update the reading wave functions according to eig.txt instead of the old istate.info

Author: mohanchen

source/module_io/read_wf2rho_pw.cpp

@@ -65,7 +65,7 @@ void ModuleIO::read_wf2rho_pw(
     ModuleBase::matrix wg_tmp(nkstot, nbands);
     if (my_rank == 0)
     {
-        std::string filename = readin_dir + "istate.info";
+        std::string filename = readin_dir + "eig.txt";
         std::ifstream ifs(filename);
 
 		if(!ifs)
@@ -79,33 +79,19 @@ void ModuleIO::read_wf2rho_pw(
             ofs_running << " Find file containing weights of wave function: " << filename << std::endl;
         }
 
-        std::string useless;
-        if (nspin == 2)
-        {
-            const int nkstot_np = nkstot / 2;
-            for (int iktot_np = 0; iktot_np < nkstot_np; ++iktot_np)
-            {
-                ifs >> useless;
-                getline(ifs, useless);
-                for (int ib = 0; ib < nbands; ++ib)
-                {
-                    ifs >> useless >> useless >> wg_tmp(iktot_np, ib) >> useless >> wg_tmp(iktot_np + nkstot_np, ib);
-                }
-            }
-        }
-        else
-        {
-            for (int ik_tot = 0; ik_tot < nkstot; ++ik_tot)
-            {
-                ifs >> useless;
-                getline(ifs, useless);
-                for (int ib = 0; ib < nbands; ++ib)
-                {
-                    ifs >> useless >> useless >> wg_tmp(ik_tot, ib);
-                }
-            }
-        }
-    }
+		std::string useless;
+		getline(ifs, useless);
+		getline(ifs, useless);
+		for (int ik_tot = 0; ik_tot < nkstot; ++ik_tot)
+		{
+			ifs >> useless;
+			getline(ifs, useless);
+			for (int ib = 0; ib < nbands; ++ib)
+			{
+				ifs >> useless >> useless >> wg_tmp(ik_tot, ib);
+			}
+		}
+	}
 
 #ifdef __MPI
     MPI_Bcast(wg_tmp.c, nkstot * nbands, MPI_DOUBLE, 0, MPI_COMM_WORLD);

source/module_io/write_istate_info.cpp

@@ -77,7 +77,7 @@ void ModuleIO::write_istate_info(const ModuleBase::matrix &ekb,const ModuleBase:
             if (GlobalV::MY_POOL == ip && ip_flag)
             {
                 std::ofstream ofs_eig(filename.c_str(), std::ios::app);
-                ofs_eig << std::setprecision(5);
+                ofs_eig << std::setprecision(8);
                 ofs_eig << std::setiosflags(std::ios::showpoint);
 
                 const int start_ik = nks_np * is;
@@ -89,12 +89,12 @@ void ModuleIO::write_istate_info(const ModuleBase::matrix &ekb,const ModuleBase:
                             << " Cartesian=" << kv.kvec_c[ik].x << " " << kv.kvec_c[ik].y
                             << " " << kv.kvec_c[ik].z << " (" << ngk_tot[ik] << " plane wave)" << std::endl;
 
-                    ofs_eig << std::setprecision(6);
+                    ofs_eig << std::setprecision(12);
                     ofs_eig << std::setiosflags(std::ios::showpoint);
                     for (int ib = 0; ib < ekb.nc; ib++)
                     {
-                        ofs_eig << std::setw(8) << ib + 1 << std::setw(15) << ekb(ik, ib) * ModuleBase::Ry_to_eV
-                                << std::setw(15) << wg(ik, ib) << std::endl;
+                        ofs_eig << " " << ib + 1 << " " << ekb(ik, ib) * ModuleBase::Ry_to_eV
+                                << " " << wg(ik, ib) << std::endl;
                     }
                     ofs_eig << std::endl;
                 }

tests/01_PW/057_PW_SO_IW/eig.txt

@@ -0,0 +1,42 @@
+ Electronic state energy (eV) and occupations
+ Spin number 4
+ spin=1 k-point=1/1 Cartesian=0.0000000 0.0000000 0.0000000 (459 plane wave)
+ 1 -5.80225222622 1.00000000000
+ 2 -4.86534434633 1.00000000000
+ 3 -1.35559361415 1.00000000000
+ 4 -1.28770881944 1.00000000000
+ 5 -1.20706060019 1.00000000000
+ 6 -0.832239230496 1.00000000000
+ 7 -0.745307723916 1.00000000000
+ 8 -0.697268567366 1.00000000000
+ 9 -0.112301628562 1.00000000000
+ 10 0.123623125781 1.00000000000
+ 11 0.341813744923 1.00000000000
+ 12 0.428354671894 1.00000000000
+ 13 5.04091981334 1.00000000000
+ 14 5.77892613770 1.00000000000
+ 15 7.80569592791 1.00000000000
+ 16 7.87725397013 1.00000000000
+ 17 8.15442595699 1.00000000000
+ 18 8.89322368722 1.00000000000
+ 19 9.11964038392 0.00000000000
+ 20 9.19552421755 0.00000000000
+ 21 10.5213838032 0.00000000000
+ 22 10.6320182260 0.00000000000
+ 23 10.8531271179 0.00000000000
+ 24 11.3477901066 0.00000000000
+ 25 11.5256948470 0.00000000000
+ 26 11.6581831328 0.00000000000
+ 27 14.3648470428 0.00000000000
+ 28 14.6499211384 0.00000000000
+ 29 20.2108680938 0.00000000000
+ 30 20.2320077701 0.00000000000
+ 31 20.2362409803 0.00000000000
+ 32 20.3432622143 0.00000000000
+ 33 20.4942834293 0.00000000000
+ 34 20.6081562024 0.00000000000
+ 35 20.6542582936 0.00000000000
+ 36 20.6743662012 0.00000000000
+ 37 21.2186717697 0.00000000000
+ 38 21.4338476449 0.00000000000
+