update DOS related testing codes

mohanchen · mohanchen · commit 7e13f157d0b9 · 2025-06-08T13:31:57.000+08:00
diff --git a/examples/relax/lcao_output/INPUT b/examples/relax/lcao_output/INPUT
diff --git a/examples/relax/lcao_output/KPT b/examples/relax/lcao_output/KPT
diff --git a/examples/relax/lcao_output/STRU b/examples/relax/lcao_output/STRU
diff --git a/examples/relax/pw_output/INPUT b/examples/relax/pw_output/INPUT
@@ -0,0 +1,37 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix          autotest
+	
+nbands			8
+calculation     cell-relax
+ecutwfc			10
+scf_nmax		20
+
+basis_type		pw
+relax_nmax      5
+
+cal_stress      1
+stress_thr      1e-6
+cal_force       1
+force_thr_ev    1.0e-3
+
+ks_solver       cg 
+mixing_type     broyden
+mixing_beta     0.7
+
+relax_new       0
+
+pseudo_dir      ../../../tests/PP_ORB	
+orbital_dir	    ../../../tests/PP_ORB
+
+nspin           2
+
+out_chg         1
+out_pot         1
+out_wfc_pw      1
+out_dos         1
+out_band        1
+out_stru        1
+out_app_flag    0
+
+out_interval    1
diff --git a/examples/relax/pw_output/KPT b/examples/relax/pw_output/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/examples/relax/pw_output/STRU b/examples/relax/pw_output/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Si 1.000 Si_ONCV_PBE-1.0.upf 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.21  			#Lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5 		#Lattice vector 1
+0.5 0.0 0.5 		#Lattice vector 2
+0.5 0.5 0.0 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 0 0 0	#x,y,z, move_x, move_y, move_z
+0.25 0.25 0.25 0 0 0
diff --git a/source/module_io/cal_dos.cpp b/source/module_io/cal_dos.cpp
@@ -224,10 +224,16 @@ bool ModuleIO::cal_dos(const int& is,  // index for spin
             }
         }
 
+        // mohan add 2025-06-08
+        const double dos_thr = 1.0e-12; 
         double sum2 = 0.0;
 
         for (int i = 0; i < dos.size(); i++)
         {
+            if(dos_smear[i]<dos_thr)
+            {
+                 dos_smear[i]=0.0;
+            }
             sum2 += dos_smear[i] * de_ev;
 
             ofs_dos << std::setw(15) << ene[i] 
diff --git a/source/module_io/test/cal_dos_test.cpp b/source/module_io/test/cal_dos_test.cpp
@@ -29,7 +29,7 @@ class DosTest : public ::testing::Test
 TEST_F(DosTest,Dos)
 {
 	//is,fa,de_ev,emax_ev,emin_ev,bcoeff,nks,nkstot,nbands
-	DosPrepare dosp = DosPrepare(0,"DOS1.dat","DOS1_smear.dat",0.005,18,-6,0.07,36,36,8);
+	DosPrepare dosp = DosPrepare(0,"doss1_pw.txt",0.005,18,-6,0.07,36,36,8);
 	dosp.set_isk();
 	dosp.read_wk();
 	dosp.read_istate_info();
@@ -53,30 +53,24 @@ TEST_F(DosTest,Dos)
 	{
 #endif
 		std::ifstream ifs;
-		ifs.open("DOS1_smear.dat");
+		ifs.open(dosp.fa.c_str());
 		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("          -5.53      0.0241031    0.000772634"));
-        EXPECT_THAT(str, testing::HasSubstr("          17.19      0.0952359        15.9976"));
+        EXPECT_THAT(str, testing::HasSubstr("          -5.39        0.03125        0.03125       0.178099      0.0160702"));
+        EXPECT_THAT(str, testing::HasSubstr("           3.07         0.1875        5.46875        1.07003        5.37765"));
 		ifs.close();
-		remove("DOS1_smear.dat");
-
-		ifs.open("DOS1.dat");
-		std::string str1((std::istreambuf_iterator<char>(ifs)),std::istreambuf_iterator<char>());
-		EXPECT_THAT(str1, testing::HasSubstr("4801 # number of points"));
-        EXPECT_THAT(str1, testing::HasSubstr("          -5.39        0.03125        0.03125"));
-        EXPECT_THAT(str1, testing::HasSubstr("          -1.25         0.1875        1.90625"));
-		ifs.close();
-		remove("DOS1.dat");
+		remove("doss1_pw.txt");
 #ifdef __MPI
 	}
 #endif
 }
 
