chagne eigs1.txt to eig.txt, change eig.txt to eig_occ.txt

Author: mohanchen

docs/advanced/input_files/input-main.md

@@ -1781,7 +1781,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean \[Integer\](optional)
 - **Description**: Whether to output the eigenvalues of the Hamiltonian matrix (in eV) into the running log during electronic iterations and into a file at the end of calculations. The former can be used with the 'out_freq_elec' parameter while the latter option allows the output precision to be set via a second parameter, with a default value of 8. The output file names are:
-    - nspin = 1 or 4: `eigs1.txt`;
+    - nspin = 1 or 4: `eig.txt`;
     - nspin = 2: `eigs1.txt` and `eigs2.txt`;
     - For more information, refer to the [band.md](../elec_properties/band.md)
 - **Default**: False

source/source_esolver/esolver_ks.cpp

@@ -581,14 +581,25 @@ void ESolver_KS<T, Device>::after_all_runners(UnitCell& ucell)
         const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;
         for (int is = 0; is < nspin0; is++)
         {
-            std::stringstream ss2;
-            ss2 << PARAM.globalv.global_out_dir << "eigs" << is + 1 << ".txt";
+            std::stringstream ss;
+            ss << PARAM.globalv.global_out_dir << "eig";
+ 
+			if(nspin0==1)
+			{
+				// do nothing
+			}
+			else if(nspin0==2)
+			{
+				ss << "s" << is + 1;
+			}
+			ss << ".txt";
+
             const double eshift = 0.0;
             ModuleIO::nscf_band(is,
-                                ss2.str(),
+                                ss.str(),
                                 PARAM.inp.nbands,
                                 eshift,
-                                PARAM.inp.out_band[1],
+                                PARAM.inp.out_band[1], // precision
                                 this->pelec->ekb,
                                 this->kv);
         }

source/source_io/write_eig_occ.cpp

@@ -205,18 +205,18 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,const ModuleBase::ma
 #endif    
 
     // file name to store eigenvalues
-    std::string filename = PARAM.globalv.global_out_dir + "eig.txt";
+    std::string filename = PARAM.globalv.global_out_dir + "eig_occ.txt";
     GlobalV::ofs_running << " Eigenvalues and occupations are in file: " << filename << std::endl;
 
     if (GlobalV::MY_RANK == 0)
     {
-        std::ofstream ofs_eig0(filename.c_str()); // clear eig.txt
+        std::ofstream ofs_eig0(filename.c_str()); // clear eig_occ.txt
         ofs_eig0 << " Electronic state energy (eV) and occupations" << std::endl;
         ofs_eig0 << " Spin number " << nspin << std::endl;
         ofs_eig0.close();
     }
 
-    const int nk_fac = nspin == 2 ? 2 : 1;
+    const int nk_fac = (nspin == 2) ? 2 : 1;
     const int nks_np = nks / nk_fac;
     const int nkstot_np = nkstot / nk_fac;
     const int kpar = GlobalV::KPAR;