GeometricProcedure
- class openff.qcsubmit.procedures.GeometricProcedure(*, program='geometric', coordsys='dlc', enforce=0.0, epsilon=1e-05, reset=True, qccnv=False, molcnv=False, check=0, trust=0.1, tmax=0.3, maxiter=300, convergence_set='GAU', constraints={})[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
- Parameters
program (Literal['geometric']) –
coordsys (Literal['tric', 'prim', 'dlc', 'hdlc', 'cart']) –
enforce (float) –
epsilon (float) –
reset (bool) –
qccnv (bool) –
molcnv (bool) –
check (int) –
trust (float) –
tmax (float) –
maxiter (int) –
convergence_set (Literal['GAU', 'NWCHEM_LOOSE', 'GAU_LOOSE', 'TURBOMOLE', 'INTERFRAG_TIGHT', 'GAU_TIGHT', 'GAU_VERYTIGHT']) –
constraints (Dict) –
- Return type
None
- __init__(**data)
Create a new model by parsing and validating input data from keyword arguments.
Raises ValidationError if the input data cannot be parsed to form a valid model.
- Parameters
data (Any) –
- Return type
None
Methods
__init__
(**data)Create a new model by parsing and validating input data from keyword arguments.
construct
([_fields_set])Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.
copy
(*[, include, exclude, update, deep])Duplicate a model, optionally choose which fields to include, exclude and change.
dict
(*[, include, exclude, by_alias, ...])Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.
from_opt_spec
(optimization_specification)Create a geometric procedure from an Optimization spec.
from_orm
(obj)Create the optimization specification to be used in qcarchive.
json
(*[, include, exclude, by_alias, ...])Generate a JSON representation of the model, include and exclude arguments as per dict().
parse_file
(path, *[, content_type, ...])parse_obj
(obj)parse_raw
(b, *[, content_type, encoding, ...])schema
([by_alias, ref_template])schema_json
(*[, by_alias, ref_template])update_forward_refs
(**localns)Try to update ForwardRefs on fields based on this Model, globalns and localns.
validate
(value)Attributes
program
coordsys
enforce
epsilon
reset
qccnv
molcnv
check
trust
tmax
maxiter
convergence_set
constraints
- get_optimzation_keywords()[source]
Create the optimization specification to be used in qcarchive.
- classmethod from_opt_spec(optimization_specification)[source]
Create a geometric procedure from an Optimization spec.
- Parameters
optimization_specification (qcportal.optimization.record_models.OptimizationSpecification) –
- Return type