1. add values size range check in Read_Txt_Input

Author: PeizeLin

source/Makefile.Objects

@@ -253,6 +253,7 @@ read_txt_input_process.o\
 read_txt_input_process_global.o\
 read_txt_input-general.o\
 read_txt_input-pw.o\
+read_txt_input-spectrum.o\
 write_pot.o\
 write_rho.o\
 write_rho_cube.o\

source/src_io/CMakeLists.txt

@@ -30,6 +30,7 @@ add_library(
 	read_txt_input_process_global.cpp
 	read_txt_input-general.cpp
 	read_txt_input-pw.cpp
+	read_txt_input-spectrum.cpp
     read_txt_stru.cpp
     restart.cpp
     rwstream.cpp

source/src_io/read_txt_input-pw.cpp

@@ -19,18 +19,20 @@ namespace Read_Txt_Input
 
 		{
 			Input_Item item("ecutwfc");
-			item.default_1(100.0,"eV");
+			item.default_1(100.0,"Ry");
+			item.check_values_size(1,2);
 			item.annotation = "energy cutoff for wave functions";
 			item.check_transform = [](Input_Item &self)
 			{
-				if(self.values[1].gets()=="eV"){}
-				else if(self.values[1].gets()=="Ry")
+				if(self.values[0].getd()<=0)
+					throw std::invalid_argument("ecutwfc must > 0");
+
+				if(self.values[1].gets()=="Ry"){}
+				else if(self.values[1].gets()=="eV")
 					self.values[0].setd( self.values[0].getd() / ModuleBase::Ry_to_eV );
 				else
 					throw std::invalid_argument(self.values[1].gets());
-				self.values[1].sets("eV");
-				if(self.values[0].getd()<=0)
-					throw std::invalid_argument("ecutwfc must > 0");
+				self.values[1].sets("Ry");
 			};
 			item.convert = [](const Input_Item &self)
 			{

source/src_io/read_txt_input-spectrum.cpp

@@ -0,0 +1,27 @@
+//=======================
+// AUTHOR : Peize Lin
+// DATE :   2021-12-13
+//=======================
+
+#include "read_txt_input_list.h"
+
+#include <limits>
+
+namespace Read_Txt_Input
+{
+	void Input_List::set_items_spectrum()
+	{
+		this->output_labels.push_back("Parameters (15.Spectrum)");
+
+		{
+			Input_Item item("ocp_set");
+			item.annotation = "set occupation number";
+			item.check_values_size(0, std::numeric_limits<int>::max());
+			item.convert = [](const Input_Item &self)
+			{
+				// ...
+			};
+			this->add_item(item);
+		}
+	}
+}

source/src_io/read_txt_input_item-template.h

@@ -14,13 +14,17 @@ namespace Read_Txt_Input
 	void Input_Item::default_1(const T &value)
 	{
 		set_value(value);
+		++this->values_size_lower_limit;
+		++this->values_size_upper_limit;
 	}
 
 	template <typename T_head, typename... T_tail>
 	void Input_Item::default_1( const T_head &value_head, const T_tail... values_tail)
 	{
 		set_value(value_head);
 		default_1(values_tail...);
+		++this->values_size_lower_limit;
+		++this->values_size_upper_limit;
 	}
 
 	template<>

source/src_io/read_txt_input_item.h

@@ -40,10 +40,16 @@ namespace Read_Txt_Input
 
 		std::vector<Input_Value> values;
 
+		void check_values_size(const int lower_limit, const int upper_limit)
+		{ values_size_lower_limit=lower_limit;	values_size_upper_limit=upper_limit; }
+
 	private:
 		std::string label;
-		//int value_read_size = -1;
 		std::vector<std::string> values_type;
+		
+		int values_size_read = -1;
+		int values_size_lower_limit = 0;
+		int values_size_upper_limit = 0;
 
 		friend class Input_List;
 		friend class Input_Process;

source/src_io/read_txt_input_list.cpp

@@ -35,6 +35,7 @@ namespace Read_Txt_Input
 	{
 		set_items_general();
 		set_items_pw();
+		set_items_spectrum();
 	}
 
