add iter and itep into the output wave function file name in pw basis, change out_interval to out_freq_ion

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -163,7 +163,7 @@
     - [out\_mul](#out_mul)
     - [out\_app\_flag](#out_app_flag)
     - [out\_ndigits](#out_ndigits)
-    - [out\_interval](#out_interval)
+    - [out\_freq\_ion](#out_freq_ion)
     - [out\_element\_info](#out_element_info)
     - [restart\_save](#restart_save)
     - [rpa](#rpa)
@@ -1655,7 +1655,7 @@ These variables are used to control the output of properties.
 
   In EXX(exact exchange) calculations, (i.e. *[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0* or *[rpa](#rpa)==True*), the Hexx(R) files will be output in the folder `OUT.${suffix}` too, which can be read in NSCF calculation.
 
-  In molecular dynamics simulations, the output frequency is controlled by [out_interval](#out_interval).
+  In molecular dynamics simulations, the output frequency is controlled by [out_freq_ion](#out_freq_ion).
 - **Default**: 0 3
 - **Note**: In the 3.10-LTS version, the file names are SPIN1_CHG.cube and SPIN1_CHG_INI.cube, etc. 
 
@@ -1693,7 +1693,7 @@ These variables are used to control the output of properties.
     - nspin = 2: `pots1_ini.cube` and `pots2_ini.cube`; 
     - nspin = 4: `pots1_ini.cube`, `pots2_ini.cube`, `pots3_ini.cube`, and `pots4_ini.cube`
 
-  In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval).
+  In molecular dynamics calculations, the output frequency is controlled by [out_freq_ion](#out_freq_ion).
 - **Default**: 0
 - **Note**: In the 3.10-LTS version, the file names are SPIN1_POT.cube and SPIN1_POT_INI.cube, etc. 
 
@@ -1749,7 +1749,7 @@ These variables are used to control the output of properties.
 
   The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set).
 
-  Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag).
+  Also controled by [out_freq_ion](#out_freq_ion) and [out_app_flag](#out_app_flag).
 - **Default**: False
 - **Note**: In the 3.10-LTS version, the file names are WFC_NAO_GAMMA1_ION1.txt and WFC_NAO_K1_ION1.txt, etc.
 
@@ -1826,7 +1826,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean \[Integer\](optional)
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to print the upper triangular part of the Hamiltonian matrices and overlap matrices for each k-point into files in the directory `OUT.${suffix}`. The second number controls precision. For more information, please refer to [hs_matrix.md](../elec_properties/hs_matrix.md#out_mat_hs). Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag).
+- **Description**: Whether to print the upper triangular part of the Hamiltonian matrices and overlap matrices for each k-point into files in the directory `OUT.${suffix}`. The second number controls precision. For more information, please refer to [hs_matrix.md](../elec_properties/hs_matrix.md#out_mat_hs). Also controled by [out_freq_ion](#out_freq_ion) and [out_app_flag](#out_app_flag).
   - For gamma only case:
     - nspin = 1: `hks1_nao.txt` for the Hamiltonian matrix and `sks1_nao.txt` for the overlap matrix;
     - nspin = 2: `hks1_nao.txt` and `hks2_nao.txt` for the Hamiltonian matrix and `sks1_nao.txt` for the overlap matrix. Note that the code will not output `sks2_nao.txt` because it is the same as `sks1_nao.txt`;
@@ -1870,7 +1870,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (not gamma-only algorithm)
-- **Description**: Generate files containing the kinetic energy matrix $T(R)$. The format will be the same as the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ as mentioned in [out_mat_hs2](#out_mat_hs2). The name of the files will be `trs1_nao.csr` and so on. Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag).
+- **Description**: Generate files containing the kinetic energy matrix $T(R)$. The format will be the same as the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ as mentioned in [out_mat_hs2](#out_mat_hs2). The name of the files will be `trs1_nao.csr` and so on. Also controled by [out_freq_ion](#out_freq_ion) and [out_app_flag](#out_app_flag).
 - **Default**: False
 - **Unit**: Ry
 - **Note**: In the 3.10-LTS version, the file name is data-TR-sparse_SPIN0.csr. 
@@ -1879,7 +1879,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (not gamma-only algorithm)
-- **Description**: Whether to print files containing the derivatives of the Hamiltonian matrix. The format will be the same as the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ as mentioned in [out_mat_hs2](#out_mat_hs2). The name of the files will be `dhrxs1_nao.csr`, `dhrys1_nao.csr`, `dhrzs1_nao.csr` and so on. Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag).
+- **Description**: Whether to print files containing the derivatives of the Hamiltonian matrix. The format will be the same as the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ as mentioned in [out_mat_hs2](#out_mat_hs2). The name of the files will be `dhrxs1_nao.csr`, `dhrys1_nao.csr`, `dhrzs1_nao.csr` and so on. Also controled by [out_freq_ion](#out_freq_ion) and [out_app_flag](#out_app_flag).
 - **Default**: False
 - **Unit**: Ry/Bohr
 - **Note**: In the 3.10-LTS version, the file name is data-dHRx-sparse_SPIN0.csr and so on.
@@ -1888,7 +1888,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (not gamma-only algorithm)
-- **Description**: Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix $dH(R)$ as mentioned in [out_mat_dh](#out_mat_dh). The name of the files will be `dsrxs1.csr` and so on. Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag). This feature can be used with `calculation get_s`.
+- **Description**: Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix $dH(R)$ as mentioned in [out_mat_dh](#out_mat_dh). The name of the files will be `dsrxs1.csr` and so on. Also controled by [out_freq_ion](#out_freq_ion) and [out_app_flag](#out_app_flag). This feature can be used with `calculation get_s`.
 - **Default**: False
 - **Unit**: Ry/Bohr
 - **Note**: In the 3.10-LTS version, the file name is data-dSRx-sparse_SPIN0.csr and so on.
@@ -1936,7 +1936,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to print the Mulliken population analysis result into `OUT.${suffix}/mulliken.txt`. In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval).
+- **Description**: Whether to print the Mulliken population analysis result into `OUT.${suffix}/mulliken.txt`. In molecular dynamics calculations, the output frequency is controlled by [out_freq_ion](#out_freq_ion).
 - **Default**: False
 
