rgpycrumbs.basetypes¶

Classes¶

`nebiter`
`nebpath`
`DimerOpt`	Configuration for a dimer-based saddle point search.
`SpinID`	Identifier combining molecule ID and spin state.
`MolGeom`	Container for molecular geometry with energy and forces.
`SaddleMeasure`	Aggregated measurements from a saddle point search.

Module Contents¶

class rgpycrumbs.basetypes.nebiter[source]¶

Bases: tuple

iteration[source]¶

nebpath[source]¶

class rgpycrumbs.basetypes.nebpath[source]¶

Bases: tuple

norm_dist[source]¶

arc_dist[source]¶

energy[source]¶

class rgpycrumbs.basetypes.DimerOpt[source]¶

Configuration for a dimer-based saddle point search.

Added in version 1.0.0.

saddle: str = 'dimer'[source]¶

rot: str = 'lbfgs'[source]¶

trans: str = 'lbfgs'[source]¶

class rgpycrumbs.basetypes.SpinID[source]¶

Identifier combining molecule ID and spin state.

Added in version 1.0.0.

mol_id: int[source]¶

spin: str[source]¶

class rgpycrumbs.basetypes.MolGeom[source]¶

Container for molecular geometry with energy and forces.

Added in version 1.0.0.

pos: numpy.array[source]¶

energy: float[source]¶

forces: numpy.array[source]¶

class rgpycrumbs.basetypes.SaddleMeasure[source]¶

Aggregated measurements from a saddle point search.

Added in version 1.0.0.

pes_calls: int = 0[source]¶

iter_steps: int = 0[source]¶

tot_time: float[source]¶

saddle_energy: float[source]¶

saddle_fmax: float[source]¶

success: bool = False[source]¶

method: str = 'not run'[source]¶

dimer_rot: str = 'n/a'[source]¶

dimer_trans: str = 'n/a'[source]¶

init_energy: float[source]¶

barrier: float[source]¶

mol_id: int[source]¶

spin: str = 'unknown'[source]¶

scf: float[source]¶

termination_status: str = 'not set'[source]¶