friendzone.nwx2qcengine

Submodules

• friendzone.nwx2qcengine.call_qcengine

Classes

QCEngineGradient

Driver module for computing gradients with QCEngine.

Functions

_run_impl(driver, inputs, rv, runtime)	Our strategy here is to use the fact that the inputs to the TotalEnergy
load_qcengine_modules(mm)	Loads the collection of modules that wrap QCElemental calls.

Package Contents

friendzone.nwx2qcengine._run_impl(driver, inputs, rv, runtime)

Our strategy here is to use the fact that the inputs to the TotalEnergy PT are a subset of those to other PTs

class friendzone.nwx2qcengine.QCEngineGradient

Bases: QCEngineEnergy

Driver module for computing gradients with QCEngine.

This class extends QCEngineEnergy (QCEngine always computes the energy when computing the gradient thus this module will also compute the energy). Relative to QCEngineEnergy the main differences are:

• Addition of gradient property type

• Invocation of _run_impl with ‘gradient’ instead of ‘energy’

run_(inputs, submods)

friendzone.nwx2qcengine.load_qcengine_modules(mm)

Loads the collection of modules that wrap QCElemental calls.

Currently, the friends exported by this function are:

1. NWChem

the levels of theory are:

1. SCF

2. B3LYP

3. MP2

4. CCSD

5. CCSD(T)

and we have 0-th and 1-st derivatives.

The final set of modules is the Cartesian product of all of the above.

Parameters:

mm (pluginplay.ModuleManager) – The ModuleManager that the NWChem Modules will be loaded into.