kim-api 2.3.0+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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Provides the primary interface to a KIM API Model object and is meant to be used by simulators. More...
Data Types | |
interface | kim_clear_then_refresh |
Clear influence distance and neighbor list pointers and refresh Model object after parameter changes. More... | |
interface | kim_compute |
Call the Model's MODEL_ROUTINE_NAME::Compute routine. More... | |
interface | kim_compute_arguments_create |
Create a new ComputeArguments object for the Model object. More... | |
interface | kim_compute_arguments_destroy |
Destroy a previously Model::ComputeArgumentsCreate'd object. More... | |
interface | kim_extension |
Call the Model's MODEL_ROUTINE_NAME::Extension routine. More... | |
interface | kim_get_influence_distance |
Get the Model's influence distance. More... | |
interface | kim_get_neighbor_list_values |
Get Model's neighbor list values. More... | |
interface | kim_get_number_of_neighbor_lists |
Get Model's number of neighbor lists. More... | |
interface | kim_get_number_of_parameters |
Get the number of parameter arrays provided by the Model. More... | |
interface | kim_get_parameter |
Get a parameter value from the Model. More... | |
interface | kim_get_parameter_metadata |
Get the metadata associated with one of the Model's parameter arrays. More... | |
interface | kim_get_simulator_buffer_pointer |
Get the Simulator's buffer pointer from the Model object. More... | |
interface | kim_get_species_support_and_code |
Get the Model's support and code for the requested SpeciesName. More... | |
interface | kim_get_units |
Get the Model's base unit values. More... | |
interface | kim_is_routine_present |
Determine presence and required status of the given ModelRoutineName. More... | |
type | kim_model_handle_type |
Provides the primary interface to a KIM API Model object and is meant to be used by simulators. More... | |
interface | kim_pop_log_verbosity |
Pop a LogVerbosity from the Model object's Log object verbosity stack. More... | |
interface | kim_push_log_verbosity |
Push a new LogVerbosity onto the Model object's Log object verbosity stack. More... | |
interface | kim_set_log_id |
Set the identity of the Log object associated with the Model object. More... | |
interface | kim_set_parameter |
Set a parameter value for the Model. More... | |
interface | kim_set_simulator_buffer_pointer |
Set the Simulator's buffer pointer within the Model object. More... | |
interface | kim_to_string |
Get a string representing the internal state of the Model object. More... | |
interface | kim_write_parameterized_model |
Call the Model's MODEL_ROUTINE_NAME::WriteParameterizedModel routine. More... | |
interface | operator(.eq.) |
Compares kim_model_handle_type's for equality. More... | |
interface | operator(.ne.) |
Compares kim_model_handle_type's for inequality. More... | |
Functions/Subroutines | |
recursive subroutine, public | kim_model_create (numbering, requested_length_unit, requested_energy_unit, requested_charge_unit, requested_temperature_unit, requested_time_unit, model_name, requested_units_accepted, model_handle, ierr) |
Create a new KIM API Model object. | |
recursive subroutine, public | kim_model_destroy (model_handle) |
Destroy a previously Model::Create'd object. | |
Variables | |
type(kim_model_handle_type), save, public, protected | kim_model_null_handle |
NULL handle for use in comparisons. | |
Provides the primary interface to a KIM API Model object and is meant to be used by simulators.
recursive subroutine, public kim_model_module::kim_model_create | ( | type(kim_numbering_type), intent(in) | numbering, |
type(kim_length_unit_type), intent(in) | requested_length_unit, | ||
type(kim_energy_unit_type), intent(in) | requested_energy_unit, | ||
type(kim_charge_unit_type), intent(in) | requested_charge_unit, | ||
type(kim_temperature_unit_type), intent(in) | requested_temperature_unit, | ||
type(kim_time_unit_type), intent(in) | requested_time_unit, | ||
character(len=*, kind=c_char), intent(in) | model_name, | ||
integer(c_int), intent(out) | requested_units_accepted, | ||
type(kim_model_handle_type), intent(out) | model_handle, | ||
integer(c_int), intent(out) | ierr ) |
Create a new KIM API Model object.
A Fortran PM must provide a KIM::MODEL_ROUTINE_NAME::Create routine. The interface for this is given here.
A PM not employing a MD should use the following interface (see also KIM::ModelCreateFunction, KIM_ModelCreateFunction)
A MD should use the following interface (see also KIM::ModelDriverCreateFunction, KIM_ModelDriverCreateFunction)
Definition at line 391 of file kim_model_module.f90.
recursive subroutine, public kim_model_module::kim_model_destroy | ( | type(kim_model_handle_type), intent(inout) | model_handle | ) |
Destroy a previously Model::Create'd object.
A Fortran PM must provide a KIM::MODEL_ROUTINE_NAME::Destroy routine. The interface for this is given here (see also KIM::ModelDestroyFunction, KIM_ModelDestroyFunction).
Definition at line 470 of file kim_model_module.f90.
type(kim_model_handle_type), save, public, protected kim_model_module::kim_model_null_handle |