update

ESROAMER · ESROAMER · commit d365a6eb9d9f · 2025-07-09T17:04:11.000+08:00
diff --git a/source/source_estate/module_dm/density_matrix.cpp b/source/source_estate/module_dm/density_matrix.cpp
@@ -279,7 +279,7 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR_td(const UnitCell& uce
 #endif
                 target_DMR_mat_vec[ir] = target_mat->get_pointer();
                 double arg_td = 0.0;
-                //cal tddft phase for hybrid gague
+                //cal tddft phase for hybrid gauge
                 ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);
                 arg_td = At * dtau * ucell.lat0;
                 for(int ik = 0; ik < this->_nk; ++ik)
diff --git a/source/source_estate/module_dm/density_matrix.h b/source/source_estate/module_dm/density_matrix.h
@@ -182,7 +182,7 @@ class DensityMatrix
     void cal_DMR(const int ik_in = -1);
 
     /**
-     * @brief calculate density matrix DMR with additional vector potential phase, used for hybrid gague tddft
+     * @brief calculate density matrix DMR with additional vector potential phase, used for hybrid gauge tddft
      * if ik_in < 0, calculate all k-points
      * if ik_in >= 0, calculate only one k-point without summing over k-points
      */
diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp
@@ -45,7 +45,7 @@ double H_TDDFT_pw::lcut2;
 // velocity gauge
 ModuleBase::Vector3<double> H_TDDFT_pw::At;
 ModuleBase::Vector3<double> H_TDDFT_pw::At_laststep;
-// hybrid gague
+// hybrid gauge
 ModuleBase::Vector3<double> H_TDDFT_pw::Et;
 // time domain parameters
 
@@ -85,12 +85,12 @@ std::vector<double> H_TDDFT_pw::heavi_amp; // Ry/bohr
 void H_TDDFT_pw::current_step_info(const std::string& file_dir, int& istep)
 {
     std::stringstream ssc;
-    ssc << file_dir << "Restart_td.dat";
+    ssc << file_dir << "Restart_td.txt";
     std::ifstream file(ssc.str().c_str());
 
     if (!file)
     {
-        ModuleBase::WARNING_QUIT("H_TDDFT_pw::current_step_info", "No Restart_td.dat!");
+        ModuleBase::WARNING_QUIT("H_TDDFT_pw::current_step_info", "No Restart_td.txt!");
     }
 
     file >> istep;
@@ -104,7 +104,7 @@ void H_TDDFT_pw::cal_fixed_v(double* vl_pseudo)
 {
     ModuleBase::TITLE("H_TDDFT_pw", "cal_fixed_v");
 
-    // skip if not length gague
+    // skip if not length gauge
     if (stype != 0)
     {
         return;
diff --git a/source/source_io/output_log.cpp b/source/source_io/output_log.cpp
@@ -350,11 +350,11 @@ void write_head(std::ofstream& ofs, const int& istep, const int& iter, const std
 void write_head_td(std::ofstream& ofs, const int& istep, const int& estep, const int& iter, const std::string& basisname)
 {
     ofs << "\n";
-    ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
+    ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
     ofs << " --> IONIC RELAXATION STEP=" << std::setw(6) << istep+1
         << " ELECTRON PROPAGATION STEP=" << std::setw(6) << estep
         << "  ELECTRONIC ITERATION STEP=" << std::setw(6) << iter << "\n"; 
-    ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
+    ofs << " ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<< std::endl;
 
