fcidump

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

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

The fcidump program supports 3 types of MO classes :

  • the core orbitals which are always doubly occupied in the calculation

  • the deleted orbitals that are never occupied in the calculation

  • the active orbitals that are occupied with a varying number of electrons

Needs:

  • core_energy

  • core_fock_operator

  • elec_alpha_num

  • elec_beta_num

  • elec_num

  • ezfio_filename

  • list_act

  • mo_integrals_map

  • mo_integrals_threshold

  • mo_one_e_integrals

  • mo_two_e_integrals_in_map

  • n_act_orb

  • n_core_orb