MGmol<OrbitalsType>::loadOrbitalFromRestartFile tested with Carbyne e…

…xample.

examples/Carbyne/carbyne.cfg

@@ -23,4 +23,4 @@ atol=1.e-8
 [Orbitals]
 initial_type=Fourier
 [Restart]
-output_level=3
+output_level=4

examples/Carbyne/carbyne.rom.cfg

@@ -0,0 +1,31 @@
+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx= 96
+ny= 96
+nz= 192
+[Domain]
+ox= -10.
+oy= -10.
+oz= -20.
+lx= 20.
+ly= 20.
+lz= 40.
+[Potentials]
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+pseudopotential=pseudo.C_ONCV_PBE_SG15
+[Run]
+type=QUENCH
+[Quench]
+max_steps=10
+atol=1.e-8
+[Orbitals]
+initial_type=Fourier
+[Restart]
+output_level=4
+# input_level=4
+# input_filename=snapshot0_24_109_22_36
+
+[ROM.offline]
+restartFilename=snapshot0_24_109_22_39

src/MGmol.h

@@ -132,9 +132,6 @@ class MGmol : public MGmolInterface
     int dumprestartFile(OrbitalsType** orbitals, Ions& ions,
         Rho<OrbitalsType>& rho, const bool write_extrapolated_wf,
         const short count);
-#ifdef MGMOL_HAS_LIBROM
-    int save_orbital_snapshot(std::string snapshot_dir, OrbitalsType& orbitals);
-#endif
 
     void swapColumnsVect(dist_matrix::DistMatrix<DISTMATDTYPE>& evect,
         const dist_matrix::DistMatrix<DISTMATDTYPE>& hb2N,
@@ -308,6 +305,9 @@ class MGmol : public MGmolInterface
     }
 
     OrbitalsType* loadOrbitalFromRestartFile(const std::string filename);
+#ifdef MGMOL_HAS_LIBROM
+    int save_orbital_snapshot(std::string snapshot_dir, OrbitalsType& orbitals);
+#endif
 };
 // Instantiate static variables here to avoid clang warnings
 template <class OrbitalsType>

src/rom_workflows.cc

@@ -18,6 +18,9 @@ void readRestartFiles(MGmolInterface *mgmol_)
     MGmol<OrbitalsType> *mgmol = static_cast<MGmol<OrbitalsType> *>(mgmol_);
 
     OrbitalsType *orbitals = mgmol->loadOrbitalFromRestartFile(rom_options.restart_filename);
+
+    mgmol->save_orbital_snapshot("test", *orbitals);
+
     delete orbitals;
 }