dalton

Initialize Dalton interface module.

class daltonproject.dalton.OutputParser(filename: str)

Parse the Dalton output files.

property dipole: ndarray: Extract dipole moment from the Dalton output file.

property dipole_gradients: ndarray: Not implemented.

property electronic_energy: float: Extract the electronic energy from the Dalton output file.

property energy: float: Extract the final energy from the Dalton output file.

property excitation_energies: ndarray: Extract one-photon excitation energies from the Dalton output file.

property filename: str: Name of the the Dalton output files without the extension.

property final_geometry: ndarray: Extract final geometry from Dalton output archive (.tar.gz).

property first_hyperpolarizability: ndarray: Extract the first hyperpolarizability from the Dalton output file.

property gradients: ndarray: Extract molecular gradients from the Dalton output file.

property hessian: ndarray: Extract Hessian matrix from DALTON.HES file in the Dalton output archive (.tar.gz).

property homo_energy: OrbitalEnergy: Extract the highest occupied molecular orbital energy from the the Dalton output file.

property hyperfine_couplings: HyperfineCouplings: Extract hyperfine couplings from the Dalton output file.

property lumo_energy: OrbitalEnergy: Extract the lowest unoccupied molecular orbital energy from the the Dalton output file.

property mo_energies: OrbitalEnergies: Extract molecular orbital energies from the Dalton output file.

property natural_occupations: Dict[int, ndarray]: Extract natural orbital occupation numbers from the Dalton output file.

property nmr_shieldings: ndarray: Extract NMR shielding constants from the Dalton output file.

property nuclear_repulsion_energy: float: Extract the nuclear repulsion energy from the Dalton output file.

property num_basis_functions: NumBasisFunctions: Extract number of basis functions from the Dalton output file.

property num_electrons: int: Extract the number of electrons from the Dalton output file.

property num_orbitals: NumOrbitals

Extract the number of orbitals from the Dalton output file.

This number can be smaller than the number of basis functions, in case of linear dependencies.

property orbital_coefficients: Union[Dict[int, ndarray], ndarray]

Extract orbital coefficients from Dalton output archive (.tar.gz).

This assumes that .PUNCHOUTORBITALS is used in the Dalton input file.

property oscillator_strengths: ndarray: Extract one-photon oscillator strengths from the Dalton output file.

property polarizability: ndarray: Extract polarizability from the Dalton output file.

property polarizability_gradients: PolarizabilityGradients: Not implemented.

property two_photon_cross_sections: ndarray: Extract two-photon cross-sections from the Dalton output file.

property two_photon_strengths: ndarray: Extract two-photon transition strengths from the Dalton output file.

property two_photon_tensors: ndarray: Extract two-photon transition tensors from the Dalton output file.

daltonproject.dalton.compute(molecule: Molecule, basis: Basis, qc_method: QCMethod, properties: Property, environment: Optional[Environment] = None, compute_settings: Optional[ComputeSettings] = None, filename: Optional[str] = None, force_recompute: Optional[bool] = False) → OutputParser

Run a calculation using the Dalton program.

Parameters

molecule – Molecule on which a calculations is performed. This can also be an atom, a fragment, or any collection of atoms.
basis – Basis set to use in the calculation.
qc_method – Quantum chemistry method, e.g., HF, DFT, or CC, and associated settings.
properties – Properties of molecule to be calculated, geometry optimization, excitation energies, etc.
environment – TODO: Environment …
compute_settings – Settings for the calculation, e.g., number of MPI processes and OpenMP threads, work and scratch directory, etc.
filename – Optional user-specified filename that will be used for input and output files. If not specified a name will be generated as a hash of the input.
force_recompute – Recompute even if the output files already exist.

Returns

OutputParser instance that contains the filename of the output produced in the calculation and can be used to extract results from the output.

daltonproject.dalton.compute_farm(molecules: List[Molecule], basis: Basis, qc_method: QCMethod, properties: Property, compute_settings: Optional[ComputeSettings] = None, filenames: Optional[List[str]] = None, force_recompute: bool = False) → List[OutputParser]

Run a series of calculations using the Dalton program.

Parameters

molecules – List of molecules on which calculations are performed.
basis – Basis set to use in the calculations.
qc_method – Quantum chemistry method, e.g., HF, DFT, or CC, and associated settings used for all calculations.
properties – Properties of molecule to be calculated, geometry optimization, excitation energies, etc., computed for all molecules.
compute_settings – Settings for the calculations, e.g., number of MPI processes and OpenMP threads, work and scratch directory, and more.
filenames – Optional list of user-specified filenames that will be used for input and output files. If not specified names will be generated as a hash of the individual inputs.
force_recompute – Recompute even if the output files already exist.

Returns

List of OutputParser instances each of which contains the filename of the output produced in the calculation and can be used to extract results from the output.