afqmctools.inputs package#

Submodules#

afqmctools.inputs.energy module#

afqmctools.inputs.energy.calculate_hf_energy(hamil_file, wfn_file)#
afqmctools.inputs.energy.local_energy_mol(hcore, chol, enuc, psi, nelec)#

Calculate local for generic two-body hamiltonian.

This uses the cholesky decomposed two-electron integrals.

afqmctools.inputs.from_autohf module#

afqmctools.inputs.from_hdf module#

afqmctools.inputs.from_hdf.default_inputs(fwfn0, fham0=None)#
afqmctools.inputs.from_hdf.get_estimator_settings(exec_opts, args=None)#
afqmctools.inputs.from_hdf.read_info(fwfn)#
afqmctools.inputs.from_hdf.write_json(fout, fwfn0, fham0=None, relpath=True, exec_opts={}, args_namespace=None, **kwargs)#

Write JSON input file for AuxiliaryFiles.

Parameters:

  • fout (str) – Output JSON file name.

  • fwfn0 (str) – Name of HDF5 file containing the trial wavefunction.

  • fham0 (str, optional) – Name of HDF5 file containing the Hamiltonian.

  • relpath (bool, optional) – If True, use relative path for the wavefunction and Hamiltonian files.

  • exec_opts (dict, optional) – Dictionary containing execution options using the same keys as in the JSON file. This will be written into an “execute” node in the JSON file.

  • args_namespace (argparse.Namespace, optional) – Command line arguments parsed by argparse.

Examples

>>> write_json("afqmc.json", "afqmc.h5")

Notes

For parameters that may be set in both args_namespace and kwargs, the values in args_namespace will take precedence. The parameters to which this applies are: - id - series

For input blocks provided in exec_opts, each parameter is appended into the corresponding block in the JSON file. For example, if exec_opts contains {"execute": {"walker_set": {"min_weight": 0.01}}}, the resulting JSON file will contain the following:

{
    "afqmc": {
        "execute": {
            "walker_set": {
                "walker_type": "COLLINEAR",
                "min_weight": 0.01
            },
            ...
        }
    }
}

since COLLINEAR is the default walker type.

afqmctools.inputs.from_pyscf module#

Module contents#