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LLNL · Dec 13, 2024 · cac12ac · cac12ac
1 parent b09a20f
commit cac12ac
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Showing 4 changed files with 33 additions and 19 deletions.
diff --git a/src/MGmol.h b/src/MGmol.h
@@ -359,8 +359,9 @@ class MGmol : public MGmolInterface
     }
 
 #ifdef MGMOL_HAS_LIBROM
-    int save_orbital_snapshot(std::string snapshot_dir, OrbitalsType& orbitals);
-    void project_orbital(std::string snapshot_dir, int rdim, OrbitalsType& orbitals);
+    int save_orbital_snapshot(std::string file_path, OrbitalsType& orbitals);
+    void project_orbital(std::string file_path, int rdim, OrbitalsType& orbitals);
+    void set_orbital(std::string file_path, int rdim, OrbitalsType& orbitals);
 #endif
 };
 // Instantiate static variables here to avoid clang warnings

diff --git a/src/md.cc b/src/md.cc
@@ -493,7 +493,6 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
         force(**orbitals, ions);
 
 #ifdef MGMOL_HAS_LIBROM
-        // TODO: cleanup
         if (ct.getROMOptions().num_orbbasis > 0)
         {
             if (onpe0)

diff --git a/src/rom.cc b/src/rom.cc
@@ -91,6 +91,27 @@ void MGmol<OrbitalsType>::project_orbital(std::string file_path, int rdim, Orbit
     }
 }
 
+template <class OrbitalsType>
+void MGmol<OrbitalsType>::set_orbital(std::string file_path, int rdim, OrbitalsType& orbitals)
+{
+    const int dim = orbitals.getLocNumpt();
+    const int totalSamples = orbitals.chromatic_number();
+
+    CAROM::BasisReader reader(file_path);
+    CAROM::Matrix* orbital_basis = reader.getSpatialBasis(rdim);
+
+    Control& ct = *(Control::instance());
+    Mesh* mymesh           = Mesh::instance();
+    pb::GridFunc<ORBDTYPE> gf_psi(mymesh->grid(), ct.bcWF[0], ct.bcWF[1], ct.bcWF[2]);
+    CAROM::Vector psi;
+    for (int i = 0; i < rdim; ++i)
+    {
+        orbital_basis->getColumn(i, psi);
+        gf_psi.assign(psi.getData());
+        orbitals.setPsi(gf_psi, i);
+    }
+}
+
 template class MGmol<LocGridOrbitals>;
 template class MGmol<ExtendedGridOrbitals>;
 

diff --git a/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc b/tests/PinnedH2O_3DOF/testPinnedH2O_3DOF.cc
@@ -17,7 +17,6 @@
 
 #ifdef MGMOL_HAS_LIBROM
 #include "librom.h"
-#endif  // MGMOL_HAS_LIBROM
 
 #include <cassert>
 #include <iostream>
@@ -154,8 +153,12 @@ int main(int argc, char** argv)
             }
         }
 
-        // compute energy and forces again using wavefunctions
-        // from previous call
+        // compute energy and forces again with projected problem onto ROM subspace
+        if (MPIdata::onpe0)
+        {
+            std::cout << "Loading ROM basis " << ct.getROMOptions().basis_file << std::endl;
+            std::cout << "ROM basis dimension = " << ct.getROMOptions().num_orbbasis << std::endl;
+        }
         Mesh* mymesh           = Mesh::instance();
         const pb::Grid& mygrid = mymesh->grid();
 
@@ -166,19 +169,8 @@ int main(int argc, char** argv)
             ct.numst, ct.bcWF, projmatrices.get(), nullptr, nullptr, nullptr,
             nullptr);
 
-#ifdef MGMOL_HAS_LIBROM
-        CAROM::BasisReader reader(ct.getROMOptions().basis_file);
-        CAROM::Matrix* Psi = reader.getSpatialBasis(ct.getROMOptions().num_orbbasis);
-        //mgmol->carom_matrix_to_orbitals(Psi, orbitals);
-        pb::GridFunc<ORBDTYPE> gf_psi(mymesh->grid(), ct.bcWF[0], ct.bcWF[1], ct.bcWF[2]);
-        CAROM::Vector psi;
-        for (int i = 0; i < Psi->numColumns(); ++i)
-        {
-            Psi->getColumn(i, psi);
-            gf_psi.assign(psi.getData());
-            orbitals.setPsi(gf_psi, i);
-        }
-#endif  // MGMOL_HAS_LIBROM
+        MGmol<ExtendedGridOrbitals>* mgmol_ = dynamic_cast<MGmol<ExtendedGridOrbitals>*>(mgmol);
+        mgmol_->set_orbital(ct.getROMOptions().basis_file, ct.getROMOptions().num_orbbasis, orbitals);
 
         //
         // evaluate energy and forces again
@@ -219,3 +211,4 @@ int main(int argc, char** argv)
 
     return 0;
 }
+#endif  // MGMOL_HAS_LIBROM