Single Compute

QCEngine’s primary purpose is to consume the MolSSI QCSchema and produce QCSchema results for a variety of quantum chemistry, semiempirical, and molecular mechanics programs. Single QCSchema representation comprises of a single energy, gradient, hessian, or properties evaluation.

Input Description

An input description has the following fields:

  • molecule - A QCSchema compliant dictionary or Molecule model.

  • driver - The energy, gradient, hessian, or properties option.

  • model - A description of the evaluation model. For quantum chemistry this is typically method and basis. However, non-quantum chemistry models are often a simple method as in method = 'UFF' for forcefield evaluation.

  • keywords - a dictionary of keywords to pass to the underlying program. These are program-specific keywords.

An example input is as follows:

>>> import qcengine as qcng
>>> import qcelemental as qcel

>>> mol = qcel.models.Molecule.from_data("""
O  0.0  0.000  -0.129
H  0.0 -1.494  1.027
H  0.0  1.494  1.027
""")

>>> inp = qcel.models.ResultInput(
    molecule=mol,
    driver="energy",
    model={"method": "SCF", "basis": "sto-3g"},
    keywords={"scf_type": "df"}
    )

Computation

A single computation can be evaluated with the compute function as follows:

>>> ret = qcng.compute(inp, "psi4")

By default the job is given resources relating to the compute environment it is in; however, these variables can be overridden:

>>> ret = qcng.compute(inp, "psi4", local_options={"memory": 2, "ncores": 3})

Results

The results contain a complete record of the computation:

>>> ret.return_result
-74.45994963230625

>>> ret.properties.scf_dipole_moment
[0.0, 0.0, 0.6635967188869244]

>>> ret.provenance.cpu
Intel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz

A short description of the fields is as follow:

  • return_result - the direct return of the driver input. That is energy and gradient for a driver energy and gradient call, respectively.

  • properties - Values associated with the return_result such as the scf_one_electron_energy.

  • stdout - The stdout or log of a programs run.

  • provenance - A description of the calling program, version, wall time, etc.

A complete description of the input is also available in the output:

>>> ret.driver
energy

Fields

A list of all fields is available through the fields property on the input and output:

>>> ret.fields
['molecule', 'driver', 'model', 'id', 'schema_name', 'schema_version', 'keywords',
 'extras', 'provenance', 'return_result', 'success', 'properties', 'stdout', 'stderr', 'error']