Add a new parameter out_freq_td

Author: AsTonyshment

docs/advanced/input_files/input-main.md

@@ -135,6 +135,7 @@
     - [cell\_factor](#cell_factor)
   - [Output Variables](#variables-related-to-output-information)
     - [out\_freq\_ion](#out_freq_ion)
+    - [out\_freq\_td](#out_freq_td)
     - [out\_freq\_elec](#out_freq_elec)
     - [out\_chg](#out_chg)
     - [out\_pot](#out_pot)
@@ -535,7 +536,7 @@ These variables are used to control general system parameters.
   - ofdft: orbital-free density functional theory
   - tdofdft: time-dependent orbital-free density functional theory
   - sdft: [stochastic density functional theory](#electronic-structure-sdft)
-  - tddft: real-time time-dependent density functional theory (TDDFT)
+  - tddft: real-time time-dependent density functional theory (RT-TDDFT)
   - lj: Leonard Jones potential
   - dp: DeeP potential, see details in [md.md](../md.md#dpmd)
   - nep: Neuroevolution Potential, see details in [md.md](../md.md#nep)
@@ -1688,15 +1689,22 @@ These variables are used to control the output of properties.
 ### out_freq_ion
 
 - **Type**: Integer
-- **Description**: Control the interval to print information every few ion steps. These properties cover charge density, local potential, electrostatic potential, Hamiltonian matrix, overlap matrix, density matrix, Mulliken population analysis and so on.
+- **Description**: Controls the output interval in **ionic steps**. When set to a positive integer $N$, information such as charge density, local potential, electrostatic potential, Hamiltonian matrix, overlap matrix, density matrix, and Mulliken population analysis is printed every $N$ ionic steps.
 - **Default**: 0
-- **Note**: The integer indicates to print information every 'out_freq_ion' ion steps. 
+- **Note**: In RT-TDDFT calculations, this parameter is temporarily inactive; output frequency is instead controlled by [`out_freq_td`](#out_freq_td)—see its description for details.
+
+### out_freq_td
+
+- **Type**: Integer
+- **Description**: Controls the output interval in **completed electronic evolution steps** during RT-TDDFT calculations. When set to a positive integer $N$, detailed information (see [`out_freq_ion`](#out_freq_ion)) is printed every $N$ electron time-evolution steps (i.e., every $N$ `STEP OF ELECTRON EVOLVE`).
+- **Default**: 0
+- **Note**: This parameter is **only active in RT-TDDFT mode** (`esolver_type = tddft`). It has no effect in ground-state calculations.
 
 ### out_freq_elec
 
 - **Type**: Integer
-- **Description**: Output the charge density (only binary format, controlled by [out_chg](#out_chg)), wavefunction (controlled by [out_wfc_pw](#out_wfc_pw)) per `out_freq_elec` electronic iterations. Note that they are always output when converged or reach the maximum iterations [scf_nmax](#scf_nmax).
-- **Default**: [scf_nmax](#scf_nmax)
+- **Description**: Output the charge density (only binary format, controlled by [`out_chg`](#out_chg)), wavefunction (controlled by [`out_wfc_pw`](#out_wfc_pw)) per `out_freq_elec` electronic iterations. Note that they are always output when converged or reach the maximum iterations [`scf_nmax`](#scf_nmax).
+- **Default**: [`scf_nmax`](#scf_nmax)
 
 ### out_chg
 

source/source_esolver/esolver_fp.cpp

@@ -95,7 +95,7 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
     return;
 }
 
-void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)
+void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver)
 {
     ModuleBase::TITLE("ESolver_FP", "after_scf");
 
@@ -109,9 +109,15 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso
     CE.update_delta_rho(ucell, &(this->chr), &(this->sf));
 
