BEGIN_SHELL [ /usr/bin/python ] from ezfio_with_default import EZFIO_Provider T = EZFIO_Provider() T.set_type ( "integer" ) T.set_name ( "N_states" ) T.set_doc ( "Number of states to consider" ) T.set_ezfio_dir ( "determinants" ) T.set_ezfio_name( "N_states" ) T.set_output ( "output_dets" ) print T T.set_name ( "N_det_max_jacobi" ) T.set_doc ( "Maximum number of determinants diagonalized by Jacobi" ) T.set_ezfio_name( "N_det_max_jacobi" ) print T T.set_type ( "logical" ) T.set_name ( "read_wf" ) T.set_doc ( "If true, read the wave function from the EZFIO file" ) T.set_ezfio_name( "read_wf" ) T.set_output ( "output_dets" ) print T T.set_type ( "logical" ) T.set_name ( "only_single_double_dm" ) T.set_doc ( "If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements" ) T.set_ezfio_name( "only_single_double_dm" ) T.set_output ( "output_dets" ) print T T.set_name ( "s2_eig" ) T.set_doc ( "Force the wave function to be an eigenfunction of S^2" ) T.set_ezfio_name( "s2_eig" ) print T END_SHELL BEGIN_PROVIDER [ integer, N_states_diag ] implicit none BEGIN_DOC ! Number of states to consider for the diagonalization END_DOC logical :: has PROVIDE ezfio_filename call ezfio_has_determinants_n_states_diag(has) if (has) then call ezfio_get_determinants_n_states_diag(N_states_diag) else N_states_diag = N_states endif call write_time(output_dets) call write_int(output_dets, N_states_diag, & 'N_states_diag') END_PROVIDER