Davidson input documentation
============================

Initialize diagonalizer with stopping criteria.


Used to initialize class :class:`qimpy.dft.electrons.Davidson`.

YAML template:
--------------

.. parsed-literal::

   :yamlparam:`qimpy.dft.electrons.Davidson:n-iterations`: 100     :yamlcomment:`# Number of diagonalization iterations.`
   :yamlparam:`qimpy.dft.electrons.Davidson:eig-threshold`: 1e-08  :yamlcomment:`# Convergence threshold on eigenvalues in Hartrees.`

Parameters:
-----------

n-iterations
++++++++++++

*Type:* :yamltype:`int`, *Default:*  100

Number of diagonalization iterations.
This only affects fixed-Hamiltonian calculations because the
self-consistent field method overrides this when diagonalizing
in an inner loop.

eig-threshold
+++++++++++++

*Type:* :yamltype:`float`, *Default:*  1e-08

Convergence threshold on eigenvalues in Hartrees.
Stop when the maximum change in any eigenvalue between iterations
falls below this threshold. This only affects fixed-Hamiltonian
calculations because the self-consistent field method overrides
this when diagonalizing in an inner loop.