fix bugs in pw outputs

Author: mohanchen

examples/relax/pw_output/INPUT

@@ -8,7 +8,7 @@ ecutwfc			10
 scf_nmax		20
 
 basis_type		pw
-relax_nmax      5
+relax_nmax      4
 
 cal_stress      1
 stress_thr      1e-6
@@ -25,18 +25,23 @@ relax_method    lbfgs
 pseudo_dir      ../../../tests/PP_ORB	
 orbital_dir	    ../../../tests/PP_ORB
 
-nspin           2
+nspin           4
+
+out_freq_ion    1
+#out_freq_elec   0 
+
+out_chg         1  # chg.txt g
+out_pot         1  # pot.txt g
+out_wfc_pw      1  # wfkx_pw.txt g
+out_dos         1  # dos.txt g
+out_elf         1  # elf.txt
+out_band        1  # eig.txt
+out_stru        1  # g
+out_bandgap     1
 
-out_chg         1
-out_pot         1
-out_wfc_pw      1
-out_dos         1
-out_stru        1
 out_app_flag    0
 
-out_interval    1
-kpar            2
+kpar            1
 symmetry        -1
 
-#out_freq_elec   2
-#out_band        1
+

examples/relax/pw_output/KPT

@@ -2,3 +2,4 @@ K_POINTS
 0
 Gamma
 2 2 2 0 0 0
+

source/source_io/test/write_dos_pw_test.cpp

@@ -91,13 +91,13 @@ TEST_F(DosPWTest,Dos1)
 	{
 #endif
 		std::ifstream ifs;
-		ifs.open("doss1_pw.txt");
+		ifs.open("dos.txt");
 		std::string str((std::istreambuf_iterator<char>(ifs)),std::istreambuf_iterator<char>());
 		EXPECT_THAT(str, testing::HasSubstr("4801 # number of points"));
         EXPECT_THAT(str, testing::HasSubstr("           -4.6           0.25        0.28125        1.42515       0.159819"));
         EXPECT_THAT(str, testing::HasSubstr("             18              0             16              0             16"));
 		ifs.close();
-		remove("doss1_pw.txt");
+		remove("dos.txt");
 #ifdef __MPI
 	}
 #endif
@@ -156,13 +156,13 @@ TEST_F(DosPWTest,Dos2)
 	{
 #endif
 		std::ifstream ifs;
-		ifs.open("doss1_pw.txt");
+		ifs.open("dos.txt");
 		std::string str1((std::istreambuf_iterator<char>(ifs)),std::istreambuf_iterator<char>());
 		EXPECT_THAT(str1, testing::HasSubstr("4532 # number of points"));
         EXPECT_THAT(str1, testing::HasSubstr("       -5.38811        0.03125        0.03125"));
         EXPECT_THAT(str1, testing::HasSubstr("        3.07189         0.1875        5.46875"));
 		ifs.close();
-		remove("doss1_pw.txt");
+		remove("dos.txt");
 #ifdef __MPI
 	}
 #endif

source/source_io/test/write_eig_occ_test.cpp

@@ -103,13 +103,13 @@ TEST_F(IstateInfoTest, OutIstateInfoS1)
 
     // check the output files
     std::ifstream ifs;
-    ifs.open("eig.txt");
+    ifs.open("eig_occ.txt");
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_THAT(str, testing::HasSubstr("Electronic state energy (eV) and occupations"));
     EXPECT_THAT(str, testing::HasSubstr("spin=1 k-point=1/10 Cartesian=0.0000000 0.0000000 0.0000000 (299 plane wave)"));
     EXPECT_THAT(str, testing::HasSubstr("1 2.040854700000000 0.000000000000000"));
     ifs.close();
-    remove("eig.txt");
+    remove("eig_occ.txt");
 }
 
 #ifdef __MPI

source/source_io/write_eig_occ.cpp

@@ -210,15 +210,15 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
 #endif    
 
     // file name to store eigenvalues
-    std::string filename = PARAM.globalv.global_out_dir + "eig_occ_";
+    std::string filename = PARAM.globalv.global_out_dir + "eig_occ";
 
 	if(istep_in == -1)
 	{
 		// do nothing
 	}
 	else if(istep_in >= 0)
 	{
-		filename += "g" + std::to_string(istep_in+1);
+		filename += "_g" + std::to_string(istep_in+1);
 	}
 
     filename += ".txt";