add the pesduo

Author: A-006

source/source_cell/pseudo.cpp

@@ -9,6 +9,31 @@ pseudo::~pseudo()
 {
 }
 
+void pseudo::check_pseudo()
+{
+	for (int ib = 0; ib < nbeta; ib++)
+	{
+		int flag = mesh+1;
+		for (int ir = 0; ir < mesh; ir++)
+		{
+			if (std::abs(betar(ib, ir)) < 1.0e-30)
+			{
+				flag = ir;
+				break;
+			}
+		}
+		if (flag<mesh)
+		{
+			ModuleBase::WARNING_QUIT("pseudo::check_pseudo", 
+									"beta function is set to  zero for beta after " + std::to_string(falg + 1));
+		}
+		for (int ir = flag; ir < mesh; ir++)
+		{
+			betar(ib, ir) = 0.0;
+		}
+	}
+}
+
 void pseudo::print_pseudo(std::ofstream& ofs)
 {
 	print_pseudo_vl(ofs);

source/source_cell/pseudo.h

@@ -74,6 +74,12 @@ class pseudo
     // uspp
     ModuleBase::realArray qfuncl; // qfuncl(2*lmax+1,nbeta*(nbeta+1)/2,mesh) Q_{mu,nu}(|r|) function for |r|> r_L
     ModuleBase::matrix qqq;       // qqq(nbeta,nbeta) q_{mu,nu}
+    /**
+     * @brief Check the input data for non-normal numbers in the betar.
+     * Subsequent values following non-normal numbers will be reset to zero
+     * to prevent potential computational issues arising from invalid data.
+     */
+    void check_betar();
 
     void print_pseudo_h(std::ofstream& ofs);
     void print_pseudo_atom(std::ofstream& ofs);

source/source_cell/read_pp_upf100.cpp

@@ -319,7 +319,8 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream& ifs, Atom_pseudo& pp)
             ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_BETA>");
             pp.kkbeta = (this->kbeta[i] > pp.kkbeta) ? this->kbeta[i] : pp.kkbeta;
         }
-
+        //check the betar for non-normal number
+        pp.check_pseudo();
         // DIJ
         ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_DIJ>", false);
         ModuleBase::GlobalFunc::READ_VALUE(ifs, this->nd); // nl_4

source/source_cell/read_pp_upf201.cpp

@@ -530,7 +530,8 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
         word = "</PP_BETA." + std::to_string(ib + 1) + ">";
         ModuleBase::GlobalFunc::SCAN_END(ifs, word);
     }
-
+    //check the betar for non-normal number
+    pp.check_pseudo();
     // Read the hamiltonian terms D_ij
     if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_DIJ", true, false))
     {