kim-api
2.1.0+v2.1.0.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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Provides the interface to a KIM API Model object for use by models within their MODEL_ROUTINE_NAME::Create routine. More...
Functions/Subroutines | |
recursive subroutine | kim_model_driver_create_get_parameter_file_name (model_driver_create_handle, index, parameter_file_name, ierr) |
Get a particular parameter file name. More... | |
recursive subroutine | kim_model_driver_create_set_model_numbering (model_driver_create_handle, numbering, ierr) |
Set the Model's particle Numbering. More... | |
recursive subroutine | kim_model_driver_create_set_influence_distance_pointer (model_driver_create_handle, influence_distance) |
Set the Model's influence distance data pointer. More... | |
recursive subroutine | kim_model_driver_create_set_neighbor_list_pointers (model_driver_create_handle, number_of_neighbor_lists, cutoffs, model_will_not_request_neighbors_of_noncontributing_particles) |
Set the Model's neighbor list data pointers. More... | |
recursive subroutine | kim_model_driver_create_set_routine_pointer (model_driver_create_handle, model_routine_name, language_name, required, fptr, ierr) |
Set the function pointer for the ModelRoutineName of interest. More... | |
recursive subroutine | kim_model_driver_create_set_species_code (model_driver_create_handle, species_name, code, ierr) |
Set integer code for supported SpeciesName. More... | |
recursive subroutine | kim_model_driver_create_set_parameter_pointer_integer (model_driver_create_handle, int1, name, description, ierr) |
Set the next parameter data pointer to be provided by the model. More... | |
recursive subroutine | kim_model_driver_create_set_parameter_pointer_double (model_driver_create_handle, double1, name, description, ierr) |
Set the next parameter data pointer to be provided by the model. More... | |
recursive subroutine | kim_model_driver_create_set_model_buffer_pointer (model_driver_create_handle, ptr) |
Set the Model's buffer pointer within the Model object. More... | |
recursive subroutine | kim_model_driver_create_set_units (model_driver_create_handle, length_unit, energy_unit, charge_unit, temperature_unit, time_unit, ierr) |
Set the Model's base unit values. More... | |
recursive subroutine | kim_model_driver_create_convert_unit (from_length_unit, from_energy_unit, from_charge_unit, from_temperature_unit, from_time_unit, to_length_unit, to_energy_unit, to_charge_unit, to_temperature_unit, to_time_unit, length_exponent, energy_exponent, charge_exponent, temperature_exponent, time_exponent, conversion_factor, ierr) |
Get the multiplicative factor to convert between a derived unit represented in two different sets of base units. More... | |
recursive subroutine | kim_model_driver_create_log_entry (model_driver_create_handle, log_verbosity, message) |
Write a log entry into the log file. More... | |
recursive subroutine | kim_model_driver_create_to_string (model_driver_create_handle, string) |
Get a string representing the internal state of the Model object. More... | |
Variables | |
type(kim_model_driver_create_handle_type), save, public, protected | kim_model_driver_create_null_handle |
NULL handle for use in comparisons. More... | |
Provides the interface to a KIM API Model object for use by models within their MODEL_ROUTINE_NAME::Create routine.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_convert_unit | ( | type(kim_length_unit_type), intent(in) | from_length_unit, |
type(kim_energy_unit_type), intent(in) | from_energy_unit, | ||
type(kim_charge_unit_type), intent(in) | from_charge_unit, | ||
type(kim_temperature_unit_type), intent(in) | from_temperature_unit, | ||
type(kim_time_unit_type), intent(in) | from_time_unit, | ||
type(kim_length_unit_type), intent(in) | to_length_unit, | ||
type(kim_energy_unit_type), intent(in) | to_energy_unit, | ||
type(kim_charge_unit_type), intent(in) | to_charge_unit, | ||
type(kim_temperature_unit_type), intent(in) | to_temperature_unit, | ||
type(kim_time_unit_type), intent(in) | to_time_unit, | ||
real(c_double), intent(in) | length_exponent, | ||
real(c_double), intent(in) | energy_exponent, | ||
real(c_double), intent(in) | charge_exponent, | ||
real(c_double), intent(in) | temperature_exponent, | ||
real(c_double), intent(in) | time_exponent, | ||
real(c_double), intent(out) | conversion_factor, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the multiplicative factor to convert between a derived unit represented in two different sets of base units.
