fix bug

Author: Qianruipku

source/module_io/read_input.cpp

@@ -13,6 +13,7 @@
 #include "module_base/global_function.h"
 #include "module_base/tool_quit.h"
 #include "module_base/tool_title.h"
+#include "module_base/module_device/device.h"
 namespace ModuleIO
 {
 
@@ -142,9 +143,15 @@ void ReadInput::read_parameters(Parameter& param, const std::string& filename_in
         bcastfunc(param);
     }
 
-        // 5. set the globalv parameters, some parameters in different processes are different. e.g. rank
+    // 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
+    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);
+    }
+
     if (this->check_mode)
     {
         std::cout << "----------------------------------------------------------" << std::endl;

source/module_io/read_input_item_system.cpp

@@ -234,12 +234,8 @@ void ReadInput::item_system()
                           "will be distributed among";
         read_sync_int(input.kpar);
         item.reset_value = [](const Input_Item& item, Parameter& para) {
-            if (para.inp.device  == "gpu" && para.inp.basis_type == "pw")
-            {
-                para.input.kpar = base_device::information::get_device_kpar(para.inp.kpar, para.inp.bndpar);
-            }
 #ifdef __LCAO
-            else if (para.inp.basis_type == "lcao")
+            if (para.inp.basis_type == "lcao")
             {
                 para.sys.kpar_lcao = para.inp.kpar;
                 para.input.kpar = 1;

source/module_io/read_set_globalv.cpp

@@ -1,5 +1,4 @@
 #include "module_base/global_variable.h"
-#include "module_base/module_device/device.h"
 #include "module_base/tool_quit.h"
 #include "module_parameter/parameter.h"
 #include "read_input.h"
@@ -117,6 +116,8 @@ void ReadInput::set_globalv(const Input_para& inp, System_para& sys)
     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;