     //! print out charge density, potential, elf, etc.
-	ModuleIO::ctrl_output_fp(ucell, this->pelec, this->pw_big, this->pw_rhod, 
-			this->chr, this->solvent, this->Pgrid, istep); 
-
+    ModuleIO::ctrl_output_fp(ucell,
+                             this->pelec,
+                             this->pw_big,
+                             this->pw_rhod,
+                             this->chr,
+                             this->solvent,
+                             this->Pgrid,
+                             istep,
+                             totstep);
 }
 
 void ESolver_FP::before_scf(UnitCell& ucell, const int istep)

source/source_esolver/esolver_fp.h

@@ -43,7 +43,9 @@ class ESolver_FP: public ESolver
   protected:
     virtual void before_scf(UnitCell& ucell, const int istep);
 
-    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver);
+    // totstep is only used in RT-TDDFT, representing the number of completed electronic iterations
+    // for ground-state DFT, totstep == istep
+    virtual void after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver);
 
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool &conv_esolver);
 

source/source_esolver/esolver_ks.cpp

@@ -169,7 +169,7 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     } // end scf iterations
 
 	// 7) after scf
-    this->after_scf(ucell, istep, conv_esolver);
+    this->after_scf(ucell, istep, istep, conv_esolver);
 
     ModuleBase::timer::tick(this->classname, "runner");
     return;
@@ -306,7 +306,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
 
 //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
 template <typename T, typename Device>
-void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)
+void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver)
 {
     ModuleBase::TITLE("ESolver_KS", "after_scf");
 
@@ -320,14 +320,13 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
 */
 
     // 2) call after_scf() of ESolver_FP
-    ESolver_FP::after_scf(ucell, istep, conv_esolver);
+    ESolver_FP::after_scf(ucell, istep, totstep, conv_esolver);
 
     // 3) write eigenvalues and occupations to eig_occ.txt
-    ModuleIO::write_eig_file(this->pelec->ekb, this->pelec->wg, this->kv, istep);
+    ModuleIO::write_eig_file(this->pelec->ekb, this->pelec->wg, this->kv, totstep);
 
     // 4) write band information to band.txt
     ModuleIO::write_bands(PARAM.inp, this->pelec->ekb, this->kv);
-
 }
 
 template <typename T, typename Device>

source/source_esolver/esolver_ks.h

@@ -45,7 +45,9 @@ class ESolver_KS : public ESolver_FP
     void hamilt2rho(UnitCell& ucell, const int istep, const int iter, const double ethr);
 
     //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
-    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
+    virtual void after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver) override;
+    // totstep is only used in RT-TDDFT, representing the number of completed electronic iterations
+    // for ground-state DFT, totstep == istep
 
     //! Hamiltonian
     hamilt::Hamilt<T, Device>* p_hamilt = nullptr;

source/source_esolver/esolver_ks_lcao.cpp

@@ -505,7 +505,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
 }
 
 template <typename TK, typename TR>
-void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)
+void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver)
 {
     ModuleBase::TITLE("ESolver_KS_LCAO", "after_scf");
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");
@@ -523,15 +523,32 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 	}
 
     //! 1) call after_scf() of ESolver_KS
-    ESolver_KS<TK>::after_scf(ucell, istep, conv_esolver);
+    ESolver_KS<TK>::after_scf(ucell, istep, totstep, conv_esolver);
 
     //! 2) output of lcao every few ionic steps
     ModuleIO::ctrl_scf_lcao<TK, TR>(ucell,
-            PARAM.inp, this->kv, this->pelec, this->dmat.dm, this->pv,
-            this->gd, this->psi, hamilt_lcao, this->dftu, this->two_center_bundle_,
-            this->orb_, this->pw_wfc, this->pw_rho, this->pw_big, this->sf,
-            this->rdmft_solver, this->deepks, this->exx_nao, 
-            this->conv_esolver, this->scf_nmax_flag, istep);
+                                    PARAM.inp,
+                                    this->kv,
+                                    this->pelec,
+                                    this->dmat.dm,
+                                    this->pv,
+                                    this->gd,
+                                    this->psi,
+                                    hamilt_lcao,
+                                    this->dftu,
+                                    this->two_center_bundle_,
+                                    this->orb_,
+                                    this->pw_wfc,
+                                    this->pw_rho,
+                                    this->pw_big,
+                                    this->sf,
+                                    this->rdmft_solver,
+                                    this->deepks,
+                                    this->exx_nao,
+                                    this->conv_esolver,
+                                    this->scf_nmax_flag,
+                                    istep,
+                                    totstep);
 
