OptimizationProperties

pydantic model qcelemental.models.v2.OptimizationProperties

Named properties of geometry optimization computations following the MolSSI QCSchema.

Show JSON schema

{
   "title": "OptimizationProperties",
   "description": "Named properties of geometry optimization computations following the MolSSI QCSchema.",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_optimization_properties",
         "default": "qcschema_optimization_properties",
         "description": "The QCSchema specification to which this model conforms.",
         "title": "Schema Name",
         "type": "string"
      },
      "nuclear_repulsion_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The nuclear repulsion energy.",
         "title": "Nuclear Repulsion Energy"
      },
      "return_energy": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The energy of the final optimized molecule. Always available. Identical to the final :attr:`~qcelemental.models.OptimizationResult.trajectory_properties.return_energy`.",
         "title": "Return Energy",
         "units": "E_h"
      },
      "return_gradient": {
         "anyOf": [
            {
               "items": {
                  "type": "number"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The gradient of the final optimized molecule. Always available. Identical to :attr:`~qcelemental.models.OptimizationResult.trajectory_properties.return_gradient`.",
         "shape": [
            "nat",
            3
         ],
         "title": "Return Gradient",
         "units": "E_h/a0"
      },
      "optimization_iterations": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of geometry iterations taken before convergence.",
         "title": "Optimization Iterations"
      },
      "final_rms_force": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The final RMS gradient of the molecule in Eh/Bohr.",
         "title": "Final Rms Force"
      }
   },
   "additionalProperties": false
}

Fields:

• final_rms_force (float | None)

• nuclear_repulsion_energy (float | None)

• optimization_iterations (int | None)

• return_energy (float | None)

• return_gradient (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)

• schema_name (Literal['qcschema_optimization_properties'])

field final_rms_force: float | None = None

The final RMS gradient of the molecule in Eh/Bohr.

field nuclear_repulsion_energy: float | None = None

The nuclear repulsion energy.

field optimization_iterations: int | None = None

The number of geometry iterations taken before convergence.

field return_energy: float | None = None

The energy of the final optimized molecule. Always available. Identical to the final return_energy.

field return_gradient: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None

The gradient of the final optimized molecule. Always available. Identical to return_gradient.

field schema_name: Literal['qcschema_optimization_properties'] = 'qcschema_optimization_properties'

The QCSchema specification to which this model conforms.