Lines Matching refs:ifrag
150 INTEGER :: first_atom, force_method, global_charge, global_multpl, handle, i, ifrag, imo, & local
244 DO ifrag = 1, nfrags
252 CALL section_vals_val_set(dft_section, "CHARGE", i_val=charge_of_frag(ifrag))
253 CALL section_vals_val_set(dft_section, "MULTIPLICITY", i_val=multip_of_frag(ifrag))
259 first_atom = first_atom_of_frag(ifrag)
260 last_atom = last_atom_of_frag(ifrag)
298 CALL print_frag_info(atom_index, atom_type, ifrag, nfrags, &
299 charge_of_frag(ifrag), multip_of_frag(ifrag))
312 mscfg_env%energy_of_frag(ifrag) = qs_energy%total
315 mscfg_env%nmosets_of_frag(ifrag) = nmosets_of_frag
335 CALL dbcsr_create(mscfg_env%mos_of_frag(ifrag, imo), &
338 CALL dbcsr_copy(mscfg_env%mos_of_frag(ifrag, imo), &