restart);
 
@@ -217,10 +220,20 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
 					: RI_2D_Comm::split_m2D_ktoR<Tdata>(*this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_k_out(), *dm.get_paraV_pointer());
             this->exx_ptr->cal_exx_elec(Ds, *dm.get_paraV_pointer());
             iter = 0;
-            std::cout << " Updating EXX and rerun SCF" << std::endl;
             this->two_level_step++;
+            
+            timeval t_end;       gettimeofday(&t_end, NULL);
+            std::cout << "and rerun SCF\t"
+                << std::setprecision(3) << std::setiosflags(std::ios::scientific)
+                << (double)(t_end.tv_sec-t_start.tv_sec) + (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0 
+                << std::defaultfloat << " (s)" << std::endl;
             return false;
         }
     }
-    return true;
-}
+    else
+    {
+        return true;
+    }
+}
+
+#endif