 }

source/src_io/read_txt_input_list.h

@@ -29,6 +29,7 @@ namespace Read_Txt_Input
 
 		void set_items_general();
 		void set_items_pw();
+		void set_items_spectrum();
 
 		friend class Input_Process;
 	};

source/src_io/read_txt_input_process.cpp

@@ -37,36 +37,48 @@ namespace Read_Txt_Input
 			= Read_Txt_Tools::read_file_to_map(file_name, {"#","\\"}, true);
 		for(const auto & input_read : inputs_read)
 		{
-			const auto ptr = this->input.list.find(input_read.first);
-			if(ptr==this->input.list.end())
+			const auto item_ptr = this->input.list.find(input_read.first);
+			if(item_ptr==this->input.list.end())
 				throw std::out_of_range("input_read.first");
+			Read_Txt_Input::Input_Item &item = item_ptr->second;
 
-			//if(input_read.second.size() > ptr->second.values.size())
-			if(input_read.second.size() != ptr->second.values.size())
-				throw std::out_of_range(
-					"size of INPUT "+ptr->second.label+" needs "+std::to_string(ptr->second.values.size())
-					+" but reads "+std::to_string(input_read.second.size()));
+			item.values_size_read = input_read.second.size();
+			if(item.values.size()<input_read.second.size())
+			{
+				item.values.resize(input_read.second.size());
+				item.values_type.resize(input_read.second.size(),"s");
+			}
 
 			for(size_t i=0; i<input_read.second.size(); ++i)
-				ptr->second.values[i].sets(input_read.second[i]);
-			//ptr->second.value_read_size = input_read.second.size();
+				item.values[i].sets(input_read.second[i]);
 		}
 	}
 
 	void Input_Process::check_transform()
 	{
-		for(auto &item : this->input.list)
+		for(auto &tmp : this->input.list)
 		{
-			item.second.check_transform(item.second);
+			Read_Txt_Input::Input_Item &item = tmp.second;
+
+			if( item.values_size_read>=0 &&
+			   (item.values_size_read<item.values_size_lower_limit ||
+			    item.values_size_read>item.values_size_upper_limit   ))
+			{
+				throw std::out_of_range(
+					"size of INPUT "+item.label+" needs in ["+std::to_string(item.values_size_lower_limit)+","+std::to_string(item.values_size_upper_limit)+"]"
+					+" but reads "+std::to_string(item.values_size_read));
+			}
 
-			for(size_t i=0; i<item.second.values.size(); ++i)
+			item.check_transform(item);
+
+			for(size_t i=0; i<item.values.size(); ++i)
 			{
-				if(item.second.values_type[i]=="b")
+				if(item.values_type[i]=="b")
 				{
-					if(!Read_Txt_Tools::in_set( item.second.values[i].gets(), Read_Txt_Tools::Preset::Bool))
-						throw std::invalid_argument("INPUT "+item.second.label+" must be bool");
+					if(!Read_Txt_Tools::in_set( item.values[i].gets(), Read_Txt_Tools::Preset::Bool))
+						throw std::invalid_argument("INPUT "+item.label+" must be bool");
 				}
-			}
+			}		
 		}
 		this->check_transform_global(this->input.list);
 	}
@@ -83,15 +95,15 @@ namespace Read_Txt_Input
 		std::ofstream ofs(file_name);
 		for(const std::string &label : this->input.output_labels)
 		{
-			const auto ptr = this->input.list.find(label);
-			if(ptr==this->input.list.end())
+			const auto item_ptr = this->input.list.find(label);
+			if(item_ptr==this->input.list.end())
 			{
 				ofs<<std::endl<<"# "<<label<<std::endl;
 			}
 			else
 			{
 				ofs<<label<<"\t";
-				const Read_Txt_Input::Input_Item &item = ptr->second;
+				const Read_Txt_Input::Input_Item &item = item_ptr->second;
 				for(size_t i=0; i<item.values.size(); ++i)
 				{
 					if(item.values_type[i]=="s")

source/src_lcao/serialization_cereal.h

@@ -51,8 +51,11 @@ template<class Archive> void Input_Item::serialize( Archive & ar )
 {
 	ar( this->annotation );
 	ar( this->values );
+	ar( this->values_type );
 	ar( this->label );
-	//ar( this->value_read_size );
+	ar( this->values_size_read );
+	ar( this->values_size_lower_limit );
+	ar( this->values_size_upper_limit );
 }
 }