Feature: Added json array support. Implement init json (#3612)

.gitignore

@@ -20,4 +20,5 @@ dist
 toolchain.tar.gz
 time.json
 *.pyc
-__pycache__
+__pycache__
+abacus.json

source/Makefile.Objects

@@ -452,6 +452,7 @@ OBJS_IO=input.o\
     para_json.o\
     abacusjson.o\
     general_info.o\
+    init_info.o\
 
 
 OBJS_IO_LCAO=cal_r_overlap_R.o\

source/driver.cpp

@@ -42,7 +42,8 @@ void Driver::init()
     INPUT.close_log();
 
     // (5) output the json file
-    Json::json_output();
+    //Json::create_Json(&GlobalC::ucell.symm,GlobalC::ucell.atoms,&INPUT);
+    Json::create_Json(&GlobalC::ucell,&INPUT);
     return;
 }
 

source/module_esolver/esolver_ks.cpp

@@ -12,6 +12,8 @@
 #include "module_io/print_info.h"
 #include "module_base/timer.h"
 #include "module_io/input.h"
+#include "module_io/json_output/init_info.h"
+
 
 //--------------Temporary----------------
 #include "module_base/global_variable.h"
@@ -475,7 +477,12 @@ namespace ModuleESolver
 
             ModuleBase::timer::tick(this->classname, "Run");
         }       
-
+        // add nkstot,nkstot_ibz to output json
+        #ifdef __RAPIDJSON
+                int Jnkstot = this->pelec->klist->nkstot;
+                int Jnkstot_ibz = this->pelec->klist->nkstot_ibz;
+                Json::add_nkstot(Jnkstot,Jnkstot_ibz);
+        #endif //__RAPIDJSON 
         return;
     };
 

source/module_io/json_output/CMakeLists.txt

@@ -1,7 +1,7 @@
 list(APPEND objects_json
     abacusjson.cpp
     general_info.cpp
-
+    init_info.cpp
 )
 
 add_library(

source/module_io/json_output/abacusjson.h

@@ -1,3 +1,6 @@
+#ifndef ABACUS_JSON_H
+#define ABACUS_JSON_H
+
 #include <fstream>
 #include <iostream>
 #include <string>
@@ -8,15 +11,40 @@
 #include "rapidjson/prettywriter.h"
 #include "rapidjson/stringbuffer.h"
 
-//define of AbacusJson
+/**
+* @brief Define of AbacusJson:These macro definitions simplify the complex parameters 
+*          required to add objects in rapidjson, making it easy to use.
+* @usage: 1. create the json value by Type: eg.  
+*            Json::jsonValue object(JobjectType); 
+*            Json::jsonValue array(JarrayType);
+*         2 - object. add the parameter by using correct function. If the constructed object contains 
+*            type std::string, select the correct macro definition function in the key 
+*            or value position based on std::string.
+*                 eg. key is std::string, using: object.JaddStringK(str,val)
+*                 eg. val is std::string, using: object.JaddStringV (str,val)
+*                 eg. both key,val is std::string, using: object.JaddStringKV(str,val)
+*                 eg. none of key,val is std::string, using: object.JaddNormal(str,val)
+*
+*         2 - array.  using: array.JPushBack(val)
+*                     or : JPushBackString(val)
+*/
+
 #define JobjectType rapidjson::kObjectType
 #define JarrayType rapidjson::kArrayType
 #define Get_Jallocator Json::AbacusJson::allocator()
 #define Set_JString(str) Json::jsonValue().SetString(str.c_str(),str.length(),Get_Jallocator)
-#define JaddString(str,val) AddMember(str, Set_JString(val), Get_Jallocator)
+
+
+#define JaddStringV(str,val) AddMember(str, Set_JString(val), Get_Jallocator)
+#define JaddStringK(str,val) AddMember(Set_JString(str), val, Get_Jallocator)
+#define JaddStringKV(str,val) AddMember(Set_JString(str), Set_JString(val), Get_Jallocator)
 #define JaddNormal(str,val) AddMember(str, val, Get_Jallocator)
 #define JPushBack(val) PushBack(val, Get_Jallocator)
-
+#define JPushBackString(val) PushBack(Set_JString(val), Get_Jallocator)
+/**
+* @brief The json processing module in abacus contains basic meta-operations such as 
+*         adding, modifying, and checking json.
+*/
 
 namespace Json
 {
@@ -26,7 +54,7 @@ using jsonValue = rapidjson::Value;
 class AbacusJson
 {
   public:
-    // Add a key value pair to the json
+    // The template specialization method adds a key-val object to the doc tree
     template <typename T>
     static void add_json(std::vector<std::string> keys, const T& value,bool IsArray)
     {
@@ -38,6 +66,7 @@ class AbacusJson
         add_nested_member(keys.begin(), keys.end(), val, doc, doc.GetAllocator(),IsArray);
     }
 
+
     // Output the json to a file
     static void write_to_json(std::string filename);
 
@@ -66,4 +95,6 @@ void AbacusJson::add_json(std::vector<std::string> keys, const rapidjson::Value&
 
 
 } // namespace Json
+#endif
+
 #endif

source/module_io/json_output/general_info.cpp

@@ -5,11 +5,13 @@
 #include "module_base/parallel_global.h"
 #include "module_io/input.h"
 #include "version.h"
+
+//Add json objects to gener_info
 namespace Json
 {
 
 #ifdef __RAPIDJSON
-void gen_general_info()
+void gen_general_info(Input *input)
 {
 
