mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-23 21:12:05 +02:00
38 lines
632 B
ReStructuredText
38 lines
632 B
ReStructuredText
.. _diagonalize_h:
|
|
|
|
.. program:: diagonalize_h
|
|
|
|
=============
|
|
diagonalize_h
|
|
=============
|
|
|
|
|
|
|
|
|
|
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
|
|
|
|
If :option:`determinants s2_eig` = True, it will retain only states
|
|
|
|
which corresponds to the desired value of :option:`determinants expected_s2`.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`read_wf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`routine`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`read_wf`
|