 ### out_app_flag
@@ -1953,7 +1953,7 @@ These variables are used to control the output of properties.
 - **Description**: Controls the length of decimal part of output data, such as charge density, Hamiltonian matrix, Overlap matrix and so on.
 - **Default**: 8
 
-### out_interval
+### out_freq_ion
 
 - **Type**: Integer
 - **Description**: After self-consistent-field calculations, control the interval of ionic movements for printing properties. These properties cover charge density, local potential, electrostatic potential, Hamiltonian matrix, overlap matrix, density matrix, Mulliken population analysis and so on.
@@ -2025,7 +2025,7 @@ These variables are used to control the output of properties.
   The second integer controls the precision of the kinetic energy density output, if not given, will use `3` as default. For purpose restarting from this file and other high-precision involved calculation, recommend to use `10`.
 
   ---
-  In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval).
+  In molecular dynamics calculations, the output frequency is controlled by [out_freq_ion](#out_freq_ion).
 - **Default**: 0 3
 
 ### out_spillage

source/source_esolver/esolver_fp.cpp

@@ -162,7 +162,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso
     // 3) update delta_rho for charge extrapolation
     CE.update_delta_rho(ucell, &(this->chr), &(this->sf));
 
-    if (istep % PARAM.inp.out_interval == 0)
+    if (istep % PARAM.inp.out_freq_ion == 0)
     {
         // 4) write charge density
         if (PARAM.inp.out_chg[0] > 0)

source/source_esolver/esolver_ks.cpp

@@ -557,7 +557,7 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
     ESolver_FP::after_scf(ucell, istep, conv_esolver);
 
     // 3) write eigenvalues
-    if (istep % PARAM.inp.out_interval == 0)
+    if (istep % PARAM.inp.out_freq_ion == 0)
     {
 //        elecstate::print_eigenvalue(this->pelec->ekb,this->pelec->wg,this->pelec->klist,GlobalV::ofs_running);
     }

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -524,7 +524,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
     std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot <<std::endl;
 
