.. _qmcpack-input-gen:
Generating QMCPACK input files
==============================
Nexus provides many ways to generate QMCPACK input. Documentation in this
section is intentionally brief at present and will be expanded in the future.
Currently covered features are:
* ``nrule``
The ``nrule`` input selects a spherical quadrature rule from 1 through 8 for
nonlocal pseudopotentials.
A dictionary can be used to select a different rule for each atomic species:
.. code-block:: python
qmc = generate_qmcpack(
...,
pseudos = ['V.ccECP.xml','O.ccECP.xml'],
nrule = {'V':6,'O':4},
)
.. code-block:: xml
A secondary, more expensive option applies the same rule to every atomic species via a single integer.
This is not recommended unless a single simple convergence parameter is desired:
.. code-block:: python
qmc = generate_qmcpack(
...,
pseudos = ['V.ccECP.xml','O.ccECP.xml'],
nrule = 6,
)
.. code-block:: xml