 //    ofs << "\n " << basisname << " ALGORITHM --------------- ION=" << std::setw(4) << istep + 1
 //                << "  ELEC=" << std::setw(4) << estep << "  iter=" << std::setw(4)  << iter << "--------------------------------\n";
diff --git a/source/source_io/td_current_io.cpp b/source/source_io/td_current_io.cpp
@@ -58,7 +58,7 @@ void ModuleIO::write_current(const UnitCell& ucell,
     {
         if (TD_info::td_vel_op == nullptr)
         {
-            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!");
+            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!");
         }
         for (int dir = 0; dir < 3; dir++)
         {
@@ -250,7 +250,7 @@ void ModuleIO::cal_tmp_DM_k(const UnitCell& ucell,
                 double arg_td = 0.0;
                 if(elecstate::H_TDDFT_pw::stype == 2)
                 {
-                    //cal tddft phase for hybrid gague
+                    //cal tddft phase for hybrid gauge
                     const int iat1 = tmp_ap_real.get_atom_i();
                     const int iat2 = tmp_ap_real.get_atom_j();
                     ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);
@@ -320,7 +320,7 @@ void ModuleIO::cal_tmp_DM_k(const UnitCell& ucell,
                     if(elecstate::H_TDDFT_pw::stype == 2)
                     {
                         //new
-                        //cal tddft phase for mixing gague
+                        //cal tddft phase for mixing gauge
                         const int iat1 = tmp_ap_real.get_atom_i();
                         const int iat2 = tmp_ap_real.get_atom_j();
                         ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);
@@ -424,7 +424,7 @@ void ModuleIO::write_current_eachk(const UnitCell& ucell,
     {
         if (TD_info::td_vel_op == nullptr)
         {
-            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!");
+            ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!");
         }
         for (int dir = 0; dir < 3; dir++)
         {
diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp
@@ -301,7 +301,6 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_FALSE(param.inp.noncolin);
     EXPECT_FALSE(param.inp.lspinorb);
     EXPECT_DOUBLE_EQ(param.inp.soc_lambda, 1.0);
-    EXPECT_DOUBLE_EQ(param.inp.td_force_dt, 0.02);
     EXPECT_EQ(param.inp.td_vext, 0);
     EXPECT_EQ(param.inp.propagator, 0);
     EXPECT_EQ(param.inp.td_stype, 0);
diff --git a/source/source_io/test/support/INPUT b/source/source_io/test/support/INPUT
@@ -295,7 +295,6 @@ exx_opt_orb_ecut               0 #
 exx_opt_orb_tolerence          0 #
 
 #Parameters (16.tddft)
-td_force_dt                    0.02 #time of force change
 td_vext                        0 #add extern potential or not
 td_vext_dire                   1 #extern potential direction
 td_propagator                     0 # method of propagator
diff --git a/source/source_io/test_serial/read_input_test.cpp b/source/source_io/test_serial/read_input_test.cpp
@@ -33,6 +33,7 @@ namespace Global_File
 void make_dir_out(const std::string& suffix,
                   const std::string& calculation,
                   const bool& out_dir,
+                  const bool& out_wfc_dir,
                   const int rank,
                   const bool& restart,
                   const bool out_alllog)
diff --git a/source/source_lcao/module_operator_lcao/td_pot_hybrid.cpp b/source/source_lcao/module_operator_lcao/td_pot_hybrid.cpp
@@ -238,7 +238,7 @@ void hamilt::TD_pot_hybrid<hamilt::OperatorLCAO<TK, TR>>::init_td()
 template <typename TK, typename TR>
 void hamilt::TD_pot_hybrid<hamilt::OperatorLCAO<TK, TR>>::update_td()
 {
-    //std::cout<<"hybrid gague" <<std::endl;
+    //std::cout<<"hybrid gauge" <<std::endl;
     this->cart_At = TD_info::td_vel_op->cart_At;
     //std::cout<<"At: "<< TD_info::td_vel_op->cart_At[0] <<" "<<TD_info::td_vel_op->cart_At[1]<<" "<<TD_info::td_vel_op->cart_At[2]<<" "<<std::endl;
     Et = elecstate::H_TDDFT_pw::Et;
diff --git a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt
@@ -9,6 +9,9 @@ AddTest(
   ../../../source_basis/module_ao/parallel_orbitals.cpp 
   ../../../source_basis/module_ao/ORB_atomic_lm.cpp
   tmp_mocks.cpp ../../../source_hamilt/operator.cpp
+  ../../../source_lcao/module_rt/td_info.cpp
+  ../../../source_lcao/module_rt/td_folding.cpp
+  ../../../source_estate/module_pot/H_TDDFT_pw.cpp
 )
 
 AddTest(
@@ -19,6 +22,9 @@ AddTest(
   ../../../source_basis/module_ao/parallel_orbitals.cpp 
   ../../../source_basis/module_ao/ORB_atomic_lm.cpp
   tmp_mocks.cpp ../../../source_hamilt/operator.cpp
+  ../../../source_lcao/module_rt/td_info.cpp
+  ../../../source_lcao/module_rt/td_folding.cpp
+  ../../../source_estate/module_pot/H_TDDFT_pw.cpp
 )
 
