mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
46 lines
1.0 KiB
ReStructuredText
46 lines
1.0 KiB
ReStructuredText
.. _fcidump:
|
|
|
|
.. program:: fcidump
|
|
|
|
=======
|
|
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 :ref:`qp_set_mo_class`).
|
|
|
|
The :ref:`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:
|
|
|
|
.. 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`
|