FCIDUMP(1)

NAME
fcidump - | Quantum Package > 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:

•   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

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner