ElectronShell

pydantic model qcelemental.models.v2.ElectronShell

Information for a single electronic shell.

Show JSON schema

{
   "title": "ElectronShell",
   "description": "Information for a single electronic shell.",
   "type": "object",
   "properties": {
      "angular_momentum": {
         "description": "Angular momentum for the shell as an array of integers.",
         "items": {
            "minimum": 0,
            "type": "integer"
         },
         "minItems": 1,
         "title": "Angular Momentum",
         "type": "array",
         "uniqueItems": true
      },
      "harmonic_type": {
         "$ref": "#/$defs/HarmonicType"
      },
      "exponents": {
         "description": "Exponents for the contracted shell.",
         "items": {
            "anyOf": [
               {
                  "type": "number"
               },
               {
                  "type": "string"
               }
            ]
         },
         "minItems": 1,
         "title": "Exponents",
         "type": "array"
      },
      "coefficients": {
         "description": "General contraction coefficients for the shell; individual list components will be the individual segment contraction coefficients.",
         "items": {
            "items": {
               "anyOf": [
                  {
                     "type": "number"
                  },
                  {
                     "type": "string"
                  }
               ]
            },
            "type": "array"
         },
         "minItems": 1,
         "title": "Coefficients",
         "type": "array"
      }
   },
   "$defs": {
      "HarmonicType": {
         "description": "The angular momentum representation of a shell.",
         "enum": [
            "spherical",
            "cartesian"
         ],
         "title": "HarmonicType",
         "type": "string"
      }
   },
   "additionalProperties": false,
   "required": [
      "angular_momentum",
      "harmonic_type",
      "exponents",
      "coefficients"
   ]
}

Fields:

• angular_momentum (List[int])

• coefficients (List[List[float]])

• exponents (List[float])

• harmonic_type (qcelemental.models.v2.basis_set.HarmonicType)

Validators:

• _check_coefficient_length » coefficients

• _check_general_contraction_or_fused » coefficients

field angular_momentum: List[Annotated[int, FieldInfo(annotation=NoneType, required=True, metadata=[Ge(ge=0)])]] [Required]

Angular momentum for the shell as an array of integers.

Constraints:

• min_length = 1

field coefficients: List[List[float]] [Required]

General contraction coefficients for the shell; individual list components will be the individual segment contraction coefficients.

Constraints:

• min_length = 1

Validated by:

• _check_coefficient_length

• _check_general_contraction_or_fused

field exponents: List[float] [Required]

Exponents for the contracted shell.

Constraints:

• min_length = 1

field harmonic_type: HarmonicType [Required]

The angular momentum representation of a shell.

is_contracted()

Checks if the shell represents a contracted Gaussian or not.

Returns:

True if the shell is contracted.

Return type:

bool

nfunctions()

Computes the number of basis functions on this shell.

Returns:

The number of basis functions on this shell.

Return type:

int