kim_model_module Module Reference

Provides the primary interface to a KIM API Model object and is meant to be used by simulators. 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. More...
recursive subroutine, public	kim_model_destroy (model_handle)
	Destroy a previously Model::Create'd object. More...
recursive subroutine	kim_model_get_influence_distance (model_handle, influence_distance)
	Get the Model's influence distance. More...
recursive subroutine	kim_model_get_number_of_neighbor_lists (model_handle, number_of_neighbor_lists)
	Get Model's number of neighbor lists. More...
recursive subroutine	kim_model_get_neighbor_list_values (model_handle, cutoffs, model_will_not_request_neighbors_of_noncontributing_particles, ierr)
	Get Model's neighbor list values. More...
recursive subroutine	kim_model_get_units (model_handle, length_unit, energy_unit, charge_unit, temperature_unit, time_unit)
	Get the Model's base unit values. More...
recursive subroutine	kim_model_compute_arguments_create (model_handle, compute_arguments_handle, ierr)
	Create a new ComputeArguments object for the Model object. More...
recursive subroutine	kim_model_compute_arguments_destroy (model_handle, compute_arguments_handle, ierr)
	Destroy a previously Model::ComputeArgumentsCreate'd object. More...
recursive subroutine	kim_model_compute (model_handle, compute_arguments_handle, ierr)
	Call the Model's MODEL_ROUTINE_NAME::Compute routine. More...
recursive subroutine	kim_model_extension (model_handle, extension_id, extension_structure, ierr)
	Call the Model's MODEL_ROUTINE_NAME::Extension routine. More...
recursive subroutine	kim_model_clear_then_refresh (model_handle, ierr)
	Clear influence distance and neighbor list pointers and refresh Model object after parameter changes. More...
recursive subroutine	kim_model_write_parameterized_model (model_handle, path, model_name, ierr)
	Call the Model's MODEL_ROUTINE_NAME::WriteParameterizedModel routine. More...
recursive subroutine	kim_model_get_species_support_and_code (model_handle, species_name, species_is_supported, code, ierr)
	Get the Model's support and code for the requested SpeciesName. More...
recursive subroutine	kim_model_get_number_of_parameters (model_handle, number_of_parameters)
	Get the number of parameter arrays provided by the Model. More...
recursive subroutine	kim_model_get_parameter_metadata (model_handle, parameter_index, data_type, extent, name, description, ierr)
	Get the metadata associated with one of the Model's parameter arrays. More...
recursive subroutine	kim_model_get_parameter_integer (model_handle, parameter_index, array_index, parameter_value, ierr)
	Get a parameter value from the Model. More...
recursive subroutine	kim_model_get_parameter_double (model_handle, parameter_index, array_index, parameter_value, ierr)
	Get a parameter value from the Model. More...
recursive subroutine	kim_model_set_parameter_integer (model_handle, parameter_index, array_index, parameter_value, ierr)
	Set a parameter value for the Model. More...
recursive subroutine	kim_model_set_parameter_double (model_handle, parameter_index, array_index, parameter_value, ierr)
	Set a parameter value for the Model. More...
recursive subroutine	kim_model_set_simulator_buffer_pointer (model_handle, ptr)
	Set the Simulator's buffer pointer within the Model object. More...
recursive subroutine	kim_model_get_simulator_buffer_pointer (model_handle, ptr)
	Get the Simulator's buffer pointer from the Model object. More...
recursive subroutine	kim_model_to_string (model_handle, string)
	Get a string representing the internal state of the Model object. More...
recursive subroutine	kim_model_set_log_id (model_handle, log_id)
	Set the identity of the Log object associated with the Model object. More...
recursive subroutine	kim_model_push_log_verbosity (model_handle, log_verbosity)
	Push a new LogVerbosity onto the Model object's Log object verbosity stack. More...
recursive subroutine	kim_model_pop_log_verbosity (model_handle)
	Pop a LogVerbosity from the Model object's Log object verbosity stack. More...

Variables
type(kim_model_handle_type), save, public, protected	kim_model_null_handle
	NULL handle for use in comparisons. More...

Detailed Description

Provides the primary interface to a KIM API Model object and is meant to be used by simulators.

See also

KIM::Model, KIM_Model

Since

2.0

Function/Subroutine Documentation

kim_model_clear_then_refresh()

recursive subroutine kim_model_module::kim_model_clear_then_refresh	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(out)	ierr
	)

Clear influence distance and neighbor list pointers and refresh Model object after parameter changes.

A Fortran PM may need to provide a KIM::MODEL_ROUTINE_NAME::Refresh routine. The interface for this is given here (see also KIM::ModelRefreshFunction, KIM_ModelRefreshFunction).

interface
  recursive subroutine refresh(model_refresh_handle, ierr) bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_refresh_handle_type), intent(in) :: model_refresh_handle
    integer(c_int), intent(out) :: ierr
  end subroutine refresh
end interface

See also

KIM::Model::ClearThenRefresh, KIM_Model_ClearThenRefresh

Since

2.0

Definition at line 955 of file kim_model_module.f90.

kim_model_compute()

recursive subroutine kim_model_module::kim_model_compute	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_compute_arguments_handle_type), intent(in)	compute_arguments_handle,
		integer(c_int), intent(out)	ierr
	)

Call the Model's MODEL_ROUTINE_NAME::Compute routine.

A Fortran PM must provide a KIM::MODEL_ROUTINE_NAME::Compute routine. The interface for this is given here (see also KIM::ModelComputeFunction, KIM_ModelComputeFunction).

interface
  recursive subroutine compute( &
    model_compute_handle, model_compute_arguments_handle, ierr) &
    bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_compute_handle_type), intent(in) :: model_compute_handle
    type(kim_model_compute_arguments_handle_type), intent(in) :: &
      model_compute_arguments_handle
    integer(c_int), intent(out) :: ierr
  end subroutine compute
end interface

See also

KIM::Model::Compute, KIM_Model_Compute

Since

2.0

Definition at line 854 of file kim_model_module.f90.

kim_model_compute_arguments_create()

recursive subroutine kim_model_module::kim_model_compute_arguments_create	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_compute_arguments_handle_type), intent(out)	compute_arguments_handle,
		integer(c_int), intent(out)	ierr
	)

Create a new ComputeArguments object for the Model object.

A Fortran PM must provide a KIM::MODEL_ROUTINE_NAME::ComputeArgumentsCreate routine. The interface for this is given here (see also KIM::ModelComputeArgumentsCreateFunction, KIM_ModelComputeArgumentsCreateFunction).

interface
  recursive subroutine compute_arguments_create( &
    model_compute_handle, model_compute_arguments_create_handle, ierr) &
    bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_compute_handle_type), intent(in) :: model_compute_handle
    type(kim_model_compute_arguments_create_handle_type), intent(in) &
      :: model_compute_arguments_create_handle
    integer(c_int), intent(out) :: ierr
  end subroutine compute_arguments_create
end interface

See also

KIM::Model::ComputeArgumentsCreate, KIM_Model_ComputeArgumentsCreate

Since

2.0

Definition at line 739 of file kim_model_module.f90.

kim_model_compute_arguments_destroy()

recursive subroutine kim_model_module::kim_model_compute_arguments_destroy	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_compute_arguments_handle_type), intent(inout)	compute_arguments_handle,
		integer(c_int), intent(out)	ierr
	)

Destroy a previously Model::ComputeArgumentsCreate'd object.

A Fortran PM must provide a KIM::MODEL_ROUTINE_NAME::ComputeArgumentsDestroy routine. The interface for this is given here (see also KIM::ModelComputeArgumentsDestroyFunction, KIM_ModelComputeArgumentsDestroyFunction).

interface
  recursive subroutine compute_arguments_destroy( &
    model_compute_handle, model_compute_arguments_destroy_handle, ierr) &
    bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_compute_handle_type), intent(in) :: model_compute_handle
    type(kim_model_compute_arguments_destroy_handle_type), intent(in) &
      :: model_compute_arguments_destroy_handle
    integer(c_int), intent(out) :: ierr
  end subroutine compute_arguments_destroy
end interface

See also

KIM::Model::ComputeArgumentsDestroy, KIM_Model_ComputeArgumentsDestroy

Since

2.0

Definition at line 798 of file kim_model_module.f90.

kim_model_create()

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)

interface
  recursive subroutine create( &
    model_create_handle, requested_length_unit, requested_energy_unit, &
    requested_charge_unit, requested_temperature_unit, &
    requested_time_unit, ierr) bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_length_unit_type), intent(in), value :: requested_length_unit
    type(kim_energy_unit_type), intent(in), value :: requested_energy_unit
    type(kim_charge_unit_type), intent(in), value :: requested_charge_unit
    type(kim_temperature_unit_type), intent(in), value :: &
      requested_temperature_unit
    type(kim_time_unit_type), intent(in), value :: requested_time_unit
    integer(c_int), intent(out) :: ierr
  end subroutine create
end interface

A MD should use the following interface (see also KIM::ModelDriverCreateFunction, KIM_ModelDriverCreateFunction)

interface
  recursive subroutine create( &
    model_driver_create_handle, requested_length_unit, &
    requested_energy_unit, requested_charge_unit, &
    requested_temperature_unit, requested_time_unit, ierr) bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_driver_headers_module
    implicit none
    type(kim_model_driver_create_handle_type), intent(in) :: &
      model_create_handle
    type(kim_length_unit_type), intent(in), value :: requested_length_unit
    type(kim_energy_unit_type), intent(in), value :: requested_energy_unit
    type(kim_charge_unit_type), intent(in), value :: requested_charge_unit
    type(kim_temperature_unit_type), intent(in), value :: &
      requested_temperature_unit
    type(kim_time_unit_type), intent(in), value :: requested_time_unit
    integer(c_int), intent(out) :: ierr
  end subroutine create
end interface

See also

KIM::Model::Create, KIM_Model_Create

Since

2.0

Definition at line 395 of file kim_model_module.f90.

kim_model_destroy()

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).

interface
  recursive subroutine destroy(model_destroy_handle, ierr) bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_destroy_handle_type), intent(in) :: model_destroy_handle
    integer(c_int), intent(out) :: ierr
  end subroutine destroy
end interface

See also

KIM::Model::Destroy, KIM_Model_Destroy

Since

2.0

Definition at line 471 of file kim_model_module.f90.

kim_model_extension()

recursive subroutine kim_model_module::kim_model_extension	(	type(kim_model_handle_type), intent(in)	model_handle,
		character(len=*, kind=c_char), intent(in)	extension_id,
		type(c_ptr), intent(in)	extension_structure,
		integer(c_int), intent(out)	ierr
	)

Call the Model's MODEL_ROUTINE_NAME::Extension routine.

A Fortran PM may provide a KIM::MODEL_ROUTINE_NAME::Extension routine. The interface for this is given here (see also KIM::ModelExtensionFunction, KIM_ModelExtensionFunction).

interface
  recursive subroutine extension( &
    model_extension_handle, extension_structure, ierr) &
    bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_extension_handle_type), intent(in) :: &
      model_extension_handle
    type(c_ptr), intent(in), value :: extension_structure
    integer(c_int), intent(out) :: ierr
  end subroutine extension
end interface

See also

KIM::Model::Extension, KIM_Model_Extension

Since

2.0

Definition at line 908 of file kim_model_module.f90.

kim_model_get_influence_distance()

recursive subroutine kim_model_module::kim_model_get_influence_distance	(	type(kim_model_handle_type), intent(in)	model_handle,
		real(c_double), intent(out)	influence_distance
	)

Get the Model's influence distance.

See also

KIM::Model::GetInfluenceDistance, KIM_Model_GetInfluenceDistance

Since

2.0

Definition at line 530 of file kim_model_module.f90.

kim_model_get_neighbor_list_values()

recursive subroutine kim_model_module::kim_model_get_neighbor_list_values	(	type(kim_model_handle_type), intent(in)	model_handle,
		real(c_double), dimension(:), intent(out)	cutoffs,
		integer(c_int), dimension(:), intent(out)	model_will_not_request_neighbors_of_noncontributing_particles,
		integer(c_int), intent(out)	ierr
	)

Get Model's neighbor list values.

See also

KIM::Model::GetNeighborListPointers, KIM_Model_GetNeighborListPointers

Since

2.0

Definition at line 593 of file kim_model_module.f90.

kim_model_get_number_of_neighbor_lists()

recursive subroutine kim_model_module::kim_model_get_number_of_neighbor_lists	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(out)	number_of_neighbor_lists
	)

Get Model's number of neighbor lists.

