Fix: timer not closed in TDDFT code (#5172)

* Fix a simple timer bug in TDDFT

* Fix timer TD_Velocity::initialize_current_term

* Fix timer ModuleIO::write_current

Author: AsTonyshment

source/module_hamilt_lcao/module_tddft/evolve_elec.cpp

@@ -36,8 +36,8 @@ void Evolve_elec::solve_psi(const int& istep,
                             int propagator,
                             const int& nks)
 {
-    ModuleBase::TITLE("Evolve_elec", "eveolve_psi");
-    ModuleBase::timer::tick("Evolve_elec", "evolve_psi");
+    ModuleBase::TITLE("Evolve_elec", "solve_psi");
+    ModuleBase::timer::tick("Evolve_elec", "solve_psi");
 
     for (int ik = 0; ik < nks; ik++)
     {
@@ -82,7 +82,7 @@ void Evolve_elec::solve_psi(const int& istep,
         ModuleBase::timer::tick("Efficience", "evolve_k");
     } // end k
 
-    ModuleBase::timer::tick("Evolve_elec", "evolve_psi");
+    ModuleBase::timer::tick("Evolve_elec", "solve_psi");
     return;
 }
 } // namespace module_tddft

source/module_hamilt_lcao/module_tddft/td_velocity.cpp

@@ -1,7 +1,7 @@
 #include "td_velocity.h"
 
-#include "module_parameter/parameter.h"
 #include "module_elecstate/potentials/H_TDDFT_pw.h"
+#include "module_parameter/parameter.h"
 
 bool TD_Velocity::tddft_velocity = false;
 bool TD_Velocity::out_mat_R = false;
@@ -61,7 +61,7 @@ void TD_Velocity::output_cart_At(const std::string& out_dir)
         // divide by 2.0 to get the atomic unit
         for (int i = 0; i < 3; i++)
         {
-            ofs << std::scientific << std::setprecision(4) << std::setw(15) << cart_At[i] ;
+            ofs << std::scientific << std::setprecision(4) << std::setw(15) << cart_At[i];
         }
         ofs << std::endl;
         ofs.close();
@@ -79,7 +79,7 @@ void TD_Velocity::cal_cart_At(const ModuleBase::Vector3<double>& At)
     else
     {
         // transfrom into atomic unit
-        this->cart_At = At/2.0;
+        this->cart_At = At / 2.0;
     }
     // output the vector potential if needed
     if (out_vecpot == true)
@@ -171,7 +171,8 @@ void TD_Velocity::initialize_current_term(const hamilt::HContainer<std::complex<
     {
         this->current_term[dir]->allocate(nullptr, true);
     }
-    ModuleBase::timer::tick("TDEkinetic", "initialize_HR_tmp");
+
+    ModuleBase::timer::tick("TD_Velocity", "initialize_current_term");
 }
 
 void TD_Velocity::destroy_HS_R_td_sparse(void)

source/module_io/td_current_io.cpp

@@ -1,6 +1,5 @@
 #include "td_current_io.h"
 
-#include "module_parameter/parameter.h"
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
 #include "module_base/libm/libm.h"
@@ -11,9 +10,10 @@
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_elecstate/potentials/H_TDDFT_pw.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
-#include "module_hamilt_lcao/module_tddft/td_velocity.h"
 #include "module_hamilt_lcao/module_tddft/td_current.h"
+#include "module_hamilt_lcao/module_tddft/td_velocity.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
+#include "module_parameter/parameter.h"
 
 #ifdef __LCAO
 
@@ -138,7 +138,7 @@ void ModuleIO::write_current(const int istep,
         cal_current->calculate_grad_term();
         for (int dir = 0; dir < 3; dir++)
         {
-            current_term[dir]=cal_current->get_current_term_pointer(dir);
+            current_term[dir] = cal_current->get_current_term_pointer(dir);
         }
     }
     else
@@ -149,11 +149,10 @@ void ModuleIO::write_current(const int istep,
         }
         for (int dir = 0; dir < 3; dir++)
         {
-            current_term[dir]=TD_Velocity::td_vel_op->get_current_term_pointer(dir);
+            current_term[dir] = TD_Velocity::td_vel_op->get_current_term_pointer(dir);
         }
     }
 