     //! 3) Clean up RA, which is used to serach for adjacent atoms
     if (!PARAM.inp.cal_force && !PARAM.inp.cal_stress)

source/source_esolver/esolver_ks_lcao.h

@@ -53,7 +53,8 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
 
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
-    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
+    // totstep is only used in RT-TDDFT, representing the number of completed electronic iterations
+    virtual void after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver) override;
 
     virtual void others(UnitCell& ucell, const int istep) override;
 

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -107,7 +107,9 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)
     {
         estep_max = PARAM.inp.estep_per_md + 1;
     }
-    // reset laststep matrix and wfc, if any atom cross the boundary
+
+    // Reset laststep matrix and wfc, if any atom cross the boundary
+    // Apply a phase correction to H, S, and psi to keep consistency when atoms cross periodic boundaries
     const size_t len_hs_ik = use_tensor && use_lapack ? PARAM.globalv.nlocal * PARAM.globalv.nlocal : this->pv.nloc;
     module_rt::reset_matrix_boundary(ucell,
                                      this->kv,
@@ -116,6 +118,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)
                                      this->Sk_laststep,
                                      this->psi_laststep,
                                      len_hs_ik);
+
     for (int estep = 0; estep < estep_max; estep++)
     {
         // calculate total time step
@@ -182,7 +185,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)
         //----------------------------------------------------------------
         // 7) after_scf
         //----------------------------------------------------------------
-        this->after_scf(ucell, totstep, conv_esolver);
+        this->after_scf(ucell, istep, totstep, conv_esolver);
         if (!restart_done && PARAM.inp.mdp.md_restart)
         {
             restart_done = true;
@@ -458,12 +461,15 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::store_h_s_psi(UnitCell& ucell,
 }
 
 template <typename TR, typename Device>
-void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)
+void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell,
+                                                  const int istep,
+                                                  const int totstep,
+                                                  const bool conv_esolver)
 {
     ModuleBase::TITLE("ESolver_LCAO_TDDFT", "after_scf");
     ModuleBase::timer::tick(this->classname, "after_scf");
 
-    ESolver_KS_LCAO<std::complex<double>, TR>::after_scf(ucell, istep, conv_esolver);
+    ESolver_KS_LCAO<std::complex<double>, TR>::after_scf(ucell, istep, totstep, conv_esolver);
 
     // Output energy for sub-loop (electronic step)
     std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot << std::endl;
@@ -473,6 +479,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
                                  this->chr.rho_save,
                                  this->chr.rhopw,
                                  istep,
+                                 totstep,
                                  this->psi,
                                  this->pelec,
                                  this->kv,

source/source_esolver/esolver_ks_lcao_tddft.h

@@ -35,7 +35,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
                      int& iter,
                      bool& conv_esolver);
 
-    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
+    virtual void after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver) override;
 
     void print_step();
 

source/source_esolver/esolver_ks_pw.cpp

@@ -355,7 +355,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
 }
 
 template <typename T, typename Device>
-void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)
+void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const int totstep, const bool conv_esolver)
 {
     ModuleBase::TITLE("ESolver_KS_PW", "after_scf");
     ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");
@@ -370,7 +370,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     }
 
     // Call 'after_scf' of ESolver_KS
-    ESolver_KS<T, Device>::after_scf(ucell, istep, conv_esolver);
+    ESolver_KS<T, Device>::after_scf(ucell, istep, totstep, conv_esolver);
 
     // Output quantities
     ModuleIO::ctrl_scf_pw<T, Device>(istep, ucell, this->pelec, this->chr, this->kv, this->pw_wfc,