qdk_chemistry.plugins.geometric.geometry_optimizer module

geomeTRIC-backed geometry optimizer.

class qdk_chemistry.plugins.geometric.geometry_optimizer.GeometricOptimizer

Bases: GeometryOptimizer

Geometry optimizer implemented with the geomeTRIC Python library.

__init__()

Initialize the geomeTRIC optimizer.

name()

Return the implementation name.

Return type:

str

class qdk_chemistry.plugins.geometric.geometry_optimizer.GeometricOptimizerSettings

Bases: GeometryOptimizerSettings

Settings for the geomeTRIC geometry optimizer.

By default, geomeTRIC requires the energy, RMS and maximum gradient, and RMS and maximum displacement criteria to be satisfied together.

__init__()

Initialize geomeTRIC optimizer defaults.