settings.rst

Settings

:class:`~qmflows.Settings` is a :class:`dict` subclass implemented in PLAMS and modified in Qmflows. This class represents the data in a hierarchical tree-like structure. for example:

>>> from qmflows import Settings, templates

>>> s = Settings()  # (1)

# generic keyword
>>> s.basis = "DZP"  #  (2)

# "specific" allows the user to apply specific keywords for a package
>>> s.specific.adf.basis.core = "large"  # (3)

>>> input_settings = templates.singlepoint.overlay(s)  # (4)

The above code snippet shows how to create a :class:`~qmflows.Settings` instance object in (1), then in (2) the generic keyword basis declares that the "DZP" should be used together with the large keyword of ADF as shown at (3). Finally in line (4) the user's keywords are merged with the defaults resultin in a input like:

basis
    Core large
    Type DZP
end

integration
    accint 4.0
end

scf
    converge 1e-06
    iterations 100
wnd

xc
    lda
end

API

.. autoclass:: qmflows.Settings
    :members:
    :special-members:
    :exclude-members: __weakref__