 AddTest(
diff --git a/source/source_lcao/module_rt/td_folding.cpp b/source/source_lcao/module_rt/td_folding.cpp
@@ -18,7 +18,7 @@ void TD_info::folding_HR_td(const hamilt::HContainer<TR>& hR,
             const ModuleBase::Vector3<int> r_index = tmp.get_R_index(ir);
 
             //new
-            //cal tddft phase for hybrid gague
+            //cal tddft phase for hybrid gauge
             const int iat1 = tmp.get_atom_i();
             const int iat2 = tmp.get_atom_j();
             ModuleBase::Vector3<double> dtau = ucell->cal_dtau(iat1, iat2, r_index);
diff --git a/source/source_lcao/module_rt/td_info.cpp b/source/source_lcao/module_rt/td_info.cpp
@@ -28,11 +28,11 @@ TD_info::TD_info(const UnitCell* ucell_in)
     if(PARAM.inp.mdp.md_restart)
     {
         std::stringstream ssc;
-        ssc << PARAM.globalv.global_readin_dir << "Restart_td.dat";
+        ssc << PARAM.globalv.global_readin_dir << "Restart_td.txt";
         std::ifstream file(ssc.str().c_str());
         if (!file)
         {
-            ModuleBase::WARNING_QUIT("TD_info::TD_info", "No Restart_td.dat!");
+            ModuleBase::WARNING_QUIT("TD_info::TD_info", "No Restart_td.txt!");
         }
         file >> estep_shift;
         //std::cout<<"estep_shift"<<estep_shift<<std::endl;
@@ -164,10 +164,10 @@ void TD_info::out_restart_info(const int nstep,
     if (GlobalV::MY_RANK == 0)
     {
         // open file
-        std::string outdir = PARAM.globalv.global_out_dir + "Restart_td.dat";
+        std::string outdir = PARAM.globalv.global_out_dir + "Restart_td.txt";
         std::ofstream outFile(outdir);
         if (!outFile) {
-            ModuleBase::WARNING_QUIT("out_restart_info", "no Restart_td.dat!");
+            ModuleBase::WARNING_QUIT("out_restart_info", "no Restart_td.txt!");
         }
         // write data
         outFile << nstep << std::endl;
diff --git a/source/source_lcao/module_rt/td_info.h b/source/source_lcao/module_rt/td_info.h
@@ -58,7 +58,7 @@ class TD_info
     }
 
 
-    // folding HR to hk, for hybrid gague
+    // folding HR to hk, for hybrid gauge
     template<typename TR>
     void folding_HR_td(const hamilt::HContainer<TR>& hR,
                 std::complex<double>* hk,
diff --git a/source/source_lcao/module_rt/velocity_op.cpp b/source/source_lcao/module_rt/velocity_op.cpp
@@ -19,7 +19,7 @@ Velocity_op<TR>::Velocity_op(const UnitCell* ucell_in,
                       const TwoCenterIntegrator* intor)
     : ucell(ucell_in), paraV(paraV) , orb_(orb), intor_(intor)
 {   
-    // for length gague, the A(t) = 0 for all the time.
+    // for length gauge, the A(t) = 0 for all the time.
     this->cart_At = ModuleBase::Vector3<double>(0,0,0);
     this->initialize_grad_term(GridD_in, paraV);
     this->initialize_vcomm_r(GridD_in, paraV);