 #ifdef VERSION
@@ -24,7 +26,7 @@ void gen_general_info()
 #endif
 
     // start_time
-    std::time_t start_time = INPUT.get_start_time();
+    std::time_t start_time = input->get_start_time();
     std::string start_time_str;
     convert_time(start_time, start_time_str);
 
@@ -43,13 +45,13 @@ void gen_general_info()
 
     AbacusJson::add_json({"general_info", "version"}, version,false);
     AbacusJson::add_json({"general_info", "commit"}, commit,false);
-    AbacusJson::add_json({"general_info", "device"}, INPUT.device,false);
+    AbacusJson::add_json({"general_info", "device"}, input->device,false);
     AbacusJson::add_json({"general_info", "mpi_num"}, mpi_num,false);
     AbacusJson::add_json({"general_info", "omp_num"}, omp_num,false);
-    AbacusJson::add_json({"general_info", "pseudo_dir"}, INPUT.pseudo_dir,false);
-    AbacusJson::add_json({"general_info", "orbital_dir"}, INPUT.orbital_dir,false);
-    AbacusJson::add_json({"general_info", "stru_file"}, INPUT.stru_file,false);
-    AbacusJson::add_json({"general_info", "kpt_file"}, INPUT.kpoint_file,false);
+    AbacusJson::add_json({"general_info", "pseudo_dir"}, input->pseudo_dir,false);
+    AbacusJson::add_json({"general_info", "orbital_dir"}, input->orbital_dir,false);
+    AbacusJson::add_json({"general_info", "stru_file"}, input->stru_file,false);
+    AbacusJson::add_json({"general_info", "kpt_file"}, input->kpoint_file,false);
     AbacusJson::add_json({"general_info", "start_time"}, start_time_str,false);
     AbacusJson::add_json({"general_info", "end_time"}, end_time_str,false);
 }

source/module_io/json_output/general_info.h

@@ -1,8 +1,9 @@
 #include "module_io/input.h"
 
+//Add json objects to gener_info
 namespace Json
 {
 #ifdef __RAPIDJSON
-void gen_general_info();
+void gen_general_info(Input *input);
 #endif
 }

source/module_io/json_output/init_info.cpp

@@ -0,0 +1,58 @@
+#include "init_info.h"
+#include "module_io/input.h"
+#include "../para_json.h"
+#include "abacusjson.h"
+
+
+//Add json objects to init
+namespace Json
+{
+
+#ifdef __RAPIDJSON
+
+
+// void gen_init(ModuleSymmetry::Symmetry *symm,Atom *atoms){
+//     std::string pgname = symm->pgname;
+//     std::string spgname = symm->spgname;
+//     AbacusJson::add_json({"init", "pgname"}, pgname,false);
+//     AbacusJson::add_json({"init", "spgname"}, spgname,false);
+
+
+//     int  numAtoms = atoms->na;
+//     AbacusJson::add_json({"init", "natom"}, numAtoms,false);
+//     AbacusJson::add_json({"init", "nband"}, INPUT.nbands,false);
+
+
+// }
+
+void gen_init(UnitCell *ucell){
+    std::string pgname = ucell->symm.pgname;
+    std::string spgname = ucell->symm.spgname;
+    AbacusJson::add_json({"init", "point_group"}, pgname,false);
+    AbacusJson::add_json({"init", "point_group_in_space"}, spgname,false);
+
+
+    int  numAtoms = ucell->atoms->na;
+    AbacusJson::add_json({"init", "natom"}, numAtoms,false);
+    AbacusJson::add_json({"init", "nband"}, GlobalV::NBANDS,false);
+
+    int ntype = ucell->ntype;
+    AbacusJson::add_json({"init", "nelectron"}, ntype,false);
+
+    for (int it = 0; it < ntype; it++)
+    {
+        std::string label = ucell->atoms[it].label;
+        int number = ucell->atoms[it].ncpp.zv;
+        AbacusJson::add_json({"init", "nelectron_each_type",label}, number,false);
+    }    
+
+}
+
+
+void add_nkstot(int nkstot,int nkstot_ibz){
+    Json::AbacusJson::add_json({"init", "nkstot"}, nkstot,false);
+    Json::AbacusJson::add_json({"init", "nkstot_ibz"}, nkstot_ibz,false);
+}
+
+#endif
+} // namespace Json

source/module_io/json_output/init_info.h

@@ -0,0 +1,17 @@
+#include "module_cell/module_symmetry/symmetry.h"
+#include "module_cell/atom_spec.h"
+#include "module_cell/unitcell.h"
+
+
+//Add json objects to init
+namespace Json
+{
+#ifdef __RAPIDJSON
+// void gen_init(ModuleSymmetry::Symmetry *symm,Atom *atoms);
+void gen_init(UnitCell *ucell);
+
+void add_nkstot(int nkstot,int nkstot_ibz);
+
+
+#endif
+}

source/module_io/json_output/test/CMakeLists.txt

@@ -6,6 +6,7 @@ remove_definitions(-DUSE_PAW)
 
 AddTest(
   TARGET io_json_output_json
-  LIBS ${math_libs} base device
-  SOURCES para_json_test.cpp ../general_info.cpp ../../para_json.cpp ../abacusjson.cpp ../../input.cpp
+  LIBS ${math_libs} base device cell_info
+  SOURCES para_json_test.cpp ../general_info.cpp ../init_info.cpp 
+  ../../para_json.cpp ../abacusjson.cpp ../../input.cpp ../../output.cpp 
 )