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1. add namespace Read_Txt_Input
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‎source/Makefile.Objects‎

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@@ -247,6 +247,10 @@ read_cell_pseudopots.o\
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read_dm.o\
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read_txt_tools.o\
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read_txt_stru.o\
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read_txt_input.o\
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read_txt_input_list.o\
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read_txt_input-general.o\
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read_txt_input-pw.o\
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write_pot.o\
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write_rho.o\
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write_rho_cube.o\

‎source/src_io/read_txt_input-general.cpp‎

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#include "read_txt_input_list.h"
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#include "src_io/read_txt_tools.h"
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#include <stdexcept>
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// for convert
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#include "module_base/global_variable.h"
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#include "src_pw/global.h"
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namespace Read_Txt_Input
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{
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void Input_List::set_items_general()
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{
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{
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Input_Item item("nspin");
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item.default1({"1"});
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item.annotation = "1: single spin; 2: up and down spin; 4: noncollinear spin";
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item.check_transform = [](Input_Item &self)
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{
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Input_List::check_value_size(self, 1);
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if(!Read_Txt_Tools::in_set(self.value[0].s, {"1","2","4"}))
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throw std::invalid_argument("nspin must be 1,2,4");
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self.value[0].i = std::stoi(self.value[0].s);
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};
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item.convert = [](const Input_Item &self)
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{
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GlobalV::NSPIN = self.value[0].i;
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};
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this->add_item(item);
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}
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{
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Input_Item item("ntype");
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item.default1({"0"});
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item.annotation = "atom species number";
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item.check_transform = [](Input_Item &self)
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{
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Input_List::check_value_size(self, 1);
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self.value[0].i = std::stoi(self.value[0].s);
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if(self.value[0].i<=0)
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throw std::invalid_argument("ntype must > 0");
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};
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item.convert = [](const Input_Item &self)
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{
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GlobalC::ucell.ntype = self.value[0].i;
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};
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this->add_item(item);
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}
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}
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}

‎source/src_io/read_txt_input-pw.cpp‎

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#include "read_txt_input_list.h"
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#include "module_base/constants.h"
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#include <stdexcept>
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// for convert
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#include "module_base/global_variable.h"
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namespace Read_Txt_Input
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{
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void Input_List::set_items_pw()
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{
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{
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Input_Item item("ecutwfc");
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item.default1({"100","eV"});
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item.annotation = "energy cutoff for wave functions";
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item.check_transform = [](Input_Item &self)
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{
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Input_List::check_value_size(self, 1, 2);
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if(self.value[1].s=="eV")
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self.value[0].d = std::stod(self.value[0].s);
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else if(self.value[1].s=="Ry")
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{
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self.value[0].d = std::stod(self.value[0].s) / ModuleBase::Ry_to_eV;
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self.value[0].s = std::to_string(self.value[0].d);
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}
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else
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throw std::invalid_argument(self.value[1].s);
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self.value[1].s = "eV";
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if(self.value[0].d<=0)
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throw std::invalid_argument("ecutwfc must > 0");
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};
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item.convert = [](const Input_Item &self)
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{
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// ?? GlobalC::pw.set()
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};
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this->add_item(item);
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}
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}
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}

‎source/src_io/read_txt_input.cpp‎

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#include "read_txt_input.h"
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namespace Read_Txt_Input
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{
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void Input_Item::default1(const std::vector<std::string> &value_in)
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{
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this->value.resize(value_in.size());
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for(size_t i=0; i<value_in.size(); ++i)
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this->value[i].s = value_in[i];
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}
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}

‎source/src_io/read_txt_input.h‎

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#ifndef READ_TXT_INPUT_H
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#define READ_TXT_INPUT_H
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#include <vector>
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#include <map>
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#include <string>
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#include <functional>
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#ifdef USE_CEREAL_SERIALIZATION
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#include <cereal/access.hpp>
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#endif
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namespace Read_Txt_Input
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{
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struct Input_Value
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{
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bool b;
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int i;
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double d;
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std::string s;
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};
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class Input_Item
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{
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public:
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// call these functions
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Input_Item(const std::string &label_in) :label(label_in) {}
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void default1(const std::vector<std::string> &value_in);
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// set these variables and functions
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std::string annotation;
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std::function<void(Input_Item&)> check_transform
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= [](Input_Item&self){};
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std::function<void(const std::map<std::string, Input_Item>&)> default2
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= [](const std::map<std::string, Input_Item>&list){};
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std::function<void(const Input_Item&)> convert
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= [](const Input_Item&item){};
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std::vector<Input_Value> value;
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private:
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std::string label;
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int value_read_size = -1;
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friend class Input_List;
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#ifdef USE_CEREAL_SERIALIZATION
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public:
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Input_Item() = default;
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private:
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friend class cereal::access;
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template <class Archive> void serialize( Archive & ar );
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#endif
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};
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}
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#endif

