Fix: Fix the warning triggered in error of SCAN_END. (deepmodeling#5576)

sunliang98 · Fisherd99 · commit 542ba5d27945 · 2025-04-01T04:49:17.000+08:00
diff --git a/source/module_cell/read_pp.cpp b/source/module_cell/read_pp.cpp
@@ -478,4 +478,13 @@ void Pseudopot_upf::setqfnew(const int& nqf,
         }
         rho[ir] *= pow(r[ir], l + n);
     }
+}
+
+void Pseudopot_upf::skip_number(std::ifstream& ifs, bool mesh_changed)
+{
+	if (mesh_changed)
+	{
+		double temp = 0.;
+		ifs >> temp;
+	}
 }
diff --git a/source/module_cell/read_pp.h b/source/module_cell/read_pp.h
@@ -73,6 +73,7 @@ class Pseudopot_upf
 
   private:
     bool mesh_changed = false; // if the mesh is even, it will be changed to odd
+    void skip_number(std::ifstream& ifs, bool mesh_changed); // skip the last number if the mesh is even
 
     int set_pseudo_type(const std::string& fn, std::string& type);
     std::string& trim(std::string& in_str);
diff --git a/source/module_cell/read_pp_upf100.cpp b/source/module_cell/read_pp_upf100.cpp
@@ -236,6 +236,7 @@ void Pseudopot_upf::read_pseudo_mesh(std::ifstream &ifs, Atom_pseudo& pp)
 		{
 			ifs >> pp.r[ir];
 		}
+        this->skip_number(ifs, this->mesh_changed);
 		ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_R>");
 	}
 
@@ -245,6 +246,7 @@ void Pseudopot_upf::read_pseudo_mesh(std::ifstream &ifs, Atom_pseudo& pp)
 		{
 			ifs >> pp.rab[ir];
 		}
+        this->skip_number(ifs, this->mesh_changed);
 		ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RAB>");
 	}
 	return;
@@ -258,6 +260,7 @@ void Pseudopot_upf::read_pseudo_nlcc(std::ifstream &ifs, Atom_pseudo& pp)
 	{
 		ifs >> pp.rho_atc[ir];
 	}
+    this->skip_number(ifs, this->mesh_changed);
 	return;
 }
 
@@ -270,7 +273,7 @@ void Pseudopot_upf::read_pseudo_local(std::ifstream &ifs, Atom_pseudo& pp)
 	{
 		ifs >> pp.vloc_at[ir];
 	}
-	
+    this->skip_number(ifs, this->mesh_changed);
 	return;
 }
 
@@ -406,6 +409,7 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs, Atom_pseudo& pp)
                             ifs >> qfunc(nmb, ir);
                         }
                     }
+                    this->skip_number(ifs, this->mesh_changed);
 
                     if (this->nqf > 0)
                     {
@@ -445,11 +449,7 @@ 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;
-        }
+        this->skip_number(ifs, this->mesh_changed);
 	}
 	return;
 }
@@ -461,6 +461,7 @@ void Pseudopot_upf::read_pseudo_rhoatom(std::ifstream &ifs, Atom_pseudo& pp)
 	{
 		ifs >> pp.rho_at[ir];
 	}
+    this->skip_number(ifs, this->mesh_changed);
 	return;
 }
 
diff --git a/source/module_cell/read_pp_upf201.cpp b/source/module_cell/read_pp_upf201.cpp
@@ -32,6 +32,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)
         {
             ifs >> pp.rho_atc[ir];
         }
+        this->skip_number(ifs, this->mesh_changed);
         ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_NLCC>");
     }
 
@@ -53,6 +54,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)
         {
             ifs >> pp.vloc_at[ir];
         }
+        this->skip_number(ifs, this->mesh_changed);
         ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_LOCAL>");
     }
 
@@ -90,6 +92,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)
     {
         ifs >> pp.rho_at[ir];
     }
+    this->skip_number(ifs, this->mesh_changed);
     ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RHOATOM>");
 
     //--------------------------------------
@@ -406,6 +409,7 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)
     {
         ifs >> pp.r[ir];
     }
+    this->skip_number(ifs, this->mesh_changed);
     ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_R>");
 
