update the readin wave function information

Author: mohanchen

source/module_elecstate/module_charge/charge_init.cpp

@@ -247,7 +247,8 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
         const K_Vectors* kv = reinterpret_cast<const K_Vectors*>(klist);
         const int nkstot = kv->get_nkstot();
         const std::vector<int>& isk = kv->isk;
-        ModuleIO::read_wf2rho_pw(pw_wfc, symm, kv->ik2iktot.data(), nkstot, isk, *this);
+        ModuleIO::read_wf2rho_pw(pw_wfc, symm, kv->ik2iktot, 
+          nkstot, isk, *this, GlobalV::ofs_running);
     }
 }
 

source/module_esolver/esolver.cpp

@@ -96,7 +96,7 @@ std::string determine_type()
         ModuleBase::WARNING_QUIT("ESolver", "No such esolver_type combined with basis_type");
     }
 
-    GlobalV::ofs_running << "\n The esolver type: " << esolver_type << std::endl;
+    GlobalV::ofs_running << "\n Energy Solver:" << esolver_type << std::endl;
 
     auto device_info = PARAM.inp.device;
 

source/module_esolver/esolver_ks.cpp

@@ -58,7 +58,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     ESolver_FP::before_all_runners(ucell, inp);
 
     classname = "ESolver_KS";
-    basisname = "PLEASE ADD BASISNAME FOR CURRENT ESOLVER.";
+    basisname = "";
 
     scf_thr = PARAM.inp.scf_thr;
     scf_ene_thr = PARAM.inp.scf_ene_thr;

source/module_io/cal_dos.cpp

@@ -17,7 +17,6 @@ void ModuleIO::prepare_dos(std::ofstream& ofs_running,
 		double &emin)
 {
 	ofs_running << " DOS CALCULATIONS BEGINS" << std::endl;
-
 	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
 		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
 	ofs_running << " |                                            "

source/module_io/read_wf2rho_pw.cpp

@@ -9,14 +9,27 @@
 
 void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
                                ModuleSymmetry::Symmetry& symm,
-                               const int* ik2iktot,
+                               const std::vector<int> &ik2iktot,
                                const int nkstot,
-                               const std::vector<int>& isk,
-                               Charge& chg)
+                               const std::vector<int> &isk,
+							   Charge& chg,
+							   std::ofstream &ofs_running)
 {
     ModuleBase::TITLE("ModuleIO", "read_wf2rho_pw");
     ModuleBase::timer::tick("ModuleIO", "read_wf2rho_pw");
 
+	ofs_running << " READING WAVE FUNCTIONS" << std::endl;
+	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+	ofs_running << " |                                            "
+		"                        |" << std::endl;
+	ofs_running << " | Reading electronic wave functions in plane wave basis set and      |" << std::endl;
+	ofs_running << " | evaluate charge density based on these wave functions              |" << std::endl;
+	ofs_running << " |                                            "
+		"                        |" << std::endl;
+	ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
+		">>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
+
     const int kpar = GlobalV::KPAR;
     const int my_pool = GlobalV::MY_POOL;
     const int my_rank = GlobalV::MY_RANK;
@@ -39,8 +52,20 @@ void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
     {
         std::string filename = PARAM.globalv.global_readin_dir + "istate.info";
         std::ifstream ifs(filename);
+
+		if(!ifs)
+		{
+            std::stringstream sss;
+            sss << "Cannot find file " << filename;
+			ModuleBase::WARNING_QUIT("ModuleIO::read_wf2rho_pw", sss.str());
+		}
+        else
+        {
+            ofs_running << " Find file containing weights of wave function: " << filename << std::endl;
+        }
+
         std::string useless;
-        if (PARAM.inp.nspin == 2)
+        if (nspin == 2)
         {
             const int nkstot_np = nkstot / 2;
             for (int iktot_np = 0; iktot_np < nkstot_np; ++iktot_np)
@@ -82,7 +107,7 @@ void ModuleIO::read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
         const int ikstot = ik2iktot[ik];
         filename << PARAM.globalv.global_readin_dir << "WAVEFUNC" << ikstot + 1 << ".dat";
         ModuleIO::read_wfc_pw(filename.str(), pw_wfc, ik, ikstot, nkstot, wfc_tmp);
-        if (PARAM.inp.nspin == 4)
+        if (nspin == 4)
         {
             std::vector<std::complex<double>> rho_tmp2(nrxx);
             for (int ib = 0; ib < nbands; ++ib)

source/module_io/read_wf2rho_pw.h

@@ -5,6 +5,7 @@
 #include "module_elecstate/module_charge/charge.h"
 
 #include <string>
+#include <fstream>
 
 namespace ModuleIO
 {
@@ -19,10 +20,11 @@ namespace ModuleIO
  */
 void read_wf2rho_pw(const ModulePW::PW_Basis_K* pw_wfc,
                      ModuleSymmetry::Symmetry& symm,
-                     const int* ik2iktot,
+                     const std::vector<int> &ik2iktot,
                      const int nkstot,
-                     const std::vector<int>& isk,
-                     Charge& chg);
+					 const std::vector<int> &isk,
+					 Charge& chg,
+					 std::ofstream &ofs_running);
 
 } // namespace ModuleIO
 

source/module_io/test/read_wf2rho_pw_test.cpp

@@ -222,7 +222,8 @@ TEST_F(ReadWfcRhoTest, ReadWfcRho)
     ModuleIO::write_wfc_pw("WAVEFUNC", *psi, *kv, wfcpw);
 
     // Read the wave functions to charge density
-    ModuleIO::read_wf2rho_pw(wfcpw, symm, kv->ik2iktot.data(), nkstot, kv->isk, chg);
+    std::ofstream running_log("running_log.txt"); 
+    ModuleIO::read_wf2rho_pw(wfcpw, symm, kv->ik2iktot, nkstot, kv->isk, chg, running_log);
 
     // compare the charge density
     for (int ir = 0; ir < rhopw->nrxx; ++ir)

tests/01_PW/105_PW_15_SO_wfcinit/INPUT

@@ -1,31 +1,32 @@
 INPUT_PARAMETERS
-#Parameters	(General)
-suffix	            autotest
-pseudo_dir	../../PP_ORB
-
+# general commands
 calculation         scf
-
+#noncolin           1
+lspinorb            1
 gamma_only          0
 symmetry            0
 
-#out_wfc_pw          2
+# directories to read wave functions
+suffix             autotest
+pseudo_dir         ../../PP_ORB
+read_file_dir      ./
+#out_wfc_pw        2
 init_chg           wfc
 init_wfc           file
 
-smearing_method            gaussian
-smearing_sigma               0.001
-
-ecutwfc             20
-scf_thr                 1e-6
-scf_nmax               2
-
-#noncolin           1
-lspinorb            1
-
+# plane wave basis and scf
 basis_type          pw
+ecutwfc             20
+scf_thr             1e-6
+scf_nmax            2
 ks_solver           dav
 pw_diag_thr         0.00001
 
+# charge mixing
 mixing_type         broyden
 mixing_beta         0.4
 mixing_gg0          1.5
+
+# smearing method
+smearing_method     gaussian
+smearing_sigma      0.001