     // (4) output file for restart
-    if(istep % PARAM.inp.out_interval == 0)
+    if(istep % PARAM.inp.out_freq_ion == 0)
     {
         td_p->out_restart_info(istep, elecstate::H_TDDFT_pw::At, elecstate::H_TDDFT_pw::At_laststep);
     }

source/source_esolver/esolver_ks_pw.cpp

@@ -643,25 +643,37 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
 
     //----------------------------------------------------------
     // 3) Print out electronic wavefunctions in pw basis
+    // we only print information every few ionic steps
     //----------------------------------------------------------
-    if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
-    {
-        ModuleIO::write_wfc_pw(GlobalV::KPAR,
-                               GlobalV::MY_POOL,
-                               GlobalV::MY_RANK,
-                               PARAM.inp.nbands,
-                               PARAM.inp.nspin,
-                               PARAM.globalv.npol,
-                               GlobalV::RANK_IN_POOL,
-                               GlobalV::NPROC_IN_POOL,
-                               PARAM.inp.out_wfc_pw,
-                               PARAM.inp.ecutwfc,
-                               PARAM.globalv.global_out_dir,
-                               this->psi[0],
-                               this->kv,
-                               this->pw_wfc,
-                               GlobalV::ofs_running);
-    }
+	if (istep % PARAM.inp.out_freq_ion == 0)
+	{
+		if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
+		{
+			// if iter_in = -1, iter will not appera in file name
+			int iter_in = -1;
+			if(iter % PARAM.inp.out_freq_elec == 0)
+			{
+				iter_in = iter;
+			}
+
+			ModuleIO::write_wfc_pw(istep, iter_in, 
+					GlobalV::KPAR,
+					GlobalV::MY_POOL,
+					GlobalV::MY_RANK,
+					PARAM.inp.nbands,
+					PARAM.inp.nspin,
+					PARAM.globalv.npol,
+					GlobalV::RANK_IN_POOL,
+					GlobalV::NPROC_IN_POOL,
+					PARAM.inp.out_wfc_pw,
+					PARAM.inp.ecutwfc,
+					PARAM.globalv.global_out_dir,
+					this->psi[0],
+					this->kv,
+					this->pw_wfc,
+					GlobalV::ofs_running);
+		}
+	}
 
     //----------------------------------------------------------
     // 4) check if oscillate for delta_spin method
@@ -748,23 +760,6 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
                               &this->chr);
     }
 
-    // tmp 2025-05-17, mohan note
-    ModuleIO::write_wfc_pw(GlobalV::KPAR,
-                           GlobalV::MY_POOL,
-                           GlobalV::MY_RANK,
-                           PARAM.inp.nbands,
-                           PARAM.inp.nspin,
-                           PARAM.globalv.npol,
-                           GlobalV::RANK_IN_POOL,
-                           GlobalV::NPROC_IN_POOL,
-                           PARAM.inp.out_wfc_pw,
-                           PARAM.inp.ecutwfc,
-                           PARAM.globalv.global_out_dir,
-                           this->psi[0],
-                           this->kv,
-                           this->pw_wfc,
-                           GlobalV::ofs_running);
-
     //------------------------------------------------------------------
     //! 5) calculate Wannier functions in pw basis
     //------------------------------------------------------------------

source/source_esolver/lcao_after_scf.cpp

@@ -26,9 +26,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 		ModuleBase::WARNING_QUIT("ModuleIO::ctrl_output_lcao","pelec does not exist");
 	}
 
-    if(istep % PARAM.inp.out_interval == 0)
+    if(istep % PARAM.inp.out_freq_ion == 0)
     {
-
         ModuleIO::ctrl_output_lcao<TK, TR>(ucell, 
 				this->kv,
 				estate, 

source/source_io/filename.cpp

@@ -16,7 +16,8 @@ std::string filename_output(
 			const int out_type,
 			const bool out_app_flag,
 			const bool gamma_only,
-			const int istep)
+			const int istep,
+            const int iter)
 {
     // output filename = "{PARAM.globalv.global_out_dir}/property{s}{spin index}
     // {k(optional)}{k-point index}{g(optional)}{geometry index1}{_basis(nao|pw)} 
@@ -44,9 +45,10 @@ std::string filename_output(
 	// ik0 is the k-point index, starting from 0
 	int ik0 = ik2iktot[ik_local];
 
+	// spin part
+	std::string spin_block;
 	if(nspin == 1)
 	{
-		is0 = 1;
 	}
 	else if(nspin == 2)
 	{
@@ -60,15 +62,14 @@ std::string filename_output(
 		{
 			is0 = 1;
 		}
+        spin_block = "s" + std::to_string(is0);
 	}
 	else if(nspin==4)
 	{
-		is0 = 12;
+		is0 = 4;
+        spin_block = "s" + std::to_string(is0);
 	}
 
