add fermi surface plot in pw dos

Author: mohanchen

source/module_esolver/esolver_ks_lcaopw.cpp

@@ -4,7 +4,6 @@
 #include "module_io/input_conv.h"
 #include "module_io/nscf_band.h"
 #include "module_io/output_log.h"
-#include "module_io/write_dos_pw.h"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_wfc_pw.h"
 

source/module_esolver/esolver_ks_pw.cpp

@@ -837,16 +837,17 @@ void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)
     //! 1) Compute density of states (DOS)
     if (PARAM.inp.out_dos)
     {
-        ModuleIO::write_dos_pw(this->pelec->ekb,
-                               this->pelec->wg,
-                               this->kv,
-                               PARAM.inp.nbands,
-                               this->pelec->eferm,
-                               PARAM.inp.dos_edelta_ev,
-                               PARAM.inp.dos_scale,
-                               PARAM.inp.dos_sigma,
-                               GlobalV::ofs_running);
-    }
+		ModuleIO::write_dos_pw(ucell, 
+				this->pelec->ekb,
+				this->pelec->wg,
+				this->kv,
+				PARAM.inp.nbands,
+				this->pelec->eferm,
+				PARAM.inp.dos_edelta_ev,
+				PARAM.inp.dos_scale,
+				PARAM.inp.dos_sigma,
+				GlobalV::ofs_running);
+	}
 
     // out ldos
     if (PARAM.inp.out_ldos[0])

source/module_esolver/pw_others.cpp

@@ -5,7 +5,6 @@
 #include "module_io/input_conv.h"
 #include "module_io/nscf_band.h"
 #include "module_io/output_log.h"
-#include "module_io/write_dos_pw.h"
 #include "module_io/write_istate_info.h"
 #include "module_io/write_wfc_pw.h"
 

source/module_io/CMakeLists.txt

@@ -7,6 +7,7 @@ list(APPEND objects
     cif_io.cpp
     write_dos_pw.cpp
     nscf_band.cpp
+    nscf_fermi_surf.cpp
     write_istate_info.cpp
     numerical_basis.cpp
     numerical_basis_jyjy.cpp
@@ -52,7 +53,6 @@ if(ENABLE_LCAO)
       cal_pdos_multik.cpp
       write_orb_info.cpp
       write_proj_band_lcao.cpp
-      nscf_fermi_surf.cpp
       get_pchg_lcao.cpp
       get_wf_lcao.cpp
       read_wfc_nao.cpp

source/module_io/nscf_fermi_surf.h

@@ -1,5 +1,6 @@
 #ifndef NSCF_FERMI_SURF_H
 #define NSCF_FERMI_SURF_H
+
 #include "module_base/matrix.h"
 #include "module_cell/klist.h"
 #include "module_cell/unitcell.h"

source/module_io/test/write_dos_pw_test.cpp

@@ -68,7 +68,12 @@ TEST_F(DosPWTest,Dos1)
     elecstate::efermi fermi_energy;
 
 	std::ofstream ofs("write_dos_pw.log");
-	ModuleIO::write_dos_pw(dosp.ekb,
+    
+    UnitCell ucell;
+
+	ModuleIO::write_dos_pw(
+            ucell, // this should be unitcell, 2025-04-12
+            dosp.ekb,
 			dosp.wg,
 			*kv,
 			PARAM.inp.nbands,
@@ -134,7 +139,12 @@ TEST_F(DosPWTest,Dos2)
     elecstate::efermi fermi_energy;
 
 	std::ofstream ofs("write_dos_pw.log");
-	ModuleIO::write_dos_pw(dosp.ekb,
+
+    UnitCell ucell;
+
+	ModuleIO::write_dos_pw(
+			ucell,
+			dosp.ekb,
 			dosp.wg,
 			*kv,
             PARAM.inp.nbands,

source/module_io/write_dos_pw.cpp

@@ -1,18 +1,20 @@
 #include "write_dos_pw.h"
-
 #include "cal_dos.h"
+#include "nscf_fermi_surf.h"
 #include "module_base/parallel_reduce.h"
 #include "module_parameter/parameter.h"
 
-void ModuleIO::write_dos_pw(const ModuleBase::matrix& ekb,
-                            const ModuleBase::matrix& wg,
-                            const K_Vectors& kv,
-                            const int nbands,
-                            const elecstate::efermi &energy_fermi,
-                            const double& dos_edelta_ev,
-                            const double& dos_scale,
-                            const double& bcoeff,
-                            std::ofstream& ofs_running)
+void ModuleIO::write_dos_pw(
+		const UnitCell& ucell,
+		const ModuleBase::matrix& ekb,
+		const ModuleBase::matrix& wg,
+		const K_Vectors& kv,
+		const int nbands,
+		const elecstate::efermi &energy_fermi,
+		const double& dos_edelta_ev,
+		const double& dos_scale,
+		const double& bcoeff,
+		std::ofstream& ofs_running)
 {
     ModuleBase::TITLE("ModuleIO", "write_dos_pw");
 
@@ -61,7 +63,7 @@ void ModuleIO::write_dos_pw(const ModuleBase::matrix& ekb,
 
     if (PARAM.inp.out_dos == 2)
     {
-        WARNING_QUIT("ModuleIO::write_dos_pw","PW basis do not support PDOS calculations yet.");
+        ModuleBase::WARNING_QUIT("ModuleIO::write_dos_pw","PW basis do not support PDOS calculations yet.");
     }
 
     if(PARAM.inp.out_dos == 3)

source/module_io/write_dos_pw.h

@@ -2,20 +2,23 @@
 #define WRITE_DOS_PW_H
 
 #include "module_base/matrix.h"
+#include "module_cell/unitcell.h"
 #include "module_cell/klist.h"
 #include "module_elecstate/fp_energy.h"
 
 namespace ModuleIO
 {
 	/// @brief calculate density of states(DOS) for PW base
-	void write_dos_pw(const ModuleBase::matrix &ekb,
-		const ModuleBase::matrix &wg,
-		const K_Vectors& kv,
-		const int nbands,
-		const elecstate::efermi &energy_fermi,
-		const double &dos_edelta_ev,
-		const double &dos_scale,
-		const double &bcoeff,
-        std::ofstream& ofs_running);
+	void write_dos_pw(
+			const UnitCell& ucell,
+			const ModuleBase::matrix &ekb,
+			const ModuleBase::matrix &wg,
+			const K_Vectors& kv,
+			const int nbands,
+			const elecstate::efermi &energy_fermi,
+			const double &dos_edelta_ev,
+			const double &dos_scale,
+			const double &bcoeff,
+			std::ofstream& ofs_running);
 }
 #endif