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QuantumPackage/docs/source/programs/fcidump.rst

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.. _fcidump:
.. program:: fcidump
=======
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 :ref:`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:
.. hlist::
:columns: 3
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
* :c:data:`core_fock_operator`
* :c:data:`elec_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`elec_alpha_num`
* :c:data:`mo_one_e_integrals`
* :c:data:`n_core_orb`
* :c:data:`mo_integrals_threshold`
* :c:data:`list_inact`
* :c:data:`mo_integrals_map`
* :c:data:`core_energy`