Module “equilibrium”

class tc_python.property_model_definitions.equilibrium.Equilibrium

Bases: object

Encapsulation class for the “Equilibrium” property model Arguments, ArgumentOptions, and Results.

ArgumentOptions

alias of Equilibrium_ArgumentOptions

Arguments

alias of Equilibrium_Arguments

Results

alias of Equilibrium_Results

classmethod get_aliases() → list[str]

List of aliases for “Equilibrium” property model.

classmethod get_name() → str

String name of “Equilibrium” property model.

class tc_python.property_model_definitions.equilibrium.Equilibrium_ArgumentOptions

Bases: object

Valid entries for Equilibrium property model arguments which requires specific options to be entered.

MINIMIZATION_STRATEGY

alias of ArgumentOptions_MinimizationStrategy

class tc_python.property_model_definitions.equilibrium.Equilibrium_ArgumentOptions_MINIMIZATION_STRATEGY

Bases: ArgumentBase

Valid options for Equilibrium_Arguments.MINIMIZATION_STRATEGY.

GLOBAL_MINIMIZATION_ONLY = 'Global minimization only'

Perform full global minimization.

GLOBAL_TEST_PREFERRED = 'Global test preferred'

Perform global test but tries full global minimization at failure.

LOCAL_MINIMIZATION_ONLY = 'Local minimization only'

Only perform local equilibrium minimization.

LOCAL_MINIMIZATION_PREFERRED = 'Local minimization preferred'

Perform local equilibrium but tries global test and full global minimization at failure. Also performs global test in case the stable phases at equilibrium changes from the previous model evaluation.

class tc_python.property_model_definitions.equilibrium.Equilibrium_Arguments

Bases: ArgumentBase

Valid entries for Equilibrium property model arguments.

EVALUATION_TEMPERATURE = 'Evaluation temperature'

  • Temperature at which the property evaluation occurs, corresponds to the measurement temperature.

  • This argument can also be set with PropertyModelCalculation.set_temperature(PropertyModelQuantity.evaluation_temperature())()

Default value:

1000.0 [K]

MAX_NUM_GLOBAL_GRIDPOINTS = 'Max number of global gridpoints'

  • Max number of gridpoints in global minimization.

Default value:

2000

MINIMIZATION_STRATEGY = 'Minimization strategy'

  • Minimization strategy ensures that the most stable energy minimum under the specified conditions is computed.

Argument options:

Equilibrium_ArgumentOptions_MINIMIZATION_STRATEGY

Default value:

Equilibrium_ArgumentOptions_MINIMIZATION_STRATEGY.GLOBAL_TEST_PREFERRED

class tc_python.property_model_definitions.equilibrium.Equilibrium_Results

Bases: ArgumentBase

Valid entries for Equilibrium property model results.

SINGLE_EQUILIBRIUM = 'singleEquilibrium'

  • Container result for a single equilibrium calculation.