     if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RAB", true, false))
@@ -420,6 +424,7 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)
     {
         ifs >> pp.rab[ir];
     }
+    this->skip_number(ifs, this->mesh_changed);
     ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RAB>");
     ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_MESH>");
 }
@@ -497,6 +502,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
         {
             ifs >> pp.betar(ib, ir);
         }
+        this->skip_number(ifs, this->mesh_changed);
         word = "</PP_BETA." + std::to_string(ib + 1) + ">";
         ModuleBase::GlobalFunc::SCAN_END(ifs, word);
     }
@@ -639,6 +645,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
                         {
                             ifs >> pp.qfuncl(l, nmb, ir);
                         }
+                        this->skip_number(ifs, this->mesh_changed);
                         word = "</PP_QIJL." + std::to_string(nb + 1) + "." + std::to_string(mb + 1) + "."
                                + std::to_string(l) + ">";
                         ModuleBase::GlobalFunc::SCAN_END(ifs, word);
@@ -653,6 +660,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
                     {
                         ifs >> this->qfunc(nmb, ir);
                     }
+                    this->skip_number(ifs, this->mesh_changed);
                     word = "</PP_QIJ." + std::to_string(nb + 1) + "." + std::to_string(mb + 1) + ">";
                     ModuleBase::GlobalFunc::SCAN_END(ifs, word);
                 }
@@ -757,6 +765,7 @@ void Pseudopot_upf::read_pseudo_upf201_pswfc(std::ifstream& ifs, Atom_pseudo& pp
         {
             assert(pp.chi.c[iw * pp.mesh + ir] == pp.chi(iw, ir));
         }
+        this->skip_number(ifs, this->mesh_changed);
         word = "</PP_CHI." + std::to_string(iw + 1) + ">";
         ModuleBase::GlobalFunc::SCAN_END(ifs, word);
     }

