Merge branch 'develop' into convert_vtxc_v

Author: PeizeLin

python/pyabacus/src/py_diago_david.hpp

@@ -132,7 +132,6 @@ class PyDiagoDavid
             const std::complex<double> *psi_in, 
             std::complex<double> *spsi_out, 
             const int nrow, 
-            const int npw, 
             const int nbands
         ) {
             syncmem_op()(this->ctx, this->ctx, spsi_out, psi_in, static_cast<size_t>(nbands * nrow));

source/module_base/global_variable.cpp

@@ -12,24 +12,6 @@
 #include <vector>
 namespace GlobalV
 {
-
-//----------------------------------------------------------
-// EXPLAIN : Basic Global Variables
-// In practice calculation, these values are set in
-// input.cpp.
-//----------------------------------------------------------
-int NBANDS = 0;
-int NLOCAL = 0;        // total number of local basis.
-
-double nupdown = 0.0;
-
-bool use_uspp = false;
-std::string KS_SOLVER = "cg";  // xiaohui add 2013-09-01
-double SEARCH_RADIUS = -1.0;
-
-int NB2D = 1;
-
-
 //----------------------------------------------------------
 // EXPLAIN : Parallel information
 //----------------------------------------------------------
@@ -52,21 +34,11 @@ int GRANK = MY_RANK;
 int GSIZE = DSIZE;
 
 //----------------------------------------------------------
-// EXPLAIN : The input file name and directory
+// EXPLAIN : ofstream for output
 //----------------------------------------------------------
 std::ofstream ofs_running;
 std::ofstream ofs_warning;
 std::ofstream ofs_info;   // output math lib info
 std::ofstream ofs_device; // output device info
 
-
-//==========================================================
-// device flags added by denghui
-//==========================================================
-std::string device_flag = "unknown";
-
-double nelec = 0;
-
-
-// on-site orbitals
 } // namespace GlobalV

source/module_base/global_variable.h

@@ -13,25 +13,6 @@
 
 namespace GlobalV
 {
-//==========================================================
-// EXPLAIN : Basic Global Variables
-//==========================================================
-
-extern int NBANDS;
-extern int NLOCAL;        // 1.1 // mohan add 2009-05-29
-
-extern double nupdown;
-extern bool use_uspp;
-
-extern std::string KS_SOLVER;  // xiaohui add 2013-09-01
-extern double SEARCH_RADIUS;   // 11.1 // mohan add 2011-03-10
-
-
-extern int NB2D;           // 16.5 dividsion of 2D_matrix.
-
-                         // pw, 2: real drho for lcao
-
-
 //========================================================================
 // EXPLAIN : Parallel information
 // GLOBAL VARIABLES :
@@ -84,30 +65,5 @@ extern std::ofstream ofs_running;
 extern std::ofstream ofs_warning;
 extern std::ofstream ofs_info;
 extern std::ofstream ofs_device;
-
-
-// mixing parameters
-
-//==========================================================
-// device flags added by denghui
-//==========================================================
-extern std::string device_flag;
-//==========================================================
-// precision flags added by denghui
-//==========================================================
-
-                             //  "out_chg" elec step.
-/// @brief method to initialize wavefunction
-/// @author kirk0830, 20230920
-/// @brief whether use the new psi initializer to initialize psi
-/// @author ykhuang, 20230920
-
-extern double nelec;
-
-// Deltaspin related
-
-// Quasiatomic orbital related
-
-// radius of on-site orbitals
 } // namespace GlobalV
 #endif

source/module_base/module_device/device.cpp

@@ -148,13 +148,12 @@ int set_device_by_rank(const MPI_Comm mpi_comm) {
 #endif
 
 std::string get_device_flag(const std::string &device,
-                            const std::string &ks_solver,
                             const std::string &basis_type) {
 if (device == "cpu") {
   return "cpu"; // no extra checks required
 }
 std::string error_message;
-if (device != "" and device != "gpu")
+if (device != "auto" and device != "gpu")
 {
   error_message += "Parameter \"device\" can only be set to \"cpu\" or \"gpu\"!";
   ModuleBase::WARNING_QUIT("device", error_message);

source/module_base/module_device/device.h

@@ -44,10 +44,9 @@ int get_device_kpar(const int& kpar);
 
 /**
  * @brief Get the device flag object
- * for module_io PARAM.globalv.device_flag
+ * for module_io PARAM.inp.device
  */
 std::string get_device_flag(const std::string& device,
-                            const std::string& ks_solver,
                             const std::string& basis_type);
 
 #if __MPI

source/module_cell/cal_atoms_info.h

@@ -24,10 +24,10 @@ class CalAtomsInfo
             {
                 for (int ia = 0; ia < atoms[it].na; ++ia)
                 {
-                    GlobalV::nupdown += atoms[it].mag[ia];
+                    para.input.nupdown  += atoms[it].mag[ia];
                 }
             }
-            GlobalV::ofs_running << " The readin total magnetization is " << GlobalV::nupdown << std::endl;
+            GlobalV::ofs_running << " The readin total magnetization is " << para.inp.nupdown  << std::endl;
         }
 
         if (!para.inp.use_paw)
@@ -37,38 +37,37 @@ class CalAtomsInfo
             {
                 if (atoms[it].ncpp.tvanp)
                 {
-                    GlobalV::use_uspp = true;
+                    para.sys.use_uspp = true;
                 }
             }
 
             // calculate the total number of local basis
-            GlobalV::NLOCAL = 0;
+            para.sys.nlocal = 0;
             for (int it = 0; it < ntype; ++it)
             {
                 const int nlocal_it = atoms[it].nw * atoms[it].na;
                 if (para.inp.nspin != 4)
                 {
-                    GlobalV::NLOCAL += nlocal_it;
+                    para.sys.nlocal += nlocal_it;
                 }
                 else
                 {
-                    GlobalV::NLOCAL += nlocal_it * 2; // zhengdy-soc
+                    para.sys.nlocal += nlocal_it * 2; // zhengdy-soc
                 }
             }
         }
 
         // calculate the total number of electrons
-        cal_nelec(atoms, ntype, GlobalV::nelec);
+        cal_nelec(atoms, ntype, para.input.nelec);
 
         // autoset and check GlobalV::NBANDS
         std::vector<double> nelec_spin(2, 0.0);
         if (para.inp.nspin == 2)
         {
-            nelec_spin[0] = (GlobalV::nelec + GlobalV::nupdown) / 2.0;
-            nelec_spin[1] = (GlobalV::nelec - GlobalV::nupdown) / 2.0;
+            nelec_spin[0] = (para.inp.nelec + para.inp.nupdown ) / 2.0;
+            nelec_spin[1] = (para.inp.nelec - para.inp.nupdown ) / 2.0;
         }
-        cal_nbands(GlobalV::nelec, GlobalV::NLOCAL, nelec_spin, GlobalV::NBANDS);
-
+        cal_nbands(para.inp.nelec, para.sys.nlocal, nelec_spin, para.input.nbands);
         return;
     }
 };