diff --git a/src/md.cc b/src/md.cc index 5e016941..f7fe934d 100644 --- a/src/md.cc +++ b/src/md.cc @@ -576,18 +576,8 @@ void MGmol::md(OrbitalsType** orbitals, Ions& ions) ct.steps = md_iteration_; -#if EXTRAPOLATE_RHO - if (onpe0) os_ << "Extrapolate rho..." << std::endl; - rho_->axpyRhoc(-1., rhoc_); - rho_->extrapolate(); -#endif - moveVnuc(ions); -#if EXTRAPOLATE_RHO - rho_->axpyRhoc(1., rhoc_); -#endif - if (!small_move) { orbitals_extrapol_->clearOldOrbitals(); @@ -669,8 +659,7 @@ void MGmol::md(OrbitalsType** orbitals, Ions& ions) } template -void MGmol::loadRestartFile( - const std::string filename) +void MGmol::loadRestartFile(const std::string filename) { MGmol_MPI& mmpi(*(MGmol_MPI::instance())); Control& ct = *(Control::instance()); @@ -688,7 +677,9 @@ void MGmol::loadRestartFile( if (ierr < 0) { if (onpe0) - (*MPIdata::serr) << "loadRestartFile: failed to read the restart file." << std::endl; + (*MPIdata::serr) + << "loadRestartFile: failed to read the restart file." + << std::endl; global_exit(0); }