Fix: consider fractional electron number (#4770)

* consider fractional electron number

* [pre-commit.ci lite] apply automatic fixes

* fix UT

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

source/module_cell/atom_pseudo.cpp

@@ -2,20 +2,24 @@
 
 Atom_pseudo::Atom_pseudo()
 {
-    for (int is = 0; is < 4; is++)
+    for (int is = 0; is < 4; is++) {
         this->index1_soc[is] = nullptr;
-    for (int is = 0; is < 4; is++)
+}
+    for (int is = 0; is < 4; is++) {
         this->index2_soc[is] = nullptr;
 }
+}
 
 Atom_pseudo::~Atom_pseudo()
 {
     for (int is = 0; is < 4; is++)
     {
-        if (this->index1_soc[is] != nullptr)
+        if (this->index1_soc[is] != nullptr) {
             delete[] this->index1_soc[is];
-        if (this->index2_soc[is] != nullptr)
+}
+        if (this->index2_soc[is] != nullptr) {
             delete[] this->index2_soc[is];
+}
     }
 }
 
@@ -118,8 +122,9 @@ void Atom_pseudo::set_d_so(ModuleBase::ComplexMatrix& d_so_in,
                 {
                     for (int is2 = 0; is2 < 2; is2++)
                     {
-                        if (is >= GlobalV::NSPIN)
+                        if (is >= GlobalV::NSPIN) {
                             break;
+}
                         for (int L1 = 0; L1 < nproj_soc; L1++)
                         {
                             for (int L2 = 0; L2 < nproj_soc; L2++)
@@ -165,7 +170,7 @@ void Atom_pseudo::bcast_atom_pseudo()
     Parallel_Common::bcast_int(nchi);
     Parallel_Common::bcast_int(nbeta);
     Parallel_Common::bcast_int(nv);
-    Parallel_Common::bcast_int(zv);
+    Parallel_Common::bcast_double(zv);
 
     // double
     Parallel_Common::bcast_double(etotps);
@@ -240,8 +245,9 @@ void Atom_pseudo::bcast_atom_pseudo()
     // == end of pseudo_vl ==
 
     // == pseudo ==
-    if (nbeta == 0)
+    if (nbeta == 0) {
         return;
+}
 
     if (GlobalV::MY_RANK != 0)
     {

source/module_cell/pseudo.h

@@ -22,7 +22,7 @@ class pseudo
     bool tvanp = false;   // .true. if Ultrasoft
     bool nlcc = false;    // Non linear core corrections(bool)
     std::string xc_func;  // Exch-Corr type
-    int zv = 0;           // z valence
+    double zv = 0;           // z valence
     double etotps = 0.0;  // total energy
     double ecutwfc = 0.0; // suggested cut-off for wfc
     double ecutrho = 0.0; // suggested cut-off for rho

source/module_cell/read_pp_blps.cpp

@@ -36,7 +36,7 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs, Atom_pseudo& pp)
     double zatom;
     double zion;
     ifs >> zatom >> zion;
-    pp.zv = static_cast<int>(zion);
+    pp.zv = zion;
     ifs.ignore(300, '\n');
 
     atom_in ai;

source/module_cell/read_pp_upf201.cpp

@@ -289,7 +289,7 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
         }
         else if (name[ip] == "z_valence")
         {
-            pp.zv = atof(val[ip].c_str());
+            pp.zv = std::stod(val[ip]);
         }
         else if (name[ip] == "total_psenergy")
         {

source/module_cell/read_pp_vwr.cpp

@@ -49,7 +49,7 @@ int Pseudopot_upf::read_pseudo_vwr(std::ifstream &ifs, Atom_pseudo& pp)
 	GlobalV::ofs_running << std::setw(15) << "ATOM" << std::setw(15) << pp.psd << std::endl;
 	// (4) valence electron number
 	ifs >> value; length = value.find(","); value.erase(length,1);
-	pp.zv = std::atoi( value.c_str() );
+	pp.zv = std::stod( value );
 	GlobalV::ofs_running << std::setw(15) << "Z(VALENCE)" << std::setw(15) << pp.zv << std::endl;
 	// (5) spd_loc, which local pseudopotential should I choose
 	ifs >> value; length = value.find(","); value.erase(length,1);

source/module_io/berryphase.cpp

@@ -507,7 +507,8 @@ void berryphase::Macroscopic_polarization(const int npwx,
     {
         for (int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
         {
-            if (GlobalC::ucell.atoms[it].ncpp.zv % 2 == 1)
+            // should consider fractional electron number
+            if (int(GlobalC::ucell.atoms[it].ncpp.zv) % 2 == 1)
             {
                 mod_ion[atom_index] = 1;
                 lodd = true;

source/module_io/json_output/init_info.cpp

@@ -32,7 +32,7 @@ void gen_init(UnitCell* ucell)
     {
         std::string label = ucell->atoms[it].label;
         int atom_number = ucell->atoms[it].na;
-        int number = ucell->atoms[it].ncpp.zv;
+        double number = ucell->atoms[it].ncpp.zv;
 
         nelec_total += ucell->atoms[it].ncpp.zv * ucell->atoms[it].na;
         AbacusJson::add_json({"init", "natom_each_type", label}, atom_number, false);

source/module_io/json_output/test/para_json_test.cpp

@@ -304,9 +304,9 @@ TEST(AbacusJsonTest, InitInfo)
     ASSERT_STREQ(Json::AbacusJson::doc["init"]["point_group"].GetString(), "T_d");
     ASSERT_STREQ(Json::AbacusJson::doc["init"]["point_group_in_space"].GetString(), "O_h");
 
-    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["Si"].GetInt(), 3);
-    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["C"].GetInt(), 4);
-    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["O"].GetInt(), 5);
+    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["Si"].GetDouble(), 3);
+    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["C"].GetDouble(), 4);
+    ASSERT_EQ(Json::AbacusJson::doc["init"]["nelectron_each_type"]["O"].GetDouble(), 5);
 
     ASSERT_EQ(Json::AbacusJson::doc["init"]["natom_each_type"]["Si"].GetInt(), 1);
     ASSERT_EQ(Json::AbacusJson::doc["init"]["natom_each_type"]["C"].GetInt(), 2);