diff --git a/src/md.cc b/src/md.cc index 776886c4..c01589e5 100644 --- a/src/md.cc +++ b/src/md.cc @@ -722,18 +722,15 @@ OrbitalsType* MGmol::loadOrbitalFromRestartFile( then function is set as previous orbitals, while the extrapolated function is set as the current orbitals. This is how the restart file is saved via dumprestartFile. + + For now, we just enforce to not use the restart files with extrapolation. */ if (flag_extrapolated_data) { - orbitals_extrapol_ - = OrbitalsExtrapolationFactory::create( - ct.WFExtrapolation()); - - if (onpe0) os_ << "Create new orbitals_minus1..." << std::endl; + if (onpe0) + (*MPIdata::serr) << "loadRestartFile: does not support restart files with extrapolation." << std::endl; - orbitals_extrapol_->setupPreviousOrbitals(&restart_orbitals, - proj_matrices_, lrs_, local_cluster_, currentMasks_, corrMasks_, - h5file); + global_exit(0); } /* main workflow delete h5f_file_ here, meaning the loading is over. */