scine_chemoton.gears.network_refinement.aggregate_based_refinement¶
Classes
Run refinement calculations for structures based on aggregates. |
- class scine_chemoton.gears.network_refinement.aggregate_based_refinement.AggregateBasedRefinement[source]¶
Run refinement calculations for structures based on aggregates. For instance, the 10 lowest energy structures in an aggregate may be reoptimized or reevaluated with a different electronic structure method. The selection which aggregates to refine can be steered through the aggregate_filter system used for the elementary step trial selection.
- Attributes:
- optionsAggregateBasedRefinement.Options
- class Options[source]¶
-
-
cycle_time:
int
¶ - int
The minimum number of seconds between two cycles of the Gear. Cycles are finished independently of this option, hence if a cycle takes longer than the cycle_time will effectively lead to longer cycle times and not cause multiple cycles of the same Gear.
-
energy_window:
float
¶ - float
Set up refinement calculations for structures with a free energy difference lower than the given value to the most stable structure in the aggregate. Energy value in kJ/mol.
-
hessian_model:
Model
¶ - db.Model
A second electronic structure model along side the pre_refine_model. With this model, the free energy corrections are evaluated. If only a place-holder is given, the pre_refine_model is used.
-
model:
Model
¶ - db.Model
The model the Gear is working with.
-
n_lowest:
int
¶ - int
Set up refinement calculations for the n structures with the lowest energy in the given aggregate.
-
only_electronic_energies:
bool
¶ - bool
If true, all electronic energies are used instead of free energies to evaluate energy differences in the screening.
-
opt_job:
Job
¶ - db.Job (Scine::Database::Calculation::Job)
The Job used for optimizing all minima. The default is: the ‘scine_geometry_optimization’ order on a single core.
-
opt_job_settings:
ValueCollection
¶ - utils.ValueCollection
Additional settings for optimizing all minima. Empty by default.
-
post_refine_model:
Model
¶ - db.Model (Scine::Database::Model)
The Model used for the refinement The default is: DFT
-
reference_state:
ReferenceState
¶ - ReferenceState
The thermodynamic reference state (temperature, pressure). If only a place-holder is given, the temperature and pressure are taken from the pre-refine model.
-
sp_job:
Job
¶ - db.Job (Scine::Database::Calculation::Job)
The Job used for calculating new single point energies. The default is: the ‘scine_single_point’ order on a single core.
-
sp_job_settings:
ValueCollection
¶ - utils.ValueCollection
Additional settings for calculating new single point energies. Empty by default.
-
cycle_time:
-
aggregate_enabling:
AggregateEnabling
¶ - AggregateEnabling
If given (none place-holder), the aggregate enabling policy is applied and further refinement is skipped if the aggregate_validation succeeds.
-
aggregate_filter:
AggregateFilter
¶ - AggregateFilter
Refine only aggregates that pass the given filter.
-
aggregate_validation:
AggregateFilter
¶ - AggregateFilter
If this filter succeeds after applying the aggregate_enabling policy, no further refinement is done for the given aggregate.
-
result_enabling:
EnableCalculationResults
¶ - EnableCalculationResults
If this calculation result enabling policy is given (none place-holder), the result of an already existing calculation is enabled again (if disabled previously).