update fix bugs

Author: abacus_fixer

source/source_estate/read_pseudo.cpp

@@ -159,6 +159,9 @@ void read_pseudo(std::ofstream& ofs, UnitCell& ucell,
                                                     basis_type, smearing_method,
                                                     ks_solver, bndpar);
 
+    // Set PARAM values from the calculated atoms_info
+    ParamUpdater::update_from_atoms_info(atoms_info);
+
     // setup nlocal
     // nlocal is calculated by CalAtomsInfo::cal_atoms_info() above
     cal_nwfc(ofs, ucell, ucell.atoms, nspin, atoms_info.nlocal, npol,
@@ -387,4 +390,14 @@ void print_unitcell_pseudo(const std::string& fn, UnitCell& ucell)
     return;
 }
 
+void ParamUpdater::update_from_atoms_info(const AtomsInfoResult& atoms_info)
+{
+    PARAM.input.nelec = atoms_info.nelec;
+    PARAM.input.nbands = atoms_info.nbands;
+    PARAM.input.nupdown = atoms_info.nupdown;
+    PARAM.sys.use_uspp = atoms_info.use_uspp;
+    PARAM.sys.nbands_l = atoms_info.nbands_l;
+    PARAM.sys.ks_run = atoms_info.ks_run;
+}
+
 }

source/source_estate/read_pseudo.h

@@ -2,6 +2,7 @@
 #define READ_PSEUDO_H
 
 #include "source_cell/unitcell.h"
+#include "source_cell/cal_atoms_info.h"
 
 namespace elecstate {
 
@@ -58,6 +59,12 @@ namespace elecstate {
     // 			atoms[].na
     //=========================
     void cal_natomwfc(std::ofstream& log,int& natomwfc,const int ntype,const Atom* atoms,const int nspin);
+
+class ParamUpdater {
+public:
+    static void update_from_atoms_info(const AtomsInfoResult& atoms_info);
+};
+
 }
 
 #endif

source/source_io/module_parameter/parameter.h

@@ -4,10 +4,13 @@
 #include "system_parameter.h"
 namespace ModuleIO
 {
-	class ReadInput;
+   class ReadInput;
 }
 
-class CalAtomInfo;
+namespace elecstate
+{
+   class ParamUpdater;
+}
 
 class Parameter
 {
@@ -35,11 +38,10 @@ class Parameter
     // Set the start time
     void set_start_time(const std::time_t& start_time);
   private:
-    // Only ReadInput and CalAtomInfo can modify the value of Parameter.
+    // Only ReadInput and ParamUpdater can modify the value of Parameter.
     // Do not add extra friend class here!!!
     friend class ModuleIO::ReadInput; // ReadInput read INPUT file and give the value to Parameter
-    friend class CalAtomsInfo; // CalAtomInfo calculate the atom information from pseudopotential and give the value to
-                               // Parameter
+    friend class elecstate::ParamUpdater; // ParamUpdater updates Parameter values from atoms_info
 
     // INPUT parameters
     Input_para input;