Update Hamiltonian and Operator classes

source/module_base/global_function.cpp

@@ -104,7 +104,11 @@ void DONE(std::ofstream &ofs, const std::string &description, const bool only_ra
     return;
 }
 
-bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart, const bool ifwarn)
+
+bool SCAN_BEGIN(std::ifstream &ifs, 
+                const std::string &TargetName, 
+                const bool restart, 
+                const bool ifwarn)
 {
     std::string SearchName;
     bool find = false;
@@ -130,6 +134,51 @@ bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool re
     return find;
 }
 
+
+bool SCAN_LINE_BEGIN(std::ifstream &ifs, 
+                const std::string &TargetName, 
+                const bool restart, 
+                const bool ifwarn)
+{
+    bool find = false;
+    if (restart)
+    {
+        ifs.clear();
+        ifs.seekg(0);
+    }
+    ifs.rdstate();
+
+    std::string line;
+    while (std::getline(ifs,line))
+    {
+        //! obtain the first character, should not be #
+        size_t first_char_pos = line.find_first_not_of(" \t");
+        if (first_char_pos != std::string::npos && line[first_char_pos] == '#') 
+        {
+            continue;
+        } 
+
+        //! search in each line
+        std::istringstream iss(line);
+        std::string SearchName;
+        while (iss >> SearchName)
+		{
+			if (SearchName == TargetName)
+			{
+				find = true;
+				//std::cout << " search name = " << SearchName << std::endl;
+				return find;
+			}
+		}
+	}
+
+    if (!find && ifwarn)
+    {
+        GlobalV::ofs_warning << " In SCAN_LINE_BEGIN, can't find: " << TargetName << " block." << std::endl;
+    }
+    return find;
+}
+
 void SCAN_END(std::ifstream &ifs, const std::string &TargetName, const bool ifwarn)
 {
     std::string SearchName;

source/module_base/global_function.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASE_GLOBAL_FUNCTION_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASE_GLOBAL_FUNCTION_H
+#ifndef GLOBAL_FUNCTION_H
+#define GLOBAL_FUNCTION_H
 
 #include "blas_connector.h"
 #include "global_function-func_each_2.h" // Peize Lin add 2016-09-07
@@ -145,13 +145,26 @@ static void READ_VALUE(std::ifstream& ifs, T& v)
     return;
 }
 
-bool SCAN_BEGIN(std::ifstream& ifs, const std::string& TargetName, const bool restart = true, const bool ifwarn = true);
-// ifwarn: whether to call GlobalV::ofs_warning when the TargetName is not found, used to avoid invalid warning.
-// Mohan warning : the last term can't be written as const bool &restart,
-// I don't know why.
+//-------------------------------------------------------------
+//! The `SCAN_BEGIN` function efficiently searches 
+//! text files for specified keywords 
+//-------------------------------------------------------------
+bool SCAN_BEGIN(std::ifstream& ifs, 
+                const std::string& TargetName, 
+                const bool restart = true, 
+                const bool ifwarn = true);
+
+//-------------------------------------------------------------
+// The `SCAN_LINE_BEGIN` function efficiently searches 
+// text files for specified keywords while ignoring comment
+// lines and whitespace. It skips any line starting with '#' 
+//-------------------------------------------------------------
+bool SCAN_LINE_BEGIN(std::ifstream& ifs, 
+                const std::string& TargetName, 
+                const bool restart = true, 
+                const bool ifwarn = true);
 
 void SCAN_END(std::ifstream& ifs, const std::string& TargetName, const bool ifwarn = true);
-// ifwarn: whether to call GlobalV::ofs_warning when the TargetName is not found, used to avoid invalid warning.
 
 template <class T>
 static inline void DCOPY(const T& a, T& b, const int& dim)

source/module_cell/read_atom_species.cpp

@@ -13,15 +13,15 @@ bool read_atom_species(std::ifstream& ifa,
                       UnitCell& ucell)
 {
     ModuleBase::TITLE("UnitCell","read_atom_species");
+
     const int ntype = ucell.ntype;
     std::string word;
 
