diff --git a/src/driver.cpp b/src/driver.cpp index 3815ddcfa..149062fac 100644 --- a/src/driver.cpp +++ b/src/driver.cpp @@ -420,16 +420,16 @@ bool driver::scf::guess_energy(const json &json_guess, Molecule &mol, FockBuilde auto &Phi = mol.getOrbitals(); auto &nucs = mol.getNuclei(); auto &F_mat = mol.getFockMatrix(); - Phi.distribute(); + F_mat = ComplexMatrix::Zero(Phi.size(), Phi.size()); if (localize) orbital::localize(prec, Phi, F_mat); - else orbital::diagonalize(prec, Phi, F_mat); F.setup(prec); F_mat = F(Phi, Phi); mol.getSCFEnergy() = F.trace(Phi, nucs); F.clear(); + if (not localize) orbital::diagonalize(prec, Phi, F_mat); if (plevel == 1) mrcpp::print::footer(1, t_scf, 2); Timer t_eps;