‎source/src_io/read_txt_input_list.cpp‎

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#include "read_txt_input_list.h"
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#include "src_io/read_txt_tools.h"
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#include "module_base/global_variable.h"
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#include "src_lcao/serialization_cereal.h"
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#include <cereal/archives/binary.hpp>
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#include <mpi.h>
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#include <sstream>
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namespace Read_Txt_Input
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{
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void Input_List::add_item(const Input_Item &input_item)
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{
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list.insert(make_pair(input_item.label, input_item));
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add_order.push_back(input_item.label);
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}
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void Input_List::check_value_size(const Input_Item& input_item, const int size)
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{
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if(input_item.value_read_size==-1)
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return;
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if(input_item.value_read_size!=size)
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throw std::out_of_range(std::to_string(input_item.value_read_size)+std::to_string(size));
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}
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void Input_List::check_value_size(const Input_Item& input_item, const int size_low, const int size_up)
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{
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if(input_item.value_read_size==-1)
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return;
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if(input_item.value_read_size<size_low || input_item.value_read_size>size_up)
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throw std::out_of_range(std::to_string(input_item.value_read_size)+std::to_string(size_low)+std::to_string(size_up));
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}
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void Input_List::read_and_convert(const std::string &file_name)
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{
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this->set_items();
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if(GlobalV::MY_RANK==0)
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{
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this->read(file_name);
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this->check_transform();
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this->default2();
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this->out(GlobalV::global_out_dir + file_name);
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}
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this->bcast();
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this->convert();
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}
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void Input_List::set_items()
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{
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set_items_general();
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set_items_pw();
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}
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void Input_List::read(const std::string &file_name)
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{
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const std::map<std::string, std::vector<std::string>> inputs_read
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= Read_Txt_Tools::read_file_to_map(file_name, {"#","\\"});
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for(const auto & input_read : inputs_read)
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{
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const auto ptr = list.find(input_read.first);
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if(ptr==list.end())
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throw std::out_of_range("input_read.first");
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if(input_read.second.size() > ptr->second.value.size())
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throw std::out_of_range("size error");
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for(size_t i=0; i<input_read.second.size(); ++i)
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ptr->second.value[i].s = input_read.second[i];
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ptr->second.value_read_size = input_read.second.size();
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}
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}
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void Input_List::check_transform()
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{
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for(auto &item : this->list)
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item.second.check_transform(item.second);
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}
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void Input_List::default2()
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{
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for(auto &item : this->list)
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item.second.default2(this->list);
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}
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void Input_List::out(const std::string &file_name) const
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{
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std::ofstream ofs(file_name);
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for(const std::string &label : add_order)
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{
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ofs<<label<<"\t";
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for(const Input_Value &value : this->list.at(label).value)
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ofs<<value.s<<" ";
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ofs<<"\t# "<<this->list.at(label).annotation<<std::endl;
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}
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}
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void Input_List::bcast()
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{
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#ifdef USE_CEREAL_SERIALIZATION
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if(GlobalV::MY_RANK==0)
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{
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std::stringstream ss;
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{
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cereal::BinaryOutputArchive ar(ss);
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ar(this->list);
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}
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const int size = ss.str().size();
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MPI_Bcast( const_cast<int*>(&size), 1, MPI_INT, 0, MPI_COMM_WORLD );
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MPI_Bcast( const_cast<char*>(ss.str().c_str()), size, MPI_CHAR, 0, MPI_COMM_WORLD );
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}
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else
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{
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int size;
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MPI_Bcast( &size, 1, MPI_INT, 0, MPI_COMM_WORLD );
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std::vector<char> c(size);
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MPI_Bcast( c.data(), size, MPI_CHAR, 0, MPI_COMM_WORLD );
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std::stringstream ss;
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ss.rdbuf()->pubsetbuf(c.data(),size);
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{
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cereal::BinaryInputArchive ar(ss);
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ar(this->list);
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}
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}
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#else
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#error Input_List::bcast() needs cereal
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#endif
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}
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void Input_List::convert()
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{
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for(auto &item : this->list)
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item.second.convert(item.second);
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}
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}

‎source/src_io/read_txt_input_list.h‎

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#ifndef READ_TXT_INIPUT_LIST_H
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#define READ_TXT_INIPUT_LIST_H
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#include "read_txt_input.h"
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#include <map>
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#include <string>
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namespace Read_Txt_Input
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{
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class Input_List
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{
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public:
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void read_and_convert(const std::string &file_name);
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private:
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std::map<std::string, Input_Item> list;
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void add_item(const Input_Item &input_item);
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static void check_value_size(const Input_Item& input_item, const int size);
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static void check_value_size(const Input_Item& input_item, const int size_low, const int size_up);
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void set_items();
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void read(const std::string &file_name);
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void check_transform();
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void default2();
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void out(const std::string &file_name) const;
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void bcast();
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void convert();
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std::vector<std::string> add_order;
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void set_items_general();
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void set_items_pw();
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};
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}
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#endif

‎source/src_io/read_txt_tools.h‎

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for(const std::vector<T> & data_i : data_v)
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data_chain.insert(data_chain.end(), data_i.begin(), data_i.end());
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return data_chain;
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}
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// check whether value in set_check
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template<typename T>
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bool in_set(const T &value, const std::set<T> &set_check)
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{
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return set_check.find(value)!=set_check.end();
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}
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}
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‎source/src_lcao/serialization_cereal.h‎

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#include <cereal/types/vector.hpp>
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#include <cereal/types/map.hpp>
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#include <cereal/types/set.hpp>
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#include <cereal/types/string.hpp>
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#include <cereal/types/functional.hpp>
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#include "../module_base/vector3.h"
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#include "../src_ri/abfs-vector3_order.h"
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#include "../module_base/matrix.h"
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#include "src_io/read_txt_input.h"
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}
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}
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namespace Read_Txt_Input
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{
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template<class Archive> void serialize( Archive & ar, Input_Value & value )
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{
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ar( value.b );
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ar( value.i );
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ar( value.d );
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ar( value.s );
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}
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template<class Archive> void Input_Item::serialize( Archive & ar )
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{
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ar( this->annotation );
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ar( this->value );
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ar( this->label );
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ar( this->value_read_size );
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}
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}
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#endif

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