-
     // construct a DensityMatrix object
     // Since the function cal_dm_psi do not suport DMR in complex type, I replace it with two DMR in double type. Should
     // be refactored in the future.
@@ -224,12 +223,17 @@ void ModuleIO::write_current(const int istep,
                         // std::cout<< "iat1: " << iat1 << " iat2: " << iat2 << " Rx: " << Rx << " Ry: " << Ry << " Rz:
                         // " << Rz << std::endl;
                         //  get BaseMatrix
-                        hamilt::BaseMatrix<double>* tmp_matrix_real = DM_real.get_DMR_pointer(is)->find_matrix(iat1, iat2, Rx, Ry, Rz);
-                        hamilt::BaseMatrix<double>* tmp_matrix_imag = DM_imag.get_DMR_pointer(is)->find_matrix(iat1, iat2, Rx, Ry, Rz);
+                        hamilt::BaseMatrix<double>* tmp_matrix_real
+                            = DM_real.get_DMR_pointer(is)->find_matrix(iat1, iat2, Rx, Ry, Rz);
+                        hamilt::BaseMatrix<double>* tmp_matrix_imag
+                            = DM_imag.get_DMR_pointer(is)->find_matrix(iat1, iat2, Rx, Ry, Rz);
                         // refactor
-                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvx = current_term[0]->find_matrix(iat1, iat2, Rx, Ry, Rz);
-                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvy = current_term[1]->find_matrix(iat1, iat2, Rx, Ry, Rz);
-                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvz = current_term[2]->find_matrix(iat1, iat2, Rx, Ry, Rz);
+                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvx
+                            = current_term[0]->find_matrix(iat1, iat2, Rx, Ry, Rz);
+                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvy
+                            = current_term[1]->find_matrix(iat1, iat2, Rx, Ry, Rz);
+                        hamilt::BaseMatrix<std::complex<double>>* tmp_m_rvz
+                            = current_term[2]->find_matrix(iat1, iat2, Rx, Ry, Rz);
                         if (tmp_matrix_real == nullptr)
                         {
                             continue;
@@ -254,16 +258,16 @@ void ModuleIO::write_current(const int istep,
                                     rvy = tmp_m_rvy->get_value(mu, nu);
                                     rvz = tmp_m_rvz->get_value(mu, nu);
                                 }
-                                local_current_ik[0] -= dm2d1_real * rvx.real() - dm2d1_imag * rvx.imag();    
+                                local_current_ik[0] -= dm2d1_real * rvx.real() - dm2d1_imag * rvx.imag();
                                 local_current_ik[1] -= dm2d1_real * rvy.real() - dm2d1_imag * rvy.imag();
                                 local_current_ik[2] -= dm2d1_real * rvz.real() - dm2d1_imag * rvz.imag();
-                                                       
+
                                 ++local_total_irr;
                                 ++irr;
                             } // end kk
-                        }     // end jj
-                    }         // end cb
-                }             // end iat
+                        } // end jj
+                    } // end cb
+                } // end iat
 #ifdef _OPENMP
 #pragma omp critical(cal_current_k_reduce)
                 {
@@ -293,9 +297,8 @@ void ModuleIO::write_current(const int istep,
                 fout.close();
             }
             // write end
-            ModuleBase::timer::tick("ModuleIO", "write_current");
         } // end nks
-    }     // end is
+    } // end is
     if (GlobalV::MY_RANK == 0)
     {
         std::string filename = PARAM.globalv.global_out_dir + "current_total.dat";
@@ -306,10 +309,12 @@ void ModuleIO::write_current(const int istep,
         fout << istep << " " << current_total[0] << " " << current_total[1] << " " << current_total[2] << std::endl;
         fout.close();
     }
-    if(!TD_Velocity::tddft_velocity)
+    if (!TD_Velocity::tddft_velocity)
     {
         delete cal_current;
     }
+
+    ModuleBase::timer::tick("ModuleIO", "write_current");
     return;
 }
 #endif //__LCAO