fcidump

Produce a regular FCIDUMP file from the MOs stored in the EZFIO folder.

To specify an active space, the class of the mos have to set in the EZFIO folder (see qp_set_mo_class).

The fcidump program supports 3 types of MO_class :

• the “core” orbitals which are always doubly occupied in the calculation
• the “del” orbitals that are never occupied in the calculation
• the “act” orbitals that will be occupied by a varying number of electrons

Needs:

elec_beta_num ezfio_filename core_fock_operator elec_num

mo_two_e_integrals_in_map elec_alpha_num mo_one_e_integrals n_core_orb

mo_integrals_threshold list_inact mo_integrals_map core_energy