LCAO input documentation
========================

Set stopping criteria for initial subspace optimization.


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

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

.. parsed-literal::

   :yamlparam:`qimpy.dft.electrons.LCAO:energy-threshold`: 1e-06    :yamlcomment:`# Energy convergence threshold in Hartrees.`
   :yamlparam:`qimpy.dft.electrons.LCAO:gradient-threshold`: 1e-08  :yamlcomment:`# Subspace-gradient convergence threshold (dimensionless).`

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

energy-threshold
++++++++++++++++

*Type:* :yamltype:`float`, *Default:*  1e-06

Energy convergence threshold in Hartrees.
Stop when energy difference between consecutive LCAO iterations
falls below this threshold.

gradient-threshold
++++++++++++++++++

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

Subspace-gradient convergence threshold (dimensionless).
Stop when gradient of energy with respect to subspace Hamiltonian
falls below this threshold.