read_wfc

Author: mohanchen

source/source_io/get_wf_lcao.cpp

@@ -204,8 +204,8 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     }
 
 
-    const int iter = -1; // -1 means electronic iteration number will not appear in file name
     const int istep = -1; // -1 means ionic iteration number will not appear in file name
+    const int iter = -1; // -1 means electronic iteration number will not appear in file name
     ModuleIO::write_wfc_pw(istep, iter, GlobalV::KPAR,
                            GlobalV::MY_POOL,
                            GlobalV::MY_RANK,
@@ -369,8 +369,8 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     }
 
-    const int iter = -1; // -1 means electronic iteration number will not appear in file name
     const int istep = -1; // -1 means ionic iteration number will not appear in file name
+    const int iter = -1; // -1 means electronic iteration number will not appear in file name
     ModuleIO::write_wfc_pw(istep, iter, GlobalV::KPAR,
                            GlobalV::MY_POOL,
                            GlobalV::MY_RANK,

source/source_io/read_wfc_nao.cpp

@@ -31,7 +31,7 @@ bool ModuleIO::read_wfc_nao(
 	const int nkstot,
 	const int nspin,
     const int skip_band,
-    const int nstep)
+    const int istep)
 {
     ModuleBase::TITLE("ModuleIO", "read_wfc_nao");
     ModuleBase::timer::tick("ModuleIO", "read_wfc_nao");
@@ -158,12 +158,12 @@ bool ModuleIO::read_wfc_nao(
             const bool out_app_flag = false;
             std::stringstream error_message;
             std::string readin_dir = global_readin_dir;
-            if(nstep >= 0)
+            if(istep >= 0)
             {
                 readin_dir = readin_dir + "WFC/";
             }
             std::string ss = ModuleIO::filename_output(readin_dir,"wf","nao",
-                    ik,ik2iktot,nspin,nkstot,out_type,out_app_flag,gamma_only,nstep);
+                    ik,ik2iktot,nspin,nkstot,out_type,out_app_flag,gamma_only,istep);
 
             read_success = read_one_file(ss, error_message, ik, ctot);
             errors = error_message.str();
@@ -211,7 +211,7 @@ template bool ModuleIO::read_wfc_nao<double>(const std::string& global_readin_di
 	const std::vector<int> &ik2iktot,
 	const int nkstot,
 	const int nspin,
-    const int nstep,
+    const int istep,
     const int skip_band);
 
 template bool ModuleIO::read_wfc_nao<std::complex<double>>(const std::string& global_readin_dir,
@@ -221,5 +221,5 @@ template bool ModuleIO::read_wfc_nao<std::complex<double>>(const std::string& gl
 	const std::vector<int> &ik2iktot,
 	const int nkstot,
 	const int nspin,
-    const int nstep,
+    const int istep,
 	const int skip_band);

source/source_io/read_wfc_nao.h

@@ -45,7 +45,7 @@ bool read_wfc_nao(
 	const int nkstot,
 	const int nspin,
     const int skip_band = 0,
-    const int nstep = -1);
+    const int istep = -1);
 
 } // namespace ModuleIO
 

source/source_io/test/read_wf2rho_pw_test.cpp

@@ -283,7 +283,11 @@ TEST_F(ReadWfcRhoTest, ReadWfcRho)
 
     const double ecutwfc = 20; // this is a fake number
 
-	ModuleIO::write_wfc_pw(
+
+    const int istep = -1; // -1 means ionic iteration number will not appear in file name
+    const int iter = -1; // -1 means electronic iteration number will not appear in file name
+
+	ModuleIO::write_wfc_pw(istep, iter,
 			kpar, my_pool, my_rank, nbands, nspin, npol,
 			GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL, 
 			PARAM.input.out_wfc_pw, ecutwfc, out_dir, *psi, *kv, wfcpw,

source/source_io/test/read_wfc_nao_test.cpp

@@ -29,7 +29,8 @@ std::string filename_output(
             const int out_type,
             const bool out_app_flag,
             const bool gamma_only,
-            const int istep)
+            const int istep,
+            const int iter)
 {
       return "./support/wfs1_nao.txt";
 }