fix the example 20_NO_KP_OHS_S4

Author: mohanchen

source/module_io/cal_r_overlap_R.cpp

@@ -459,7 +459,7 @@ void cal_r_overlap_R::out_rR(const UnitCell& ucell, const Grid_Driver& gd, const
             ssr << PARAM.globalv.global_out_dir << "data-rR-sparse.csr";
         }
 
-        if (binary)
+        if (binary) // .dat
         {
             ofs_tem1.close();
             int nlocal = PARAM.globalv.nlocal;
@@ -480,7 +480,7 @@ void cal_r_overlap_R::out_rR(const UnitCell& ucell, const Grid_Driver& gd, const
             ifs_tem1.close();
             out_r.close();
         }
-        else
+        else // .txt
         {
             ofs_tem1.close();
             if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag && step)
@@ -676,13 +676,13 @@ void cal_r_overlap_R::out_rR_other(const UnitCell& ucell, const int& istep, cons
 
         Parallel_Reduce::reduce_all(rR_nonzero_num, 3);
 
-        if (binary)
+        if (binary) // .dat
         {
             out_r.write(reinterpret_cast<char*>(&dRx), sizeof(int));
             out_r.write(reinterpret_cast<char*>(&dRy), sizeof(int));
             out_r.write(reinterpret_cast<char*>(&dRz), sizeof(int));
         }
-        else
+        else // .txt
         {
             out_r << dRx << " " << dRy << " " << dRz << std::endl;
         }

tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr renamed to tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr.ref

@@ -25,7 +25,6 @@ mixing_type		plain
 mixing_beta		0.7
 mixing_gg0      0.0
 
-out_mat_hs	1 10
 out_mat_hs2	1
 out_mat_r	1
-out_ndigits 5
+out_ndigits 5

tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT

@@ -333,9 +333,9 @@ fi
 #-----------------------------------
 #echo $has_hs2
 if ! test -z "$has_hs2"  && [  $has_hs2 == 1 ]; then
-    #python3 $COMPARE_SCRIPT data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8
+    #python3 $COMPARE_SCRIPT hrs1_nao.csr.ref OUT.autotest/hrs1_nao.csr 8
     #echo "CompareHR_pass $?" >>$1
-    python3 $COMPARE_SCRIPT data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8
+    python3 $COMPARE_SCRIPT srs1_nao.csr.ref OUT.autotest/srs1_nao.csr 8
     echo "CompareSR_pass $?" >>$1
 fi
 
@@ -353,7 +353,7 @@ fi
 #-----------------------------------
 #echo $has_mat_t
 if ! test -z "$has_mat_t"  && [  $has_mat_t == 1 ]; then
-    python3 $COMPARE_SCRIPT data-TR-sparse_SPIN0.csr.ref OUT.autotest/data-TR-sparse_SPIN0.csr 8
+    python3 $COMPARE_SCRIPT trs1_nao.csr.ref OUT.autotest/trs1_nao.csr 8
     echo "ComparerTR_pass $?" >>$1
 fi