Refactor: remove UnitCell_pseudo class (#1493)

deepmodeling · Nov 11, 2022 · 69c29e3 · 69c29e3
1 parent ea06d9a
commit 69c29e3
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Showing 103 changed files with 1,473 additions and 1,516 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -139,7 +139,6 @@ OBJS_CELL=atom_pseudo.o\
     read_pp_blps.o\
     read_pp_vwr.o\
     unitcell.o\
-    unitcell_pseudo.o\
     read_atoms.o\
     read_cell_pseudopots.o\
     setup_nonlocal.o\

diff --git a/source/module_cell/CMakeLists.txt b/source/module_cell/CMakeLists.txt
@@ -10,7 +10,6 @@ add_library(
     read_pp_blps.cpp
     read_pp_vwr.cpp
     unitcell.cpp
-    unitcell_pseudo.cpp
     read_atoms.cpp
     read_cell_pseudopots.cpp
     setup_nonlocal.cpp

diff --git a/source/module_cell/Makefile.Objects b/source/module_cell/Makefile.Objects
@@ -34,7 +34,6 @@ read_pp_upf201.o\
 read_pp_vwr.o\
 read_pp_blps.o\
 unitcell.o\
-unitcell_pseudo.o\
 read_atoms.o\
 read_cell_pseudopots.o\
 setup_nonlocal.o\
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
@@ -1,4 +1,4 @@
-#include "unitcell_pseudo.h"
+#include "unitcell.h"
 #ifdef __LCAO
 #include "../module_orbital/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30
 #endif
@@ -11,12 +11,12 @@
 #include <cstring>		// Peize Lin fix bug about strcmp 2016-08-02
 
 #ifdef __LCAO
-int UnitCell_pseudo::read_atom_species(LCAO_Orbitals &orb, std::ifstream &ifa, std::ofstream &ofs_running)
+int UnitCell::read_atom_species(LCAO_Orbitals &orb, std::ifstream &ifa, std::ofstream &ofs_running)
 #else
-int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
+int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
 #endif
 {
-	ModuleBase::TITLE("UnitCell_pseudo","read_atom_species");
+	ModuleBase::TITLE("UnitCell","read_atom_species");
 
 	int error = 0;//0 for correct, >0 for warning and quit
 
@@ -209,13 +209,13 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru
 		}
 		if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
 		{
-			ModuleBase::WARNING_QUIT("UnitCell_pseudo::read_atom_species","do not use LATTICE_PARAMETERS without explicit specification of lattice type");
+			ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_PARAMETERS without explicit specification of lattice type");
 		}
 	}//supply lattice vectors
 	else{
 		if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") )
 		{
-			ModuleBase::WARNING_QUIT("UnitCell_pseudo::read_atom_species","do not use LATTICE_VECTORS along with explicit specification of lattice type");
+			ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","do not use LATTICE_VECTORS along with explicit specification of lattice type");
 		}
 		if(latName=="sc"){//simple-cubic, ibrav = 1
 			latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0;
@@ -381,7 +381,7 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru
 		}
 		else{ 
 			std::cout << "latname is : " << latName << std::endl;
-			ModuleBase::WARNING_QUIT("UnitCell_pseudo::read_atom_species","latname not supported!");
+			ModuleBase::WARNING_QUIT("UnitCell::read_atom_species","latname not supported!");
 		}
 	}
 
@@ -405,12 +405,12 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru
 // return 1: no problem.
 // return 0: some problems.
 #ifdef __LCAO
-bool UnitCell_pseudo::read_atom_positions(LCAO_Orbitals &orb, std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning)
+bool UnitCell::read_atom_positions(LCAO_Orbitals &orb, std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning)
 #else
-bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning)
+bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning)
 #endif
 {
-	ModuleBase::TITLE("UnitCell_pseudo","read_atom_positions");
+	ModuleBase::TITLE("UnitCell","read_atom_positions");
 
 	if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifpos, "ATOMIC_POSITIONS"))
 	{
@@ -900,10 +900,10 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
 	return 1;
 }//end read_atom_positions
 
-bool UnitCell_pseudo::check_tau(void)const
+bool UnitCell::check_tau(void)const
 {
-	ModuleBase::TITLE("UnitCell_pseudo","check_tau");
-	ModuleBase::timer::tick("UnitCell_pseudo","check_tau");
+	ModuleBase::TITLE("UnitCell","check_tau");
+	ModuleBase::timer::tick("UnitCell","check_tau");
 
 	ModuleBase::Vector3<double> diff = 0.0;
 	double norm = 0.0;
@@ -958,13 +958,13 @@ bool UnitCell_pseudo::check_tau(void)const
 		}
 	}
 
-	ModuleBase::timer::tick("UnitCell_pseudo","check_tau");
+	ModuleBase::timer::tick("UnitCell","check_tau");
 	return 1;
 }
 
