commented unnecessary part.

LLNL · May 2, 2024 · 9989a50 · 9989a50
1 parent c147bb5
commit 9989a50
Showing 1 changed file with 51 additions and 34 deletions.
diff --git a/src/md.cc b/src/md.cc
@@ -693,35 +693,42 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(const std::string
 
     /* This corresponds to MGmol<OrbitalsType>::initial */
     {
-        // If not an initial run read data from files
-        if (ct.isLocMode())
-        {
-            std::string name = "ExtrapolatedFunction";
-            if (ct.verbose > 0)
-                printWithTimeStamp(
-                    "read LRs from ExtrapolatedFunction database...", os_);
-            int n = read_restart_lrs(h5file, name);
-            if (n == 0)
-            {
-                if (ct.verbose > 0)
-                    printWithTimeStamp("read LRs from Function database...", os_);
-                name = "Function";
-                n    = read_restart_lrs(h5file, name);
-            }
-            if (n < 0) return nullptr;
-
-            if (n > 0) lrs_->setup();
-        }
+        /*
+            Just for the orbital loading, this part is currently not needed.
+            but left commented here for future reference.
+        */
+        // // If not an initial run read data from files
+        // if (ct.isLocMode())
+        // {
+        //     std::string name = "ExtrapolatedFunction";
+        //     if (ct.verbose > 0)
+        //         printWithTimeStamp(
+        //             "read LRs from ExtrapolatedFunction database...", os_);
+        //     int n = read_restart_lrs(h5file, name);
+        //     if (n == 0)
+        //     {
+        //         if (ct.verbose > 0)
+        //             printWithTimeStamp("read LRs from Function database...", os_);
+        //         name = "Function";
+        //         n    = read_restart_lrs(h5file, name);
+        //     }
+        //     if (n < 0) return nullptr;
+
+        //     if (n > 0) lrs_->setup();
+        // }
 
         // Copy from current orbital, instead of constructing brand-new one
         restart_orbitals = new OrbitalsType("ForLoading", *current_orbitals_, false);
 
-        // TODO(kevin): do we need this?
+        /*
+            Just for the orbital loading, this part is currently not needed.
+            but left commented here for future reference.
+        */
         // increaseMemorySlotsForOrbitals<MemorySpaceType>();
 
-        // If not an initial run read data from files
-        md_time_      = h5file.getMDTimeFromFile();
-        md_iteration_ = h5file.getMDstepFromFile();
+        // // If not an initial run read data from files
+        // md_time_      = h5file.getMDTimeFromFile();
+        // md_iteration_ = h5file.getMDstepFromFile();
 
         /* This corresponds to MGmol<OrbitalsType>::read_restart_data */
         {
@@ -731,14 +738,20 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(const std::string
             ierr = restart_orbitals->read_func_hdf5(h5file);
         }   // read_restart_data
 
-        // TODO(kevin): Do we need this routine?
-        restart_orbitals->applyMask();
+        /*
+            Just for the orbital loading, this part is currently not needed.
+            but left commented here for future reference.
+        */
+        // restart_orbitals->applyMask();
 
     }   // initial()
 
     /* This corresponds to MGmol<OrbitalsType>::md */
     {
-        // TODO(kevin): do we need this?
+        /*
+            Just for the orbital loading, this part is currently not needed.
+            but left commented here for future reference.
+        */
         // if (!ct.override_restart)
         // {
         //     if (onpe0) os_ << "Use restart file to initialize MD..." << std::endl;
@@ -778,15 +791,19 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(const std::string
             dm_strategy_->update();
         }
 
-        DFTsolver<OrbitalsType>::setItCountLarge();
+        /*
+            Just for the orbital loading, this part is currently not needed.
+            but left commented here for future reference.
+        */
+        // DFTsolver<OrbitalsType>::setItCountLarge();
 
-        // check if we are restarting from an MD dump
-        // no extrapolated functions -> atomic positions were extrapolated
-        // in stepper->init()
-        if (!flag_extrapolated_data)
-        {
-            moveVnuc(*ions_);
-        }
+        // // check if we are restarting from an MD dump
+        // // no extrapolated functions -> atomic positions were extrapolated
+        // // in stepper->init()
+        // if (!flag_extrapolated_data)
+        // {
+        //     moveVnuc(*ions_);
+        // }
 
         /* main workflow delete h5f_file_ here, meaning the loading is over. */
         // delete h5f_file_;