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 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