quantum_package/docs/source/modules/pseudo.rst

.. _pseudo:

.. program:: pseudo

.. default-role:: option

======
Pseudo
======

This module defines the |EZFIO| parameters of the effective core potentials.



EZFIO parameters
----------------

.. option:: nucl_charge_remove

    Nuclear charges removed per atom


.. option:: pseudo_klocmax

    Maximum value of k for the local component


.. option:: pseudo_n_k

    Number of gaussians in the local component


.. option:: pseudo_v_k

    Coefficients in the local component


.. option:: pseudo_dz_k

    Exponents in the local component


.. option:: pseudo_lmax

    Maximum angular momentum


.. option:: pseudo_kmax

    Maximum number of functions in the non-local component


.. option:: pseudo_n_kl

    Number of functions in the non-local component


.. option:: pseudo_v_kl

    Coefficients in the non-local component


.. option:: pseudo_dz_kl

    Exponents in the non-local component


.. option:: do_pseudo

    If `True`, pseudo-potentials are used.

    Default: False

.. option:: pseudo_grid_size

    Nb of points of the grid for the QMC interfaces

    Default: 1000

.. option:: pseudo_grid_rmax

    R_max of the QMC grid

    Default: 10.0

.. option:: ao_pseudo_grid

    Grid for the QMC interface


.. option:: mo_pseudo_grid

    Grid for the QMC interface