-	// spin part
-	std::string spin_block;
-    spin_block = "s" + std::to_string(is0);
 
     // k-point part
     std::string kpoint_block;
@@ -83,7 +84,12 @@ std::string filename_output(
 
     std::string istep_block
         = (istep >= 0 && (!out_app_flag))
-              ? "g" + std::to_string(istep + 1)
+              ? "g" + std::to_string(istep + 1) // istep starts from 0
+              : ""; // only when istep >= 0 and out_app_flag is false will write each wfc to a separate file
+
+    std::string iter_block
+        = (iter >= 0 && (!out_app_flag))
+              ? "e" + std::to_string(iter) // iter starts from 1
               : ""; // only when istep >= 0 and out_app_flag is false will write each wfc to a separate file
 
     std::string suffix_block;
@@ -102,8 +108,8 @@ std::string filename_output(
     }
 
     std::string fn_out
-        = directory + property + spin_block + kpoint_block 
-          + istep_block + "_" + basis + suffix_block;
+        = directory + property + kpoint_block + spin_block
+          + istep_block + iter_block + "_" + basis + suffix_block;
 
     return fn_out;
 }

source/source_io/filename.h

@@ -19,6 +19,7 @@ namespace ModuleIO
  * @param out_app_flag: whether to append to existing file.
  * @param gamma_only: gamma_only algorithm or not.
  * @param istep: index of the ion step starting from 0. If < 0, the step number is not included in the file name.
+ * @param iter: index of the electronic step starting from 0. If < 0, the step number is not included in the file name. 
  * @return The generated filename.
  */
 std::string filename_output(
@@ -32,7 +33,8 @@ std::string filename_output(
             const int out_type,
 			const bool out_app_flag,
 			const bool gamma_only,
-			const int istep=-1);
+			const int istep=-1,
+            const int iter=-1);
 
 }
 #endif

source/source_io/get_wf_lcao.cpp

@@ -203,7 +203,10 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     }
 
-    ModuleIO::write_wfc_pw(GlobalV::KPAR,
+
+    const int iter = -1; // -1 means electronic iteration number will not appear in file name
+    const int istep = -1; // -1 means ionic iteration number will not appear in file name
+    ModuleIO::write_wfc_pw(istep, iter, GlobalV::KPAR,
                            GlobalV::MY_POOL,
                            GlobalV::MY_RANK,
                            nbands,
@@ -366,7 +369,9 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     }
 
-    ModuleIO::write_wfc_pw(GlobalV::KPAR,
+    const int iter = -1; // -1 means electronic iteration number will not appear in file name
+    const int istep = -1; // -1 means ionic iteration number will not appear in file name
+    ModuleIO::write_wfc_pw(istep, iter, GlobalV::KPAR,
                            GlobalV::MY_POOL,
                            GlobalV::MY_RANK,
                            nbands,

source/source_io/module_parameter/input_parameter.h

@@ -361,9 +361,8 @@ struct Input_para
         = {}; ///< the number of basis functions for each atom type used in FHI-aims (for benchmark)
     // ==============   #Parameters (11.Output) ===========================
     bool out_stru = false;                ///< outut stru file each ion step
-    int out_freq_elec = 0;                ///< the frequency of electronic iter to output charge and wavefunction
-    int out_freq_ion = 0;                 ///< the frequency ( >= 0 ) of ionic step to output charge density;
-                                          ///< 0: output only when ion steps are finished
+    int out_freq_elec = -1;               ///< print information every few electronic steps 
+    int out_freq_ion = -1;                ///< print information every few ionic steps 
     std::vector<int> out_chg = {0, 3};    ///< output charge density. 0: no; 1: yes
     std::vector<int> out_xc_r = {-1, 3};  ///< output xc(r). -1: no; >=0: output the order of xc(r)
     int out_pot = 0;                      ///< yes or no
@@ -388,7 +387,6 @@ struct Input_para
                                   ///< KS-orbital representation.
     bool out_mat_xc2 = false;     ///< output exchange-correlation matrix Vxc(R) in NAO representation.
     bool out_eband_terms = false; ///< output the band energy terms separately
-    int out_interval = 1;
     bool out_app_flag = true; ///< whether output r(R), H(R), S(R), T(R), and dH(R) matrices
                               ///< in an append manner during MD liuyu 2023-03-20
     int out_ndigits = 8;      ///< Assuming 8 digits precision is needed for matrices output