AtomicComputer¶

pydantic model psi4.driver.AtomicComputer[source]¶

Computer for analytic single-geometry computations.

Show JSON schema

{
   "title": "AtomicComputer",
   "description": "Computer for analytic single-geometry computations.",
   "type": "object",
   "properties": {
      "molecule": {
         "title": "Molecule",
         "description": "The molecule to use in the computation."
      },
      "basis": {
         "title": "Basis",
         "description": "The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...).",
         "type": "string"
      },
      "method": {
         "title": "Method",
         "description": "The quantum chemistry method to evaluate (e.g., B3LYP, MP2, ...).",
         "type": "string"
      },
      "driver": {
         "description": "The resulting type of computation: energy, gradient, hessian, properties.Note for finite difference that this should be the target driver, not the means driver.",
         "allOf": [
            {
               "$ref": "#/definitions/DriverEnum"
            }
         ]
      },
      "keywords": {
         "title": "Keywords",
         "description": "The keywords to use in the computation.",
         "type": "object"
      },
      "computed": {
         "title": "Computed",
         "description": "Whether quantum chemistry has been run on this task.",
         "default": false,
         "type": "boolean"
      },
      "result": {
         "title": "Result",
         "description": ":py:class:`~qcelemental.models.AtomicResult` return."
      },
      "result_id": {
         "title": "Result Id",
         "description": "The optional ID for the computation.",
         "type": "string"
      }
   },
   "required": [
      "molecule",
      "basis",
      "method",
      "driver"
   ],
   "definitions": {
      "DriverEnum": {
         "title": "DriverEnum",
         "description": "Allowed computation driver values.",
         "enum": [
            "energy",
            "gradient",
            "hessian",
            "properties"
         ],
         "type": "string"
      }
   }
}

Fields:

basis (str)
computed (bool)
driver (qcelemental.models.common_models.DriverEnum)
keywords (Dict[str, Any])
method (str)
molecule (Any)
result (Any)
result_id (Optional[str])

Validators:

set_basis » basis
set_keywords » keywords
set_method » method

field basis: str [Required]¶

The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, …).

Validated by:

set_basis

field computed: bool = False¶: Whether quantum chemistry has been run on this task.

field driver: DriverEnum [Required]¶: The resulting type of computation: energy, gradient, hessian, properties.Note for finite difference that this should be the target driver, not the means driver.

field keywords: Dict[str, Any] [Optional]¶