     //==========================================
     // read in information of each type of atom
     //==========================================
-    if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ATOMIC_SPECIES") )
+    if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "ATOMIC_SPECIES") )
     {    
-        ifa.ignore(300, '\n');
         ModuleBase::GlobalFunc::OUT(ofs_running,"ntype",ntype);
         for (int i = 0;i < ntype;i++)
         {
@@ -51,7 +51,8 @@ bool read_atom_species(std::ifstream& ifa,
 
                 if (!end && ss >> one_string && one_string[0] != '#')
                 {
-                    if (one_string == "auto" || one_string == "upf" || one_string == "vwr" || one_string == "upf201" || one_string == "blps")
+                    if (one_string == "auto" || one_string == "upf" 
+                        || one_string == "vwr" || one_string == "upf201" || one_string == "blps")
                     {
                         ucell.pseudo_type[i] = one_string;
                     }
@@ -61,15 +62,17 @@ bool read_atom_species(std::ifstream& ifa,
                     }
                     else
                     {
-                        GlobalV::ofs_warning << "unrecongnized pseudopotential type: " << one_string << ", check your STRU file." << std::endl;
+                        GlobalV::ofs_warning << "unrecongnized pseudopotential type: " 
+                        << one_string << ", check your STRU file." << std::endl;
                         ModuleBase::WARNING_QUIT("read_atom_species", "unrecongnized pseudo type.");
                     }
                 }
 
                 // Peize Lin test for bsse 2021.04.07
                 const std::string bsse_label = "empty";
                 ucell.atoms[i].flag_empty_element = 
-                    (search( ucell.atom_label[i].begin(), ucell.atom_label[i].end(), bsse_label.begin(), bsse_label.end() ) != ucell.atom_label[i].end())
+                    (search( ucell.atom_label[i].begin(), ucell.atom_label[i].end(), 
+                     bsse_label.begin(), bsse_label.end() ) != ucell.atom_label[i].end())
                     ? true : false;
             }
         }
@@ -80,7 +83,7 @@ bool read_atom_species(std::ifstream& ifa,
       ||((PARAM.inp.basis_type == "pw")&&(PARAM.inp.init_wfc.substr(0, 3) == "nao"))
       || PARAM.inp.onsite_radius > 0.0)
     {
-        if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_ORBITAL") )
+        if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "NUMERICAL_ORBITAL") )
         {
             for(int i=0; i<ntype; i++)
             {
@@ -90,7 +93,7 @@ bool read_atom_species(std::ifstream& ifa,
         // caoyu add 2021-03-16
         if(PARAM.globalv.deepks_setorb)
         {
-            if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) {
+            if (ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) {
                 ifa >> ucell.descriptor_file;
             }
         }
@@ -105,7 +108,7 @@ bool read_atom_species(std::ifstream& ifa,
 #ifdef __EXX
     if( GlobalC::exx_info.info_global.cal_exx || PARAM.inp.rpa )
     {
-        if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") )
+        if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "ABFS_ORBITAL") )
         {
             for(int i=0; i<ntype; i++)
             {
@@ -133,7 +136,7 @@ bool read_lattice_constant(std::ifstream& ifa,
     double& lat0_angstrom =lat.lat0_angstrom;
     std::string& latName = lat.latName;
     ModuleBase::Matrix3& latvec = lat.latvec;
-    if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_CONSTANT") )
+    if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_CONSTANT") )
     {
         ModuleBase::GlobalFunc::READ_VALUE(ifa, lat0);
         if(lat0<=0.0)
@@ -153,18 +156,23 @@ bool read_lattice_constant(std::ifstream& ifa,
 