+
+
 TEST_F(DosTest,DosW1)
 {
 	//is,fa,de_ev,emax_ev,emin_ev,bcoeff,nks,nkstot,nbands
-	DosPrepare dosp = DosPrepare(0,"DOS1.dat","DOS1_smear.dat",-0.005,18,-6,0.07,36,36,8);
+	DosPrepare dosp = DosPrepare(0,"doss1_pw.txt",-0.005,18,-6,0.07,36,36,8);
 	dosp.set_isk();
 	dosp.read_wk();
 	dosp.read_istate_info();
@@ -107,17 +101,17 @@ TEST_F(DosTest,DosW1)
 		EXPECT_THAT(str, testing::HasSubstr("ModuleIO::cal_dos  warning : de <= 0"));
 		ifs.close();
 		remove("warning1.log");
-		remove("DOS1_smear.dat");
-		remove("DOS1.dat");
+		remove("doss1_pw.txt");
 #ifdef __MPI
 	}
 #endif
 }
 
+
 TEST_F(DosTest,DosW2)
 {
     //is,fa,de_ev,emax_ev,emin_ev,bcoeff,nks,nkstot,nbands
-	DosPrepare dosp = DosPrepare(0,"DOS1.dat","DOS1_smear.dat",0.005,-6,18,0.07,36,36,8);
+	DosPrepare dosp = DosPrepare(0,"doss1_pw.txt",0.005,-6,18,0.07,36,36,8);
 	dosp.set_isk();
 	dosp.read_wk();
 	dosp.read_istate_info();
@@ -147,8 +141,7 @@ TEST_F(DosTest,DosW2)
 		EXPECT_THAT(str, testing::HasSubstr("ModuleIO::cal_dos  warning : emax_ev < emin_ev"));
 		ifs.close();
 		remove("warning2.log");
-		remove("DOS1_smear.dat");
-		remove("DOS1.dat");
+		remove("doss1_pw.txt");
 #ifdef __MPI
 	}
 #endif
diff --git a/source/module_io/test/dos_test.h b/source/module_io/test/dos_test.h
@@ -10,22 +10,20 @@ class DosPrepare
 public:
 	DosPrepare(int is_in, 
 			std::string fa_in, 
-			std::string fa1_in,
 			double de_ev_in, 
 			double emax_ev_in,
 			double emin_ev_in, 
 			double bcoeff_in,
 			int nks_in, 
 			int nkstot_in, 
 			int nbands_in):
-		is(is_in),fa(fa_in),fa1(fa1_in),
+		is(is_in),fa(fa_in),
 		de_ev(de_ev_in),emax_ev(emax_ev_in),
 		emin_ev(emin_ev_in),bcoeff(bcoeff_in),
 		nks(nks_in),nkstot(nkstot_in),nbands(nbands_in){}
 
