update output file names of command out_wfc_pw

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1640,7 +1640,8 @@ These variables are used to control the output of properties.
 
 - **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.
-- **Default**: 1
+- **Default**: 0
+- **Note**: If you want to use out_freq_elec, please set out_freq_ion to 1, otherwise out_freq_elec is useless 
 
 ### out_freq_elec
 
@@ -1722,12 +1723,16 @@ These variables are used to control the output of properties.
 
 - **Type**: Integer
 - **Availability**: Output electronic wave functions in plane wave basis, or transform the real-space electronic wave function into plane wave basis (see get_wf option in [calculation](#calculation) with NAO basis)
-- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k}{k-point index}{_pw} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled.
+- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{k}{k-point index}{s}{spin index}{g}{geometry index}{e}{electronic iteration index}{_pw} + {".txt"/".dat"}`. Here, 's' refers to spin but the label will not show up for non-spin-polarized calculations, where s1 means spin up channel while s2 means spin down channel, and 's4' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled.
   - 0: no output
   - 1: (txt format)
-    - non-gamma-only: `wfs1k1_pw.txt` or `wfs1k2_pw.txt`, ...;
+    - non-gamma-only with nspin=1: `wfk1_pw.txt`, `wfk2_pw.txt`, ...;
+    - non-gamma-only with nspin=2: `wfk1s1_pw.txt`, `wfk1s2_pw.txt`, `wfk2s1_pw.txt`, `wfk2s2_pw.txt`, ...;
+    - non-gamma-only with nspin=4: `wfk1s4_pw.txt`, `wfk2s4_pw.txt`, ...;
   - 2: (binary format)
-    - non-gamma-only: `wfs1k1_pw.dat` or `wfs1k2_pw.dat`, ....
+    - non-gamma-only with nspin=1: `wfk1_pw.dat`, `wfk2_pw.dat`, ...;
+    - non-gamma-only with nspin=2: `wfk1s1_pw.dat`, `wfk1s2_pw.dat`, `wfk2s1_pw.dat`, `wfk2s2_pw.dat`, ...;
+    - non-gamma-only with nspin=4: `wfk1s4_pw.dat`, `wfk2s4_pw.dat`, ...;
 - **Default**: 0
 - **Note**: In the 3.10-LTS version, the file names are WAVEFUNC1.dat, WAVEFUNC2.dat, etc. 
 

source/source_esolver/esolver_ks_pw.cpp

@@ -622,14 +622,20 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
 		{
 			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
+				// if iter_in = -1, iter will not appear 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, 
+                int istep_in = istep;
+				if(PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "nscf")
+				{
+                    istep_in = -1;
+				}
+
+				ModuleIO::write_wfc_pw(istep_in, iter_in, 
 						GlobalV::KPAR,
 						GlobalV::MY_POOL,
 						GlobalV::MY_RANK,

source/source_io/test/support/INPUT

@@ -30,14 +30,14 @@ lspinorb                       0 #consider the spin-orbit interaction
 kpar                           1 #devide all processors into kpar groups and k points will be distributed among each group
 bndpar                         1 #devide all processors into bndpar groups and bands will be distributed among each group
 out_freq_elec                  0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged
+out_freq_ion                   0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished
 dft_plus_dmft                  0 #true:DFT+DMFT; false: standard DFT calcullation(default)
 rpa                            0 #true:generate output files used in rpa calculation; false:(default)
 mem_saver                      0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations.
 diago_proc                     4 #the number of procs used to do diagonalization
 nbspline                       -1 #the order of B-spline basis
 soc_lambda                     1 #The fraction of SOC based on scalar relativity (SR) of the pseudopotential
 cal_force                      0 #if calculate the force at the end of the electronic iteration
-out_freq_ion                   0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished
 device                         cpu #the computing device for ABACUS
 
 #Parameters (2.PW)

source/source_io/test/write_wfc_nao_test.cpp

@@ -35,7 +35,7 @@ TEST(GenWfcLcaoFnameTest, OutType1GammaOnlyOutAppFlagTrue)
 			nkstot, out_type, out_app_flag, gamma_only, istep);
 
     // output .txt file when out_type=1
-	std::string expected_output = "wfs1_nao.txt";
+	std::string expected_output = "wf_nao.txt";
 
     EXPECT_EQ(result, expected_output);
 }
@@ -88,7 +88,7 @@ TEST(GenWfcLcaoFnameTest, OutTypeInvalid)
     std::string output = testing::internal::GetCapturedStdout();
 
     // a .txt is chosen if out_type is not 1 or 2
-    std::string expected_output = "wfs1k3_nao.txt";
+    std::string expected_output = "wfk3_nao.txt";
     EXPECT_EQ(result, expected_output);
 }
 

source/source_io/test_serial/read_input_item_test.cpp

@@ -968,14 +968,6 @@ TEST_F(InputTest, Item_test2)
         output = testing::internal::GetCapturedStdout();
         EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
     }
-    { // out_freq_ion
-        auto it = find_label("out_freq_ion", readinput.input_lists);
-        param.input.out_freq_ion = 0;
-        testing::internal::CaptureStdout();
-        EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), "");
-        output = testing::internal::GetCapturedStdout();
-        EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
-    }
     { // dm_to_rho
         auto it = find_label("dm_to_rho", readinput.input_lists);
         param.input.dm_to_rho = true;