fix bug in read_input

Author: Qianruipku

source/module_io/read_input.cpp

@@ -113,11 +113,22 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
     // 1. only rank 0 read the input file
     if (this->rank == 0)
     {
-        // 1. read the input file
         // We can also easily add other input file formats here
         this->read_txt_input(param, filename_in);
+    }
 
-        // 2. check the value of the parameters
+    // 2. check the number of atom types from STRU file
+    // set the global directories
+    this->set_global_dir(param.inp, param.sys); 
+    if (this->check_ntype_flag && this->rank == 0)
+    {
+        check_ntype(param.globalv.global_in_stru, param.input.ntype);
+    }
+
+    // 3. check the value of the parameters
+    // It must be after the check_ntype, because some parameters need to checked according to ntype
+    if (this->rank == 0)
+    {
         for (auto& input_item: this->input_lists)
         {
             Input_Item* checkvalue_item = &(input_item.second);
@@ -128,14 +139,6 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
         }
     }
 
-    // 3. check the number of atom types from STRU file
-    // set the global directories
-    this->set_global_dir(param.inp, param.sys); 
-    if (this->check_ntype_flag && this->rank == 0)
-    {
-        check_ntype(param.globalv.global_in_stru, param.input.ntype);
-    }
-
     // 4. broadcast input parameters
     // It must be after the check_ntype, because some parameters need to be filled due to ntype
     for (auto& bcastfunc: this->bcastfuncs)
@@ -146,7 +149,7 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
     // 5. set the globalv parameters, some parameters in different processes are different. e.g. rank
     this->set_globalv(param.inp, param.sys);
 
-    // 6. check kpar, it must be after bcastfunc and kpar and bndpar are synchronized
+    // 6. check kpar, it must be after bcastfunc, and kpar and bndpar are synchronized
     if (param.inp.device  == "gpu" && param.inp.basis_type == "pw")
     {
         param.input.kpar = base_device::information::get_device_kpar(param.inp.kpar, param.inp.bndpar);

source/module_io/read_set_globalv.cpp

@@ -5,6 +5,63 @@
 #include "read_input_tool.h"
 namespace ModuleIO
 {
+/// @note Here para.inp has been synchronized of all ranks.
+///       All para.inp have the same value.
+void ReadInput::set_globalv(const Input_para& inp, System_para& sys)
+{
+    /// caculate the gamma_only_pw and gamma_only_local
+    if (inp.gamma_only)
+    {
+        sys.gamma_only_local = true;
+    }
+    if (sys.gamma_only_local)
+    {
+        if (inp.esolver_type == "tddft")
+        {
+            GlobalV::ofs_running << " WARNING : gamma_only is not applicable for tddft" << std::endl;
+            sys.gamma_only_local = false;
+        }
+    }
+    /// set deepks_setorb
+    if (inp.deepks_scf || inp.deepks_out_labels)
+    {
+        sys.deepks_setorb = true;
+    }
+    /// set the noncolin and lspinorb from nspin
+    switch (inp.nspin)
+    {
+    case 4:
+        if (inp.noncolin)
+        {
+            sys.domag = true;
+            sys.domag_z = false;
+        }
+        else
+        {
+            sys.domag = false;
+            sys.domag_z = true;
+        }
+        sys.npol = 2;
+        break;
+    case 2:
+    case 1:
+        sys.domag = false;
+        sys.domag_z = false;
+        sys.npol = 1;
+    default:
+        break;
+    }
+    sys.nqx = static_cast<int>((sqrt(inp.ecutwfc) / sys.dq + 4.0) * inp.cell_factor);
+    sys.nqxq = static_cast<int>((sqrt(inp.ecutrho) / sys.dq + 4.0) * inp.cell_factor);
+    /// set ncx,ncy,ncz
+    sys.ncx = inp.nx;
+    sys.ncy = inp.ny;
+    sys.ncz = inp.nz;
+#ifdef __MPI
+    Parallel_Common::bcast_bool(sys.double_grid);
+#endif
+}
+
 /// @note Here para.inp has been synchronized of all ranks. 
 ///       Only para.inp in rank 0 is right. 
 ///       So we need to broadcast the results to all ranks.
@@ -69,61 +126,4 @@ void ReadInput::set_global_dir(const Input_para& inp, System_para& sys)
     Parallel_Common::bcast_string(sys.global_in_stru);
 #endif
 }
-
-/// @note Here para.inp has been synchronized of all ranks.
-///       All para.inp have the same value.
-void ReadInput::set_globalv(const Input_para& inp, System_para& sys)
-{
-    /// caculate the gamma_only_pw and gamma_only_local
-    if (inp.gamma_only)
-    {
-        sys.gamma_only_local = true;
-    }
-    if (sys.gamma_only_local)
-    {
-        if (inp.esolver_type == "tddft")
-        {
-            GlobalV::ofs_running << " WARNING : gamma_only is not applicable for tddft" << std::endl;
-            sys.gamma_only_local = false;
-        }
-    }
-    /// set deepks_setorb
-    if (inp.deepks_scf || inp.deepks_out_labels)
-    {
-        sys.deepks_setorb = true;
-    }
-    /// set the noncolin and lspinorb from nspin
-    switch (inp.nspin)
-    {
-    case 4:
-        if (inp.noncolin)
-        {
-            sys.domag = true;
-            sys.domag_z = false;
-        }
-        else
-        {
-            sys.domag = false;
-            sys.domag_z = true;
-        }
-        sys.npol = 2;
-        break;
-    case 2:
-    case 1:
-        sys.domag = false;
-        sys.domag_z = false;
-        sys.npol = 1;
-    default:
-        break;
-    }
-    sys.nqx = static_cast<int>((sqrt(inp.ecutwfc) / sys.dq + 4.0) * inp.cell_factor);
-    sys.nqxq = static_cast<int>((sqrt(inp.ecutrho) / sys.dq + 4.0) * inp.cell_factor);
-    /// set ncx,ncy,ncz
-    sys.ncx = inp.nx;
-    sys.ncy = inp.ny;
-    sys.ncz = inp.nz;
-#ifdef __MPI
-    Parallel_Common::bcast_bool(sys.double_grid);
-#endif
-}
 } // namespace ModuleIO