qtcad.atoms.keating module

class qtcad.atoms.keating.Solver(atoms: Atoms, solver_params: SolverParams = None)

Bases: Solver

Keating valence force-field model solver.

Attributes:

  • atoms (qtcad.atoms.atoms.Atoms) – Atomic structure.

  • solver_params (qtcad.atoms.keating.SolverParams) – Parameters of the Keating valence force-field model solver.

__init__(atoms: Atoms, solver_params: SolverParams = None) → None
Parameters:

  • atoms (qtcad.atoms.atoms.Atoms) – Atomic structure to be relaxed.

  • solver_params (qtcad.atoms.keating.SolverParams, optional) – Parameters of the Keating valence force-field model solver. If None, parameters are set to reasonable defaults. Default: None.

solve() → None

Relax the atomic structure within the Keating valence force-field model.

After execution, the relaxed atomic coordinates are stored in self.atoms.atom_pos.

class qtcad.atoms.keating.SolverParams(inp_dict=None)

Bases: SolverParams

Parameters to pass to a Keating valence force-field model solver.

Attributes:

verbose (bool) – Whether information pertaining to solver is printed. Default: True.

__init__(inp_dict=None) → None
Parameters:

inp_dict (dict, optional) – Dictionary specifying certain solver parameters to be used instead of their default values.