update elf

Author: mohanchen

source/source_io/write_dos_pw.cpp

@@ -36,11 +36,18 @@ void ModuleIO::write_dos_pw(
     for (int is = 0; is < nspin0; ++is)
     {
         // DOS_ispin contains not smoothed dos
-        std::stringstream ss;
-        ss << PARAM.globalv.global_out_dir << "doss" << is + 1 << "_pw.txt";
+		std::stringstream ss;
+		ss << PARAM.globalv.global_out_dir << "dos";
 
-        std::stringstream ss1;
-        ss1 << PARAM.globalv.global_out_dir << "doss" << is + 1 << "s_pw.txt";
+		if(nspin0==2)
+		{
+			ss << "s" << is + 1;
+		}
+		else
+		{
+			// do nothing;
+		}
+		ss << ".txt";
 
         ModuleBase::GlobalFunc::OUT(ofs_running, "DOS file", ss.str());
 

source/source_io/write_elf.cpp

@@ -10,7 +10,7 @@ void write_elf(
     const int& nbz,
 #endif
     const std::string& out_dir,
-    const int& istep,
+    const int& istep_in,
     const int& nspin,
     const double* const* rho,
     const double* const* tau,
@@ -94,14 +94,14 @@ void write_elf(
 
     if (nspin == 1)
     {
-        std::string fn = out_dir + "/ELF.cube";
+        std::string fn = out_dir + "/elf.cube";
 
         int is = -1;
         ModuleIO::write_vdata_palgrid(pgrid,
             elf[0].data(),
             is,
             nspin,
-            istep,
+            istep_in,
             fn,
             ef_tmp,
             ucell_,
@@ -112,14 +112,17 @@ void write_elf(
     {
         for (int is = 0; is < nspin; ++is)
         {
-            std::string fn_temp = out_dir + "/ELF_SPIN" + std::to_string(is + 1) + ".cube";
+            std::string fn_temp = out_dir + "/elf";
+
+            fn_temp += fn_temp + std::to_string(is + 1) + ".cube";
+
             int ispin = is + 1;
 
             ModuleIO::write_vdata_palgrid(pgrid,
                 elf[is].data(),
                 ispin,
                 nspin,
-                istep,
+                istep_in,
                 fn_temp,
                 ef_tmp,
                 ucell_,
@@ -133,19 +136,19 @@ void write_elf(
             elf_tot[ir] = (tau[0][ir] + tau[1][ir] - tau_vw[0][ir] - tau_vw[1][ir]) / (tau_TF[0][ir] + tau_TF[1][ir]);
             elf_tot[ir] = 1. / (1. + elf_tot[ir] * elf_tot[ir]);
         }
-        std::string fn = out_dir + "/ELF.cube";
+        std::string fn = out_dir + "/elf.cube";
 
         int is = -1;
         ModuleIO::write_vdata_palgrid(pgrid,
             elf_tot.data(),
             is,
             nspin,
-            istep,
+            istep_in,
             fn,
             ef_tmp,
             ucell_,
             precision,
             out_fermi);   
     }
 }
-}
+}

source/source_io/write_elf.h

@@ -13,7 +13,7 @@ void write_elf(
     const int& nbz,
 #endif
     const std::string& out_dir,
-    const int& istep,
+    const int& istep_in,
     const int& nspin,
     const double* const* rho,
     const double* const* tau,
@@ -23,4 +23,4 @@ void write_elf(
     const int& precision);
 }
 
-#endif
+#endif