qmworks.components.reactivity.PES Class Reference

Public Member Functions
def	__init__ (self, molecule=None, constraints=None, offset=None, get_current_values=False, nsteps=0, stepsize=0.0, nested_PES=None)
def	scan (self, package, settings, job_name="PESscan")
def	pes_job (self, package, settings, job_name)
def	get_constraint_settings (self, step)

Public Attributes
	molecule
	constraints
	start
	nsteps
	stepsize
	nested_PES

Member Function Documentation

scan()

def qmworks.components.reactivity.PES.scan	(		self,
			package,
			settings,
			job_name = "PESscan"
	)

This function enables multidimensional potential energy surface scans.
The argument 'scan' should be a dictionary with keys 'constraint' and 'surface'
and optionally 'scan'. The latter allows nested (multidimensional) scans.

Example
.. code-block:: python

    scan = {'constraint': "dist 1 5",
    'surface': {'nsteps':6, 'start': 2.3, 'stepsize': 0.1},
    'scan': {'constraint': "dist 3 4",
             'surface': {'nsteps':6, 'start': 2.3, 'stepsize': 0.1}
             }
   }

It is also possible to scan over two coordinates in a concerted way, for example:
.. code-block:: python

    scan = {'constraint': ["dist 1 5", "dist 3 4"],
       'surface': {'nsteps':6, 'start':[2.3,2.3], 'stepsize': [0.1,0.1]} }

In this example multiple listed values for 'start' and 'stepsize' correspond to
the same number of listed 'constraint's

:returns:
    A list of promised result objects

Here is the call graph for this function:

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The documentation for this class was generated from the following file:

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/components/reactivity.py