-void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type, const int &level)const
+void UnitCell::print_stru_file(const std::string &fn, const int &type, const int &level)const
 {
-	ModuleBase::TITLE("UnitCell_pseudo","print_stru_file");
+	ModuleBase::TITLE("UnitCell","print_stru_file");
 
 	if(GlobalV::MY_RANK!=0) return;
 
@@ -1085,9 +1085,9 @@ void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type, co
 }
 
 
-void UnitCell_pseudo::print_tau(void)const
+void UnitCell::print_tau(void)const
 {
-    ModuleBase::TITLE("UnitCell_pseudo","print_tau");
+    ModuleBase::TITLE("UnitCell","print_tau");
     if(Coordinate == "Cartesian" || Coordinate == "Cartesian_angstrom")
     {
         GlobalV::ofs_running << "\n CARTESIAN COORDINATES ( UNIT = " << lat0 << " Bohr )." << std::endl;
@@ -1190,9 +1190,9 @@ void UnitCell_pseudo::print_tau(void)const
 }	
 
 
-int UnitCell_pseudo::find_type(const std::string &label)
+int UnitCell::find_type(const std::string &label)
 {
-	if(GlobalV::test_pseudo_cell) ModuleBase::TITLE("UnitCell_pseudo","find_type");
+	if(GlobalV::test_pseudo_cell) ModuleBase::TITLE("UnitCell","find_type");
 	assert(ntype>0);
 	for(int it=0;it<ntype;it++)
 	{
@@ -1201,12 +1201,12 @@ int UnitCell_pseudo::find_type(const std::string &label)
 			return it;
 		}
 	}
-	ModuleBase::WARNING_QUIT("UnitCell_pseudo::find_type","Can not find the atom type!");
+	ModuleBase::WARNING_QUIT("UnitCell::find_type","Can not find the atom type!");
 	return -1;
 }
 
 
-void UnitCell_pseudo::check_dtau(void)
+void UnitCell::check_dtau(void)
 {
 	for(int it=0; it<ntype; it++)
 	{

diff --git a/source/module_cell/read_cell_pseudopots.cpp b/source/module_cell/read_cell_pseudopots.cpp
@@ -1,4 +1,4 @@
-#include "unitcell_pseudo.h"
+#include "unitcell.h"
 #include "../src_parallel/parallel_common.h"
 #include "../input.h"
 #ifdef __LCAO
@@ -11,9 +11,9 @@
 //==========================================================
 // Read pseudopotential according to the dir
 //==========================================================
-void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir, std::ofstream &log)
+void UnitCell::read_cell_pseudopots(const std::string &pp_dir, std::ofstream &log)
 {
-	ModuleBase::TITLE("UnitCell_pseudo","read_cell_pseudopots");
+	ModuleBase::TITLE("UnitCell","read_cell_pseudopots");
 	// setup reading log for pseudopot_upf
 	std::stringstream ss;
 	ss << GlobalV::global_out_dir << "atom_pseudo.log";
@@ -51,7 +51,7 @@ void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir, std::ofstr
 
 		if(error_ap) 
 		{
-			ModuleBase::WARNING_QUIT("UnitCell_pseudo::read_pseudopot","error when average the pseudopotential.");
+			ModuleBase::WARNING_QUIT("UnitCell::read_pseudopot","error when average the pseudopotential.");
 		}
 
 		if(error==1)
@@ -121,9 +121,9 @@ void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir, std::ofstr
 }
 
 
-void UnitCell_pseudo::print_unitcell_pseudo(const std::string &fn)
+void UnitCell::print_unitcell_pseudo(const std::string &fn)
 {
-	if(GlobalV::test_pseudo_cell) ModuleBase::TITLE("UnitCell_pseudo","print_unitcell_pseudo");
+	if(GlobalV::test_pseudo_cell) ModuleBase::TITLE("UnitCell","print_unitcell_pseudo");
 	std::ofstream ofs( fn.c_str() );
 
 	this->print_cell(ofs);
@@ -138,7 +138,7 @@ void UnitCell_pseudo::print_unitcell_pseudo(const std::string &fn)
 
 
 #ifdef __MPI
-void UnitCell_pseudo::bcast_unitcell_pseudo(void)
+void UnitCell::bcast_unitcell_pseudo(void)
 {
 	Parallel_Common::bcast_int( meshx );
 	Parallel_Common::bcast_int( natomwfc );
@@ -149,7 +149,7 @@ void UnitCell_pseudo::bcast_unitcell_pseudo(void)
 	bcast_unitcell();
 }
 
-void UnitCell_pseudo::bcast_unitcell_pseudo2(void)
+void UnitCell::bcast_unitcell_pseudo2(void)
 {
 	bcast_unitcell2();
 }