Fix: Fix the I/O problem of pseudopotential caused by the change of mesh.

Author: sunliang98

source/module_cell/read_pp.h

@@ -72,6 +72,8 @@ class Pseudopot_upf
     void complete_default(Atom_pseudo& pp);
 
   private:
+    bool mesh_changed = false; // if the mesh is even, it will be changed to odd
+
     int set_pseudo_type(const std::string& fn, std::string& type);
     std::string& trim(std::string& in_str);
     std::string trimend(std::string& in_str);

source/module_cell/read_pp_blps.cpp

@@ -42,9 +42,11 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs, Atom_pseudo& pp)
 
     int pspcod, pspxc, lloc, r2well;
     ifs >> pspcod >> pspxc >> pp.lmax >> lloc >> pp.mesh >> r2well;
+    this->mesh_changed = false;
     if (pp.mesh%2 == 0)
 	{
 		pp.mesh -= 1;
+        this->mesh_changed = true;
 	}
 
     if (pspxc == 2)

source/module_cell/read_pp_upf100.cpp

@@ -7,6 +7,7 @@ int Pseudopot_upf::read_pseudo_upf(std::ifstream &ifs, Atom_pseudo& pp)
     std::string dummy;
     pp.has_so = false;
     this->q_with_l = false;
+    this->mesh_changed = false;
 
     // addinfo_loop
     ifs.rdstate();
@@ -196,6 +197,7 @@ void Pseudopot_upf::read_pseudo_header(std::ifstream &ifs, Atom_pseudo& pp)
     if (pp.mesh%2 == 0)
 	{
 		pp.mesh -= 1;
+        this->mesh_changed = true;
 	}
 
 	ifs >> pp.nchi >> pp.nbeta ;
@@ -439,6 +441,11 @@ void Pseudopot_upf::read_pseudo_pswfc(std::ifstream &ifs, Atom_pseudo& pp)
 		{
 			ifs >> pp.chi(i, ir);
 		}
+        if (this->mesh_changed)
+        {
+            double temp = 0.0;
+            ifs >> temp;
+        }
 	}
 	return;
 }

source/module_cell/read_pp_upf201.cpp

@@ -312,9 +312,11 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
         else if (name[ip] == "mesh_size")
         {
             pp.mesh = atoi(val[ip].c_str());
+            this->mesh_changed = false;
             if (pp.mesh % 2 == 0)
             {
                 pp.mesh -= 1;
+                this->mesh_changed = true;
             }
         }
         else if (name[ip] == "number_of_wfc")
@@ -357,9 +359,11 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)
             else if (name[ip] == "mesh")
             {
                 pp.mesh = atoi(val[ip].c_str());
+                this->mesh_changed = false;
                 if (pp.mesh % 2 == 0)
                 {
                     pp.mesh -= 1;
+                    this->mesh_changed = true;
                 }
             }
             else if (name[ip] == "xmin")

source/module_cell/read_pp_vwr.cpp

@@ -33,9 +33,11 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp)
 	ifs >> value; length = value.find(","); value.erase(length,1);
 	pp.mesh = std::atoi( value.c_str() );
 	//the mesh should be odd, which is forced in Simpson integration
+	this->mesh_changed = false;
 	if(pp.mesh%2==0) 
 	{
 		pp.mesh=pp.mesh-1;
+		this->mesh_changed = true;
 		GlobalV::ofs_running << " Mesh number - 1, we need odd number, \n this may affect some polar atomic orbitals." << std::endl;
 	}
 	GlobalV::ofs_running << std::setw(15) << "MESH" << std::setw(15) << pp.mesh << std::endl;