Original file line number	Diff line number	Diff line change
`@@ -45,7 +45,7 @@ double H_TDDFT_pw::lcut2;`
`45`	`45`	`// velocity gauge`
`46`	`46`	`ModuleBase::Vector3<double> H_TDDFT_pw::At;`
`47`	`47`	`ModuleBase::Vector3<double> H_TDDFT_pw::At_laststep;`
`48`		`-// hybrid gague`
	`48`	`+// hybrid gauge`
`49`	`49`	`ModuleBase::Vector3<double> H_TDDFT_pw::Et;`
`50`	`50`	`// time domain parameters`
`51`	`51`
`@@ -85,12 +85,12 @@ std::vector<double> H_TDDFT_pw::heavi_amp; // Ry/bohr`
`85`	`85`	`void H_TDDFT_pw::current_step_info(const std::string& file_dir, int& istep)`
`86`	`86`	`{`
`87`	`87`	`std::stringstream ssc;`
`88`		`- ssc << file_dir << "Restart_td.dat";`
	`88`	`+ ssc << file_dir << "Restart_td.txt";`
`89`	`89`	`std::ifstream file(ssc.str().c_str());`
`90`	`90`
`91`	`91`	`if (!file)`
`92`	`92`	`{`
`93`		`- ModuleBase::WARNING_QUIT("H_TDDFT_pw::current_step_info", "No Restart_td.dat!");`
	`93`	`+ ModuleBase::WARNING_QUIT("H_TDDFT_pw::current_step_info", "No Restart_td.txt!");`
`94`	`94`	`}`
`95`	`95`
`96`	`96`	`file >> istep;`
`@@ -104,7 +104,7 @@ void H_TDDFT_pw::cal_fixed_v(double* vl_pseudo)`
`104`	`104`	`{`
`105`	`105`	`ModuleBase::TITLE("H_TDDFT_pw", "cal_fixed_v");`
`106`	`106`
`107`		`- // skip if not length gague`
	`107`	`+ // skip if not length gauge`
`108`	`108`	`if (stype != 0)`
`109`	`109`	`{`
`110`	`110`	`return;`
Original file line number	Diff line number	Diff line change
`@@ -58,7 +58,7 @@ void ModuleIO::write_current(const UnitCell& ucell,`
`58`	`58`	`{`
`59`	`59`	`if (TD_info::td_vel_op == nullptr)`
`60`	`60`	`{`
`61`		`- ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!");`
	`61`	`+ ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!");`
`62`	`62`	`}`
`63`	`63`	`for (int dir = 0; dir < 3; dir++)`
`64`	`64`	`{`
`@@ -250,7 +250,7 @@ void ModuleIO::cal_tmp_DM_k(const UnitCell& ucell,`
`250`	`250`	`double arg_td = 0.0;`
`251`	`251`	`if(elecstate::H_TDDFT_pw::stype == 2)`
`252`	`252`	`{`
`253`		`- //cal tddft phase for hybrid gague`
	`253`	`+ //cal tddft phase for hybrid gauge`
`254`	`254`	`const int iat1 = tmp_ap_real.get_atom_i();`
`255`	`255`	`const int iat2 = tmp_ap_real.get_atom_j();`
`256`	`256`	`ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);`
`@@ -320,7 +320,7 @@ void ModuleIO::cal_tmp_DM_k(const UnitCell& ucell,`
`320`	`320`	`if(elecstate::H_TDDFT_pw::stype == 2)`
`321`	`321`	`{`
`322`	`322`	`//new`
`323`		`- //cal tddft phase for mixing gague`
	`323`	`+ //cal tddft phase for mixing gauge`
`324`	`324`	`const int iat1 = tmp_ap_real.get_atom_i();`
`325`	`325`	`const int iat2 = tmp_ap_real.get_atom_j();`
`326`	`326`	`ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, r_index);`
`@@ -424,7 +424,7 @@ void ModuleIO::write_current_eachk(const UnitCell& ucell,`
`424`	`424`	`{`
`425`	`425`	`if (TD_info::td_vel_op == nullptr)`
`426`	`426`	`{`
`427`		`- ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!");`
	`427`	`+ ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!");`
`428`	`428`	`}`
`429`	`429`	`for (int dir = 0; dir < 3; dir++)`
`430`	`430`	`{`
Original file line number	Diff line number	Diff line change
`@@ -238,7 +238,7 @@ void hamilt::TD_pot_hybrid<hamilt::OperatorLCAO<TK, TR>>::init_td()`
`238`	`238`	`template <typename TK, typename TR>`
`239`	`239`	`void hamilt::TD_pot_hybrid<hamilt::OperatorLCAO<TK, TR>>::update_td()`
`240`	`240`	`{`
`241`		`- //std::cout<<"hybrid gague" <<std::endl;`
	`241`	`+ //std::cout<<"hybrid gauge" <<std::endl;`
`242`	`242`	`this->cart_At = TD_info::td_vel_op->cart_At;`
`243`	`243`	`//std::cout<<"At: "<< TD_info::td_vel_op->cart_At[0] <<" "<<TD_info::td_vel_op->cart_At[1]<<" "<<TD_info::td_vel_op->cart_At[2]<<" "<<std::endl;`
`244`	`244`	`Et = elecstate::H_TDDFT_pw::Et;`