Definition at line 724 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_get_parameter_file_name | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
integer(c_int), intent(in) | index, | ||
character(len=*, kind=c_char), intent(out) | parameter_file_name, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get a particular parameter file name.
Definition at line 293 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_log_entry | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(kim_log_verbosity_type), intent(in) | log_verbosity, | ||
character(len=*, kind=c_char), intent(in) | message | ||
) |
Write a log entry into the log file.
Definition at line 797 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_influence_distance_pointer | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
real(c_double), intent(in), target | influence_distance | ||
) |
Set the Model's influence distance data pointer.
Definition at line 366 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_model_buffer_pointer | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(c_ptr), intent(in) | ptr | ||
) |
Set the Model's buffer pointer within the Model object.
Definition at line 638 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_model_numbering | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(kim_numbering_type), intent(in) | numbering, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set the Model's particle Numbering.
Definition at line 332 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_neighbor_list_pointers | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
integer(c_int), intent(in) | number_of_neighbor_lists, | ||
real(c_double), dimension(number_of_neighbor_lists), intent(in), target | cutoffs, | ||
integer(c_int), dimension( number_of_neighbor_lists), intent(in), target | model_will_not_request_neighbors_of_noncontributing_particles | ||
) |
Set the Model's neighbor list data pointers.
Definition at line 399 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_parameter_pointer_double | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
real(c_double), dimension(:), intent(in), target | double1, | ||
character(len=*, kind=c_char), intent(in) | name, | ||
character(len=*, kind=c_char), intent(in) | description, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set the next parameter data pointer to be provided by the model.
Definition at line 580 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_parameter_pointer_integer | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
integer(c_int), dimension(:), intent(in), target | int1, | ||
character(len=*, kind=c_char), intent(in) | name, | ||
character(len=*, kind=c_char), intent(in) | description, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set the next parameter data pointer to be provided by the model.
Definition at line 522 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_routine_pointer | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(kim_model_routine_name_type), intent(in) | model_routine_name, | ||
type(kim_language_name_type), intent(in) | language_name, | ||
integer(c_int), intent(in) | required, | ||
type(c_funptr), intent(in), value | fptr, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set the function pointer for the ModelRoutineName of interest.
Definition at line 442 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_species_code | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(kim_species_name_type), intent(in) | species_name, | ||
integer(c_int), intent(in) | code, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set integer code for supported SpeciesName.
Definition at line 486 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_set_units | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
type(kim_length_unit_type), intent(in) | length_unit, | ||
type(kim_energy_unit_type), intent(in) | energy_unit, | ||
type(kim_charge_unit_type), intent(in) | charge_unit, | ||
type(kim_temperature_unit_type), intent(in) | temperature_unit, | ||
type(kim_time_unit_type), intent(in) | time_unit, | ||
integer(c_int), intent(out) | ierr | ||
) |
Set the Model's base unit values.
Definition at line 668 of file kim_model_driver_create_module.f90.
recursive subroutine kim_model_driver_create_module::kim_model_driver_create_to_string | ( | type(kim_model_driver_create_handle_type), intent(in) | model_driver_create_handle, |
character(len=*, kind=c_char), intent(out) | string | ||
) |
Get a string representing the internal state of the Model object.
Definition at line 834 of file kim_model_driver_create_module.f90.
type(kim_model_driver_create_handle_type), save, public, protected kim_model_driver_create_module::kim_model_driver_create_null_handle |
NULL handle for use in comparisons.
Definition at line 81 of file kim_model_driver_create_module.f90.