 	int is;
 	std::string fa;
-	std::string fa1;
 	double de_ev;
 	double emax_ev;
 	double emin_ev;
diff --git a/source/module_io/test/support/INPUT b/source/module_io/test/support/INPUT
@@ -121,7 +121,7 @@ relax_method                   cg #bfgs; sd; cg; cg_bfgs;
 relax_new                      TRUE #whether to use the new relaxation method
 relax_scale_force              0.5 #controls the size of the first CG step if relax_new is true
 out_level                      ie #ie(for electrons); i(for ions);
-out_dm                         0 #>0 output density matrix
+out_dmk                        0 #>0 output density matrix DM(k)
 deepks_out_labels              0 #>0 compute descriptor for deepks
 deepks_scf                     0 #>0 add V_delta to Hamiltonian
 deepks_bandgap                 0 #>0 for bandgap label
diff --git a/source/module_io/test/write_dos_pw_test.cpp b/source/module_io/test/write_dos_pw_test.cpp
@@ -42,7 +42,7 @@ class DosPWTest : public ::testing::Test
 TEST_F(DosPWTest,Dos1)
 {
 	//is,fa,fa1,de_ev,emax_ev,emin_ev,bcoeff,nks,nkstot,nbands
-	DosPrepare dosp = DosPrepare(0,"DOS1","DOS1_smear.dat",0.005,18,-6,0.07,36,36,8);
+	DosPrepare dosp = DosPrepare(0,"doss1_pw.txt",0.005,18,-6,0.07,36,36,8);
 	dosp.set_isk();
 	dosp.read_wk();
 	dosp.read_istate_info();
@@ -90,30 +90,23 @@ TEST_F(DosPWTest,Dos1)
 	{
 #endif
 		std::ifstream ifs;
-		ifs.open("DOS1_smear.dat");
+		ifs.open("doss1_pw.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("          -5.53      0.0241031    0.000772634"));
-        EXPECT_THAT(str, testing::HasSubstr("          17.19      0.0952359        15.9976"));
+        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("DOS1_smear.dat");
-
-		ifs.open("DOS1.dat");
-		std::string str1((std::istreambuf_iterator<char>(ifs)),std::istreambuf_iterator<char>());
-		EXPECT_THAT(str1, testing::HasSubstr("4801 # number of points"));
-        EXPECT_THAT(str1, testing::HasSubstr("          -5.39        0.03125        0.03125"));
-        EXPECT_THAT(str1, testing::HasSubstr("          -1.25         0.1875        1.90625"));
-		ifs.close();
-		remove("DOS1");
+		remove("doss1_pw.txt");
 #ifdef __MPI
 	}
 #endif
 }
 
+
 TEST_F(DosPWTest,Dos2)
 {
     //is,fa,fa1,de_ev,emax_ev,emin_ev,bcoeff,nks,nkstot,nbands
-	DosPrepare dosp = DosPrepare(0,"DOS1.dat","DOS1_smear.dat",0.005,18,-6,0.07,36,36,8);
+	DosPrepare dosp = DosPrepare(0,"doss1_pw.txt",0.005,18,-6,0.07,36,36,8);
 	dosp.set_isk();
 	dosp.read_wk();
 	dosp.read_istate_info();
@@ -161,21 +154,13 @@ TEST_F(DosPWTest,Dos2)
 	{
 #endif
 		std::ifstream ifs;
-		ifs.open("DOS1_smear.dat");
-		std::string str((std::istreambuf_iterator<char>(ifs)),std::istreambuf_iterator<char>());
-		EXPECT_THAT(str, testing::HasSubstr("4532 # number of points"));
-		EXPECT_THAT(str, testing::HasSubstr("        11.7919        1.31657        12.3979"));
-		EXPECT_THAT(str, testing::HasSubstr("        17.0619        1.25238        15.9258"));
-		ifs.close();
-		remove("DOS1_smear.dat");
-
-		ifs.open("DOS1.dat");
+		ifs.open("doss1_pw.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("DOS1.dat");
+		remove("doss1_pw.txt");
 #ifdef __MPI
 	}
 #endif
diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/module_io/test_serial/read_input_item_test.cpp
@@ -260,7 +260,7 @@ TEST_F(InputTest, Item_test)
     { // pw_diag_thr
         auto it = find_label("pw_diag_thr", readinput.input_lists);
         param.input.pw_diag_thr = 1.0e-2;
-        param.input.calculation = "get_S";
+        param.input.calculation = "get_s";
         param.input.basis_type = "pw";
         it->second.reset_value(it->second, param);
         EXPECT_EQ(param.input.pw_diag_thr, 1.0e-5);

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -224,10 +224,16 @@ bool ModuleIO::cal_dos(const int& is, // index for spin`
`224`	`224`	`}`
`225`	`225`	`}`
`226`	`226`
	`227`	`+ // mohan add 2025-06-08`
	`228`	`+ const double dos_thr = 1.0e-12;`
`227`	`229`	`double sum2 = 0.0;`
`228`	`230`
`229`	`231`	`for (int i = 0; i < dos.size(); i++)`
`230`	`232`	`{`
	`233`	`+ if(dos_smear[i]<dos_thr)`
	`234`	`+ {`
	`235`	`+ dos_smear[i]=0.0;`
	`236`	`+ }`
`231`	`237`	`sum2 += dos_smear[i] * de_ev;`
`232`	`238`
`233`	`239`	`ofs_dos << std::setw(15) << ene[i]`