mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 20:13:42 +01:00
50 lines
1.1 KiB
ReStructuredText
50 lines
1.1 KiB
ReStructuredText
.. _save_natorb:
|
|
|
|
.. program:: save_natorb
|
|
|
|
===========
|
|
save_natorb
|
|
===========
|
|
|
|
|
|
|
|
|
|
Save natural |MOs| into the |EZFIO|.
|
|
|
|
This program reads the wave function stored in the |EZFIO| directory,
|
|
extracts the corresponding natural orbitals and setd them as the new
|
|
|MOs|.
|
|
|
|
If this is a multi-state calculation, the density matrix that produces
|
|
the natural orbitals is obtained from an average of the density
|
|
matrices of each state with the corresponding
|
|
:option:`determinants state_average_weight`
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`read_wf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_e_n`
|
|
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic`
|
|
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo`
|
|
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals`
|
|
* :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals`
|
|
* :c:func:`save_natural_mos`
|
|
* :c:func:`save_ref_determinant`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_occ`
|
|
* :c:data:`read_wf`
|