fcidump.rst

fcidump

fcidump

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

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

The fcidump program supports 3 types of 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:

• :ccore_energy
• :ccore_fock_operator
• :celec_alpha_num
• :celec_beta_num
• :celec_num
• :cezfio_filename
• :clist_act
• :cmo_integrals_map
• :cmo_integrals_threshold
• :cmo_one_e_integrals
• :cmo_two_e_integrals_in_map
• :cn_act_orb
• :cn_core_orb