See also

KIM::Model::GetNeighborListPointers, KIM_Model_GetNeighborListPointers

Since

2.0

Definition at line 557 of file kim_model_module.f90.

kim_model_get_number_of_parameters()

recursive subroutine kim_model_module::kim_model_get_number_of_parameters	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(out)	number_of_parameters
	)

Get the number of parameter arrays provided by the Model.

See also

KIM::Model::GetNumberOfParameters, KIM_Model_GetNumberOfParameters

Since

2.0

Definition at line 1070 of file kim_model_module.f90.

kim_model_get_parameter_double()

recursive subroutine kim_model_module::kim_model_get_parameter_double	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(in)	parameter_index,
		integer(c_int), intent(in)	array_index,
		real(c_double), intent(out)	parameter_value,
		integer(c_int), intent(out)	ierr
	)

Get a parameter value from the Model.

See also

KIM::Model::GetParameter, KIM_Model_GetParameterDouble

Since

2.0

Definition at line 1177 of file kim_model_module.f90.

kim_model_get_parameter_integer()

recursive subroutine kim_model_module::kim_model_get_parameter_integer	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(in)	parameter_index,
		integer(c_int), intent(in)	array_index,
		integer(c_int), intent(out)	parameter_value,
		integer(c_int), intent(out)	ierr
	)

Get a parameter value from the Model.

See also

KIM::Model::GetParameter, KIM_Model_GetParameterInteger

Since

2.0

Definition at line 1143 of file kim_model_module.f90.

kim_model_get_parameter_metadata()

recursive subroutine kim_model_module::kim_model_get_parameter_metadata	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(in)	parameter_index,
		type(kim_data_type_type), intent(out)	data_type,
		integer(c_int), intent(out)	extent,
		character(len=*, kind=c_char), intent(out)	name,
		character(len=*, kind=c_char), intent(out)	description,
		integer(c_int), intent(out)	ierr
	)

Get the metadata associated with one of the Model's parameter arrays.

See also

KIM::Model::GetParameterMetadata, KIM_Model_GetParameterMetadata

Since

2.0

Definition at line 1098 of file kim_model_module.f90.

kim_model_get_simulator_buffer_pointer()

recursive subroutine kim_model_module::kim_model_get_simulator_buffer_pointer	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(c_ptr), intent(out)	ptr
	)

Get the Simulator's buffer pointer from the Model object.

See also

KIM::Model::GetSimulatorBufferPointer, KIM_Model_GetSimulatorBufferPointer

Since

2.0

Definition at line 1306 of file kim_model_module.f90.

kim_model_get_species_support_and_code()

recursive subroutine kim_model_module::kim_model_get_species_support_and_code	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_species_name_type), intent(in)	species_name,
		integer(c_int), intent(out)	species_is_supported,
		integer(c_int), intent(out)	code,
		integer(c_int), intent(out)	ierr
	)

Get the Model's support and code for the requested SpeciesName.

See also

KIM::Model::GetSpeciesSupportAndCode, KIM_Model_GetSpeciesSupportAndCode

Since

2.0

Definition at line 1034 of file kim_model_module.f90.

kim_model_get_units()

recursive subroutine kim_model_module::kim_model_get_units	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_length_unit_type), intent(out)	length_unit,
		type(kim_energy_unit_type), intent(out)	energy_unit,
		type(kim_charge_unit_type), intent(out)	charge_unit,
		type(kim_temperature_unit_type), intent(out)	temperature_unit,
		type(kim_time_unit_type), intent(out)	time_unit
	)

Get the Model's base unit values.

See also

KIM::Model::GetUnits, KIM_Model_GetUnits

Since

2.0

Definition at line 671 of file kim_model_module.f90.

kim_model_pop_log_verbosity()

recursive subroutine kim_model_module::kim_model_pop_log_verbosity

(

type(kim_model_handle_type), intent(in)

model_handle

)

Pop a LogVerbosity from the Model object's Log object verbosity stack.

