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 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, numpy.ndarray]
Extract natural orbital occupation numbers from the Dalton output file.
- property nmr_shieldings: ndarray
Extract NMR shielding constants from the DALTON.CM in the DALTON output archive (.tar.gz).
- 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: dict[int, np.ndarray] | np.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 spin_spin_couplings: ndarray
Extract contributions to spin-spin coupling constants from output file.
- property spin_spin_labels: list[str]
Extract spin-spin coupling labels from output file.
- 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: Environment | None = None, compute_settings: ComputeSettings | None = None, filename: str | None = None, force_recompute: 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 – Environment description missing
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: Sequence[Molecule], basis: Basis, qc_method: QCMethod, properties: Property, compute_settings: ComputeSettings | None = None, filenames: Sequence[str] | None = 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.