     if(latName=="none")
     {
-        if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa,
+        // check the existence of keyword "LATTICE_PARAMETERS"
+        if (ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa,
                                                "LATTICE_PARAMETERS",
                                                true,
                                                false)) 
         {
-            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant","do not use LATTICE_PARAMETERS without explicit specification of lattice type");
+            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant",
+            "do not use LATTICE_PARAMETERS without explicit specification of lattice type");
         }
-        if( !ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") )
+
+        // check the existence of keyword "LATTICE_VECTORS"
+        if( !ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_VECTORS") )
         {
-            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant","Please set LATTICE_VECTORS in STRU file");
+            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant",
+            "Please set LATTICE_VECTORS in STRU file");
         }
-        else if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_VECTORS") )
+        else if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_VECTORS") )
         {
             // Reading lattice vectors. notice
             // here that only one cpu read these
@@ -179,12 +187,13 @@ bool read_lattice_constant(std::ifstream& ifa,
     }//supply lattice vectors
     else
     {
-        if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa,
+        if (ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa,
                                                "LATTICE_VECTORS",
                                                true,
                                                false)) 
         {
-            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant","do not use LATTICE_VECTORS along with explicit specification of lattice type");
+            ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant",
+            "do not use LATTICE_VECTORS along with explicit specification of lattice type");
         }
         if(latName=="sc")
         {//simple-cubic, ibrav = 1
@@ -210,7 +219,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0;
             latvec.e21 =-0.5; latvec.e22 = e22; latvec.e23 = 0.0;
             latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33);
             }
@@ -219,7 +228,7 @@ bool read_lattice_constant(std::ifstream& ifa,
         {//trigonal, ibrav = 5
             double t1 = 0.0;
             double t2 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 double cosab=0.0;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab);
@@ -239,15 +248,15 @@ bool read_lattice_constant(std::ifstream& ifa,
             latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0;
             latvec.e21 = 0.0; latvec.e22 = 1.0; latvec.e23 = 0.0;
             latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33);
             }
         }
         else if(latName=="bct")
         {//body-centered tetragonal, ibrav = 7
             double cba = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cba);
                 cba = cba / 2.0;
@@ -261,7 +270,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             latvec.e11 = 1.0; latvec.e12 = 0.0; latvec.e13 = 0.0;
             latvec.e21 = 0.0; latvec.e22 = 0.0; latvec.e23 = 0.0;
             latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> latvec.e22;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, latvec.e33);
@@ -272,7 +281,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             latvec.e11 = 0.5; latvec.e12 = 0.0; latvec.e13 = 0.0;
             latvec.e21 =-0.5; latvec.e22 = 0.0; latvec.e23 = 0.0;
             latvec.e31 = 0.0; latvec.e32 = 0.0; latvec.e33 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> latvec.e12;
                 latvec.e12 = latvec.e12 / 2.0;
@@ -283,7 +292,7 @@ bool read_lattice_constant(std::ifstream& ifa,
         else if(latName=="fco")
         {//face-centered orthorhombic, ibrav = 10
             double bba = 0.0; double cba = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> bba;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cba);
@@ -296,7 +305,7 @@ bool read_lattice_constant(std::ifstream& ifa,
         else if(latName=="bco")
         {//body-centered orthorhombic, ibrav = 11
             double bba = 0.0; double cba = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> bba;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cba);
@@ -311,7 +320,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             double bba = 0.0; double cba = 0.0;
             double cosab = 0.0;
             double e21 = 0.0; double e22 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> bba >> cba;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab);
@@ -327,7 +336,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             double bba = 0.0; double cba = 0.0;
             double cosab = 0.0;
             double e21 = 0.0; double e22 = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> bba >> cba;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cosab);
@@ -348,7 +357,7 @@ bool read_lattice_constant(std::ifstream& ifa,
             double cosbc = 0.0; 
             double sinab = 0.0;
             double term = 0.0;
-            if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "LATTICE_PARAMETERS") )
+            if( ModuleBase::GlobalFunc::SCAN_LINE_BEGIN(ifa, "LATTICE_PARAMETERS") )
             {
                 ifa >> bba >> cba >> cosab >> cosac;
                 ModuleBase::GlobalFunc::READ_VALUE(ifa, cosbc);
@@ -363,7 +372,6 @@ bool read_lattice_constant(std::ifstream& ifa,
         }
         else
         { 
-            std::cout << "latname is : " << latName << std::endl;
             ModuleBase::WARNING_QUIT("unitcell::read_lattice_constant","latname not supported!");
         }
     }
@@ -383,4 +391,4 @@ bool read_lattice_constant(std::ifstream& ifa,
     return true;
 }
 
-}
+}