Add options

LLNL · Apr 17, 2024 · 4a247f1 · 4a247f1
1 parent eaba2ad
commit 4a247f1
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Showing 6 changed files with 43 additions and 14 deletions.
diff --git a/src/Control.cc b/src/Control.cc
@@ -149,6 +149,7 @@ Control::Control()
     rom_offline                       = true; // TODO
     rom_online                        = false;
     rom_restore                       = false;
+    snapshot_basename                 = "coords.in_H2O_64_000000"; // TODO
 }
 
 void Control::setup(const MPI_Comm comm_global, const bool with_spin,
@@ -1910,6 +1911,12 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
 
         maxDistanceAtomicInfo_ = vm["Parallel.atomic_info_radius"].as<float>();
 
+        // ROM flags
+        //rom_offline = vm["ROM.offline"].as<bool>() ? 1 : 0;
+        //rom_online = vm["ROM.online"].as<bool>() ? 1 : 0;
+        //rom_restore = vm["ROM.restore"].as<bool>() ? 1 : 0;
+        //snapshot_basename = vm["atomicCoordinates"].as<std::vector<std::string>>()[0];
+
         // options not available in configure file
         lr_updates_type         = 0;
         precond_factor_computed = false;

diff --git a/src/Control.h b/src/Control.h
@@ -712,6 +712,7 @@ class Control
     bool rom_offline;
     bool rom_online;
     bool rom_restore;
+    std::string snapshot_basename;
 };
 
 #endif
diff --git a/src/MGmol.cc b/src/MGmol.cc
@@ -1143,16 +1143,17 @@ void MGmol<OrbitalsType>::cleanup()
 
         if (ierr < 0)
             os_ << "WARNING: writing restart data failed!!!" << std::endl;
+    }
 
-        // Save orbital snapshots
-        if (ct.rom_offline > 0)
-        {
-            int ierr = save_orbital_snapshot(
-                h5restartfile.filename(), *current_orbitals_);
+    // Save orbital snapshots
+    if (ct.rom_offline > 0 && ct.AtomsDynamic() == AtomsDynamicType::Quench)
+    {
+        ct.snapshot_basename = "coords.in_H2O_64_000000";
+        int ierr = save_orbital_snapshot(
+            ct.snapshot_basename + "_quench", *current_orbitals_);
 
-            if (ierr < 0)
-                os_ << "WARNING: writing ROM snapshot data failed!!!" << std::endl;
-        }
+        if (ierr < 0)
+            os_ << "WARNING: writing ROM snapshot data failed!!!" << std::endl;
     }
 
     MPI_Barrier(comm_);

diff --git a/src/main.cc b/src/main.cc
@@ -305,7 +305,16 @@ int main(int argc, char** argv)
                 "Modulos or parameter to control how often clusters are "
                 "recomputed during md")("LoadBalancing.output_file",
                 po::value<string>()->default_value(""),
-                "Output file for dumping cluster information in vtk format");
+                "Output file for dumping cluster information in vtk format")(
+                "ROM.offline",
+                po::value<bool>()->default_value(false),
+                "online phase in ROM")(
+                "ROM.online",
+                po::value<bool>()->default_value(false),
+                "online phase in ROM")(
+                "ROM.restore",
+                po::value<bool>()->default_value(false),
+                "restore phase in ROM");
 
             // Hidden options, will be allowed in config file, but will not be
             // shown to the user.
@@ -434,7 +443,10 @@ int main(int argc, char** argv)
                 "approximation of density matrix. ")("DensityMatrix.tol",
                 po::value<float>()->default_value(1.e-7),
                 "tolerance, used in iterative DM computation convergence "
-                "criteria");
+                "criteria")(
+                "ROM.snapshot_basename", 
+                po::value<string>()->default_value(""),
+                "ROM snapshot basename");
 
             po::options_description cmdline_options;
             cmdline_options.add(generic);

diff --git a/src/md.cc b/src/md.cc
@@ -487,6 +487,16 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
             }
         }
 
+        // Save orbital snapshots
+        if (ct.rom_offline > 0)
+        {
+            int ierr = save_orbital_snapshot(
+                ct.snapshot_basename + "_MD" + std::to_string(mdstep), **orbitals);
+
+            if (ierr < 0)
+                os_ << "WARNING md(): writing ROM snapshot data failed!!!" << std::endl;
+        }
+
         if (onpe0)
             os_ << std::setprecision(12) << std::fixed << "%%  "
                 << md_iteration_ << "  IONIC CONFIGURATION ENERGY = " << eks

diff --git a/src/rom.cc b/src/rom.cc
@@ -22,6 +22,7 @@
 template <class OrbitalsType>
 int MGmol<OrbitalsType>::save_orbital_snapshot(std::string file_path, OrbitalsType& orbitals)
 {
+    std::cout << "rom.cc: save_orbital_snapshot: " << file_path << std::endl;
     std::string snapshot_filename = file_path;
     struct stat s; 
     if (stat(file_path.c_str(), &s) == 0)
@@ -30,9 +31,7 @@ int MGmol<OrbitalsType>::save_orbital_snapshot(std::string file_path, OrbitalsTy
             snapshot_filename = file_path + "/orbital";
         else if (s.st_mode & S_IFREG)
         {
-            std::string::size_type pos = file_path.rfind("/");
-            file_path = (pos == std::string::npos) ? "" : file_path.substr(0, pos);
-            snapshot_filename = file_path + "/orbital";
+            snapshot_filename = file_path + "_orbital";
         }
         else
         {
@@ -41,7 +40,6 @@ int MGmol<OrbitalsType>::save_orbital_snapshot(std::string file_path, OrbitalsTy
         }
     }
 
-
     const int dim = orbitals.getLocNumpt();
     const int totalSamples = orbitals.chromatic_number();