2019-01-25 11:39:31 +01:00
|
|
|
.. _diagonalize_h:
|
|
|
|
|
|
|
|
|
|
.. program:: diagonalize_h
|
|
|
|
|
|
|
|
|
|
=============
|
|
|
|
|
diagonalize_h
|
|
|
|
|
=============
|
|
|
|
|
|
|
|
|
|
|
2019-01-25 14:54:22 +01:00
|
|
|
|
|
|
|
|
|
2019-01-29 23:10:00 +01:00
|
|
|
Program that extracts the :option:`determinants n_states` lowest
|
|
|
|
|
states of the Hamiltonian within the set of Slater determinants stored
|
|
|
|
|
in the |EZFIO| directory.
|
2019-01-25 14:54:22 +01:00
|
|
|
|
2019-01-29 23:10:00 +01:00
|
|
|
If :option:`determinants s2_eig` = |true|, it will retain only states
|
|
|
|
|
which correspond to the desired value of
|
|
|
|
|
:option:`determinants expected_s2`.
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
|
|
|
|
* :c:data:`read_wf`
|
|
|
|
|
|
|
|
|
|
Calls:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
|
|
|
|
* :c:func:`routine`
|
|
|
|
|
|
|
|
|
|
Touches:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
|
|
|
|
* :c:data:`read_wf`
|