Original file line number	Diff line number	Diff line change
`@@ -478,4 +478,13 @@ void Pseudopot_upf::setqfnew(const int& nqf,`
`478`	`478`	`}`
`479`	`479`	`rho[ir] *= pow(r[ir], l + n);`
`480`	`480`	`}`
	`481`	`+}`
	`482`	`+`
	`483`	`+void Pseudopot_upf::skip_number(std::ifstream& ifs, bool mesh_changed)`
	`484`	`+{`
	`485`	`+ if (mesh_changed)`
	`486`	`+ {`
	`487`	`+ double temp = 0.;`
	`488`	`+ ifs >> temp;`
	`489`	`+ }`
`481`	`490`	`}`
Original file line number	Diff line number	Diff line change
`@@ -236,6 +236,7 @@ void Pseudopot_upf::read_pseudo_mesh(std::ifstream &ifs, Atom_pseudo& pp)`
`236`	`236`	`{`
`237`	`237`	`ifs >> pp.r[ir];`
`238`	`238`	`}`
	`239`	`+ this->skip_number(ifs, this->mesh_changed);`
`239`	`240`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_R>");`
`240`	`241`	`}`
`241`	`242`
`@@ -245,6 +246,7 @@ void Pseudopot_upf::read_pseudo_mesh(std::ifstream &ifs, Atom_pseudo& pp)`
`245`	`246`	`{`
`246`	`247`	`ifs >> pp.rab[ir];`
`247`	`248`	`}`
	`249`	`+ this->skip_number(ifs, this->mesh_changed);`
`248`	`250`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RAB>");`
`249`	`251`	`}`
`250`	`252`	`return;`
`@@ -258,6 +260,7 @@ void Pseudopot_upf::read_pseudo_nlcc(std::ifstream &ifs, Atom_pseudo& pp)`
`258`	`260`	`{`
`259`	`261`	`ifs >> pp.rho_atc[ir];`
`260`	`262`	`}`
	`263`	`+ this->skip_number(ifs, this->mesh_changed);`
`261`	`264`	`return;`
`262`	`265`	`}`
`263`	`266`
`@@ -270,7 +273,7 @@ void Pseudopot_upf::read_pseudo_local(std::ifstream &ifs, Atom_pseudo& pp)`
`270`	`273`	`{`
`271`	`274`	`ifs >> pp.vloc_at[ir];`
`272`	`275`	`}`
`273`		`-`
	`276`	`+ this->skip_number(ifs, this->mesh_changed);`
`274`	`277`	`return;`
`275`	`278`	`}`
`276`	`279`
`@@ -406,6 +409,7 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs, Atom_pseudo& pp)`
`406`	`409`	`ifs >> qfunc(nmb, ir);`
`407`	`410`	`}`
`408`	`411`	`}`
	`412`	`+ this->skip_number(ifs, this->mesh_changed);`
`409`	`413`
`410`	`414`	`if (this->nqf > 0)`
`411`	`415`	`{`
`@@ -445,11 +449,7 @@ void Pseudopot_upf::read_pseudo_pswfc(std::ifstream &ifs, Atom_pseudo& pp)`
`445`	`449`	`{`
`446`	`450`	`ifs >> pp.chi(i, ir);`
`447`	`451`	`}`
`448`		`- if (this->mesh_changed)`
`449`		`- {`
`450`		`- double temp = 0.0;`
`451`		`- ifs >> temp;`
`452`		`- }`
	`452`	`+ this->skip_number(ifs, this->mesh_changed);`
`453`	`453`	`}`
`454`	`454`	`return;`
`455`	`455`	`}`
`@@ -461,6 +461,7 @@ void Pseudopot_upf::read_pseudo_rhoatom(std::ifstream &ifs, Atom_pseudo& pp)`
`461`	`461`	`{`
`462`	`462`	`ifs >> pp.rho_at[ir];`
`463`	`463`	`}`
	`464`	`+ this->skip_number(ifs, this->mesh_changed);`
`464`	`465`	`return;`
`465`	`466`	`}`
`466`	`467`
Original file line number	Diff line number	Diff line change
`@@ -32,6 +32,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)`
`32`	`32`	`{`
`33`	`33`	`ifs >> pp.rho_atc[ir];`
`34`	`34`	`}`
	`35`	`+ this->skip_number(ifs, this->mesh_changed);`
`35`	`36`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_NLCC>");`
`36`	`37`	`}`
`37`	`38`
`@@ -53,6 +54,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)`
`53`	`54`	`{`
`54`	`55`	`ifs >> pp.vloc_at[ir];`
`55`	`56`	`}`
	`57`	`+ this->skip_number(ifs, this->mesh_changed);`
`56`	`58`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_LOCAL>");`
`57`	`59`	`}`
`58`	`60`
`@@ -90,6 +92,7 @@ int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)`
`90`	`92`	`{`
`91`	`93`	`ifs >> pp.rho_at[ir];`
`92`	`94`	`}`
	`95`	`+ this->skip_number(ifs, this->mesh_changed);`
`93`	`96`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RHOATOM>");`
`94`	`97`
`95`	`98`	`//--------------------------------------`
`@@ -406,6 +409,7 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)`
`406`	`409`	`{`
`407`	`410`	`ifs >> pp.r[ir];`
`408`	`411`	`}`
	`412`	`+ this->skip_number(ifs, this->mesh_changed);`
`409`	`413`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_R>");`
`410`	`414`
`411`	`415`	`if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_RAB", true, false))`
`@@ -420,6 +424,7 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)`
`420`	`424`	`{`
`421`	`425`	`ifs >> pp.rab[ir];`
`422`	`426`	`}`
	`427`	`+ this->skip_number(ifs, this->mesh_changed);`
`423`	`428`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_RAB>");`
`424`	`429`	`ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_MESH>");`
`425`	`430`	`}`
`@@ -497,6 +502,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&`
`497`	`502`	`{`
`498`	`503`	`ifs >> pp.betar(ib, ir);`
`499`	`504`	`}`
	`505`	`+ this->skip_number(ifs, this->mesh_changed);`
`500`	`506`	`word = "</PP_BETA." + std::to_string(ib + 1) + ">";`
`501`	`507`	`ModuleBase::GlobalFunc::SCAN_END(ifs, word);`
`502`	`508`	`}`
`@@ -639,6 +645,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&`
`639`	`645`	`{`
`640`	`646`	`ifs >> pp.qfuncl(l, nmb, ir);`
`641`	`647`	`}`
	`648`	`+ this->skip_number(ifs, this->mesh_changed);`
`642`	`649`	`word = "</PP_QIJL." + std::to_string(nb + 1) + "." + std::to_string(mb + 1) + "."`
`643`	`650`	`+ std::to_string(l) + ">";`
`644`	`651`	`ModuleBase::GlobalFunc::SCAN_END(ifs, word);`
`@@ -653,6 +660,7 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&`
`653`	`660`	`{`
`654`	`661`	`ifs >> this->qfunc(nmb, ir);`
`655`	`662`	`}`
	`663`	`+ this->skip_number(ifs, this->mesh_changed);`
`656`	`664`	`word = "</PP_QIJ." + std::to_string(nb + 1) + "." + std::to_string(mb + 1) + ">";`
`657`	`665`	`ModuleBase::GlobalFunc::SCAN_END(ifs, word);`
`658`	`666`	`}`
`@@ -757,6 +765,7 @@ void Pseudopot_upf::read_pseudo_upf201_pswfc(std::ifstream& ifs, Atom_pseudo& pp`
`757`	`765`	`{`
`758`	`766`	`assert(pp.chi.c[iw * pp.mesh + ir] == pp.chi(iw, ir));`
`759`	`767`	`}`
	`768`	`+ this->skip_number(ifs, this->mesh_changed);`
`760`	`769`	`word = "</PP_CHI." + std::to_string(iw + 1) + ">";`
`761`	`770`	`ModuleBase::GlobalFunc::SCAN_END(ifs, word);`
`762`	`771`	`}`