GeometricProcedure
- pydantic model openff.qcsubmit.procedures.GeometricProcedure[source]
This is a settings class controlling the various runtime options that can be used when running geometric.
Note
The coordinate systems supported by geometric are:
cart Cartesian
prim Primitive a.k.a redundant
dlc Delocalised Internal Coordinates
hdlc Hybrid Delocalised Internal Coordinates
tric Translation-Rotation-Internal Coordinates, this is the default default
Important
Geometric currently accepts the following convergence criteria sets:
Set
Set Name
Energy
GRMS
GMAX
DRMS
DMAX
GAU
Gaussian default
1e-6
3e-4
4.5e-4
1.2e-3
1.8e-3
NWCHEM_LOOSE
NW-Chem loose
1e-6
3e-3
4.5e-3
3.6e-3
5.4e-3
GAU_LOOSE
Gaussian loose
1e-6
1.7e-3
2.5e-3
6.7e-3
1e-2
TURBOMOLE
Turbomole default
1e-6
5e-4
1e-3
5.0e-4
1e-3
INTERFRAG_TIGHT
Interfrag tight
1e-6
1e-5
1.5e-5
4.0e-4
6.0e-4
GAU_TIGHT
Gaussian tight
1e-6
1e-5
1.5e-5
4e-5
6e-5
GAU_VERYTIGHT
Gaussian very tight
1e-6
1e-6
2e-6
4e-6
6e-6
Show JSON schema
{ "title": "GeometricProcedure", "description": "This is a settings class controlling the various runtime options that can be used when running geometric.\n\nNote:\n The coordinate systems supported by geometric are:\n\n - `cart` Cartesian\n - `prim` Primitive a.k.a redundant\n - `dlc` Delocalised Internal Coordinates\n - `hdlc` Hybrid Delocalised Internal Coordinates\n - `tric` Translation-Rotation-Internal Coordinates, this is the default default\n\nImportant:\n Geometric currently accepts the following convergence criteria sets:\n\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | Set | Set Name | Energy | GRMS | GMAX | DRMS | DMAX |\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `GAU` | Gaussian default | 1e-6 | 3e-4 | 4.5e-4 | 1.2e-3 | 1.8e-3|\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `NWCHEM_LOOSE` | NW-Chem loose | 1e-6 | 3e-3 | 4.5e-3 | 3.6e-3 | 5.4e-3|\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `GAU_LOOSE` | Gaussian loose | 1e-6 | 1.7e-3 | 2.5e-3 | 6.7e-3 | 1e-2 |\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `TURBOMOLE` | Turbomole default | 1e-6 | 5e-4 | 1e-3 | 5.0e-4 | 1e-3 |\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `INTERFRAG_TIGHT` | Interfrag tight | 1e-6 | 1e-5 | 1.5e-5 | 4.0e-4 | 6.0e-4|\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `GAU_TIGHT` | Gaussian tight | 1e-6 | 1e-5 | 1.5e-5 | 4e-5 | 6e-5 |\n +-------------------+---------------------+--------+---------+--------+--------+-------+\n | `GAU_VERYTIGHT` | Gaussian very tight | 1e-6 | 1e-6 | 2e-6 | 4e-6 | 6e-6 |\n +-------------------+---------------------+--------+---------+--------+--------+-------+", "type": "object", "properties": { "program": { "title": "Program", "description": "The name of the program executing the procedure.", "default": "geometric", "enum": [ "geometric" ], "type": "string" }, "coordsys": { "title": "Coordsys", "description": "The type of coordinate system which should be used during the optimization. Choices are tric, prim, dlc, hdlc, and cart.", "default": "dlc", "enum": [ "tric", "prim", "dlc", "hdlc", "cart" ], "type": "string" }, "enforce": { "title": "Enforce", "description": "The threshold( in a.u / rad) to activate precise constraint satisfaction.", "default": 0.0, "type": "number" }, "epsilon": { "title": "Epsilon", "description": "Small eigenvalue threshold.", "default": 1e-05, "type": "number" }, "reset": { "title": "Reset", "description": "Reset the Hessian when the eigenvalues are under epsilon.", "default": true, "type": "boolean" }, "qccnv": { "title": "Qccnv", "description": "Activate Q-Chem style convergence criteria(i.e.gradient and either energy or displacement).", "default": false, "type": "boolean" }, "molcnv": { "title": "Molcnv", "description": "Activate Molpro style convergence criteria (i.e.gradient and either energy or displacement, with different defaults).", "default": false, "type": "boolean" }, "check": { "title": "Check", "description": "The interval for checking the coordinate system for changes.", "default": 0, "type": "integer" }, "trust": { "title": "Trust", "description": "Starting value of the trust radius.", "default": 0.1, "type": "number" }, "tmax": { "title": "Tmax", "description": "Maximum value of trust radius.", "default": 0.3, "type": "number" }, "maxiter": { "title": "Maxiter", "description": "Maximum number of optimization cycles.", "default": 300, "type": "integer" }, "convergence_set": { "title": "Convergence Set", "description": "The set of convergence criteria to be used for the optimisation.", "default": "GAU", "enum": [ "GAU", "NWCHEM_LOOSE", "GAU_LOOSE", "TURBOMOLE", "INTERFRAG_TIGHT", "GAU_TIGHT", "GAU_VERYTIGHT" ], "type": "string" }, "constraints": { "title": "Constraints", "description": "The list of constraints orginsed by set and freeze that should be used in the optimization", "default": {}, "type": "object" } } }
- Config
title: str = GeometricProcedure
validate_assignment: bool = True
- Fields
- Validators
literal_lower
»coordsys
literal_upper
»convergence_set
- field coordsys: Literal['tric', 'prim', 'dlc', 'hdlc', 'cart'] = 'dlc'
The type of coordinate system which should be used during the optimization. Choices are tric, prim, dlc, hdlc, and cart.
- Validated by
literal_lower
- field enforce: float = 0.0
The threshold( in a.u / rad) to activate precise constraint satisfaction.
- field epsilon: float = 1e-05
Small eigenvalue threshold.
- field reset: bool = True
Reset the Hessian when the eigenvalues are under epsilon.
- field qccnv: bool = False
Activate Q-Chem style convergence criteria(i.e.gradient and either energy or displacement).
- field molcnv: bool = False
Activate Molpro style convergence criteria (i.e.gradient and either energy or displacement, with different defaults).
- field check: int = 0
The interval for checking the coordinate system for changes.
- field trust: float = 0.1
Starting value of the trust radius.
- field tmax: float = 0.3
Maximum value of trust radius.
- field maxiter: int = 300
Maximum number of optimization cycles.
- field convergence_set: Literal['GAU', 'NWCHEM_LOOSE', 'GAU_LOOSE', 'TURBOMOLE', 'INTERFRAG_TIGHT', 'GAU_TIGHT', 'GAU_VERYTIGHT'] = 'GAU'
The set of convergence criteria to be used for the optimisation.
- Validated by
literal_upper
- field constraints: Dict = {}
The list of constraints orginsed by set and freeze that should be used in the optimization
- get_optimzation_spec()[source]
Create the optimization specification to be used in qcarchive.
- Returns
A dictionary representation of the optimization specification.
- Return type
qcportal.models.common_models.OptimizationSpecification
- classmethod from_opt_spec(optimization_specification)[source]
Create a geometric procedure from an Optimization spec.
- Parameters
optimization_specification (qcportal.models.common_models.OptimizationSpecification) –
- Return type