See also

KIM::Model::, KIM_Model_PopLogVerbosity

Since

2.0

Definition at line 1415 of file kim_model_module.f90.

kim_model_push_log_verbosity()

recursive subroutine kim_model_module::kim_model_push_log_verbosity	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(kim_log_verbosity_type), intent(in)	log_verbosity
	)

Push a new LogVerbosity onto the Model object's Log object verbosity stack.

See also

KIM::Model::PushLogVerbosity, KIM_Model_PushLogVerbosity

Since

2.0

Definition at line 1387 of file kim_model_module.f90.

kim_model_set_log_id()

recursive subroutine kim_model_module::kim_model_set_log_id	(	type(kim_model_handle_type), intent(in)	model_handle,
		character(len=*, kind=c_char), intent(in)	log_id
	)

Set the identity of the Log object associated with the Model object.

See also

KIM::Model::SetLogID, KIM_Model_SetLogID

Since

2.0

Definition at line 1361 of file kim_model_module.f90.

kim_model_set_parameter_double()

recursive subroutine kim_model_module::kim_model_set_parameter_double	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(in)	parameter_index,
		integer(c_int), intent(in)	array_index,
		real(c_double), intent(in)	parameter_value,
		integer(c_int), intent(out)	ierr
	)

Set a parameter value for the Model.

See also

KIM::Model::SetParameter, KIM_Model_SetParameterDouble

Since

2.0

Definition at line 1245 of file kim_model_module.f90.

kim_model_set_parameter_integer()

recursive subroutine kim_model_module::kim_model_set_parameter_integer	(	type(kim_model_handle_type), intent(in)	model_handle,
		integer(c_int), intent(in)	parameter_index,
		integer(c_int), intent(in)	array_index,
		integer(c_int), intent(in)	parameter_value,
		integer(c_int), intent(out)	ierr
	)

Set a parameter value for the Model.

See also

KIM::Model::SetParameter, KIM_Model_SetParameterInteger

Since

2.0

Definition at line 1211 of file kim_model_module.f90.

kim_model_set_simulator_buffer_pointer()

recursive subroutine kim_model_module::kim_model_set_simulator_buffer_pointer	(	type(kim_model_handle_type), intent(in)	model_handle,
		type(c_ptr), intent(in)	ptr
	)

Set the Simulator's buffer pointer within the Model object.

See also

KIM::Model::SetSimulatorBufferPointer, KIM_Model_SetSimulatorBufferPointer

Since

2.0

Definition at line 1279 of file kim_model_module.f90.

kim_model_to_string()

recursive subroutine kim_model_module::kim_model_to_string	(	type(kim_model_handle_type), intent(in)	model_handle,
		character(len=*, kind=c_char), intent(out)	string
	)

Get a string representing the internal state of the Model object.

See also

KIM::Model::ToString, KIM_Model_ToString

Since

2.0

Definition at line 1332 of file kim_model_module.f90.

kim_model_write_parameterized_model()

recursive subroutine kim_model_module::kim_model_write_parameterized_model	(	type(kim_model_handle_type), intent(in)	model_handle,
		character(len=*, kind=c_char), intent(in)	path,
		character(len=*, kind=c_char), intent(in)	model_name,
		integer(c_int), intent(out)	ierr
	)

Call the Model's MODEL_ROUTINE_NAME::WriteParameterizedModel routine.

A Fortran PM using a MD may provide a KIM::MODEL_ROUTINE_NAME::WriteParameterizedMdoel routine. The interface for this is given here (see also KIM::ModelWriteParameterizedModelFunction, KIM_ModelWriteParameterizedModelFunction).

interface
  recursive subroutine write_parameterized_model( &
    model_write_parameterized_model_handle, ierr) bind(c)
    use, intrinsic :: iso_c_binding
    use kim_model_headers_module
    implicit none
    type(kim_model_write_parameterized_model_handle_type), intent(in) &
      :: model_write_parameterized_model_handle
    integer(c_int), intent(out) :: ierr
  end subroutine write_parameterized_model
end interface

See also

KIM::Model::WriteParameterizedModel, KIM_Model_WriteParameterizedModel

Since

2.0

Definition at line 1001 of file kim_model_module.f90.

Variable Documentation

kim_model_null_handle

type(kim_model_handle_type), save, public, protected kim_model_module::kim_model_null_handle

NULL handle for use in comparisons.

Since

2.0

Definition at line 85 of file kim_model_module.f90.