BEGIN_PROVIDER [ double precision,thresh_SCF ] implicit none BEGIN_DOC ! Threshold on the convergence of the Hartree Fock energy END_DOC logical :: has PROVIDE ezfio_filename call ezfio_has_Hartree_Fock_thresh_SCF(has) if (has) then call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF) else thresh_SCF = 1.d-10 call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF) endif call write_time(output_Hartree_Fock) call write_double(output_Hartree_Fock, thresh_SCF, & 'thresh_SCF') END_PROVIDER BEGIN_PROVIDER [ integer, n_it_scf_max] implicit none BEGIN_DOC ! Maximum number of SCF iterations END_DOC logical :: has PROVIDE ezfio_filename call ezfio_has_Hartree_Fock_n_it_scf_max (has) if (has) then call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max) else n_it_scf_max = 30 call ezfio_set_Hartree_Fock_n_it_scf_max(n_it_scf_max) endif END_PROVIDER BEGIN_PROVIDER [ logical, do_DIIS ] implicit none BEGIN_DOC ! If True, compute integrals on the fly END_DOC logical :: has PROVIDE ezfio_filename call ezfio_has_Hartree_Fock_DIIS(has) if (has) then call ezfio_get_Hartree_Fock_DIIS(do_DIIS) else do_DIIS = .False. call ezfio_set_Hartree_Fock_DIIS(do_DIIS) endif END_PROVIDER