qcmethod
Quantum chemistry methods module.
- class daltonproject.qcmethod.QCMethod(qc_method: str, xc_functional: str | None = None, coulomb: str | None = None, exchange: str | None = None, scf_threshold: float | None = None, exact_exchange: float | None = None, environment: str | None = None)
Specifies the QC method, including all associated settings.
- complete_active_space(num_active_electrons: int, num_cas_orbitals: list[int] | int, num_inactive_orbitals: list[int] | int) None
Specify complete active space.
- Parameters
num_active_electrons – Number of active electrons. // Maybe this should be inferred just from the num_inactive_orbitals?
num_cas_orbitals – List of number of orbitals in complete active space.
num_inactive_orbitals – List of number of inactive (doubly occupied) orbitals.
- coulomb(coulomb: str) None
Specify name of Coulomb approximation.
- Parameters
coulomb – Name of approximation to use for the Coulomb contribution.
- environment(environment: str) None
Specify the environment model.
- Parameters
environment – Name of the environment model.
- exact_exchange(exact_exchange: float) None
Specify amount of Hartree-Fock-like exchange in DFT calculation.
- Parameters
exact_exchange – Coefficient specifying amount of Hartree-Fock-like exchange, where 0.0 is only DFT exchange and 1.0 is only Hartree-Fock-like exchange.
- exchange(exchange: str) None
Specify name of exchange approximation.
- Parameters
exchange – Name of approximation to use for the exchange contribution.
- input_orbital_coefficients(orbitals: np.ndarray | Mapping[int, np.ndarray]) None
Specify starting guess for orbitals.
- Parameters
orbitals – Orbital coefficients.
- integral_family(integral_family: bool) None
Specify if internal integral intermediates should be reused for integral_family basis sets.
- Parameters
integral_family – Reuse internal integral intermediates for shared-exponent angular blocks.
- qc_method(qc_method: str) None
Specify quantum chemistry method.
- Parameters
qc_method – Name of quantum chemical method.
- range_separation_parameter(mu: float) None
Specify value of range separation parameter.
The range separation parameter is used in srDFT.
- Parameters
mu – Range separation parameter in unit of a.u.^-1.
- scf_threshold(threshold: float) None
Specify convergence threshold for SCF calculations.
- Parameters
threshold – Threshold for SCF convergence in Hartree.
- target_state(state: int, symmetry: int = 1) None
Specify target state for state-specific calculations.
- Parameters
state – Which state to be targeted, counting from 1.
symmetry – Symmetry of the target state.
- xc_functional(xc_functional: str) None
Specify exchange-correlation functional to use with DFT methods.
- Parameters
xc_functional – Name of exchange-correlation functional.