kim-api
2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUTINE_NAME::Compute routine. More...
Functions/Subroutines | |
recursive subroutine | kim_model_compute_arguments_process_dedr_term (model_compute_arguments_handle, de, r, dx, i, j, ierr) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine. More... | |
recursive subroutine | kim_model_compute_arguments_process_d2edr2_term (model_compute_arguments_handle, de, r, dx, i, j, ierr) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_int0 (model_compute_arguments_handle, compute_argument_name, int0, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_int1 (model_compute_arguments_handle, compute_argument_name, extent1, int1, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_int2 (model_compute_arguments_handle, compute_argument_name, extent1, extent2, int2, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_double0 (model_compute_arguments_handle, compute_argument_name, double0, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_double1 (model_compute_arguments_handle, compute_argument_name, extent1, double1, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_get_argument_pointer_double2 (model_compute_arguments_handle, compute_argument_name, extent1, extent2, double2, ierr) |
Get the data pointer for a ComputeArgumentName. More... | |
recursive subroutine | kim_model_compute_arguments_is_callback_present (model_compute_arguments_handle, compute_callback_name, present, ierr) |
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of interest. More... | |
recursive subroutine | kim_model_compute_arguments_set_model_buffer_pointer (model_compute_arguments_handle, ptr) |
Set the Model's buffer pointer within the ComputeArguments object. More... | |
recursive subroutine | kim_model_compute_arguments_get_model_buffer_pointer (model_compute_arguments_handle, ptr) |
Get the Model's buffer pointer within the ComputeArguments object. More... | |
recursive subroutine | kim_model_compute_arguments_log_entry (model_compute_arguments_handle, log_verbosity, message) |
Write a log entry into the log file. More... | |
recursive subroutine | kim_model_compute_arguments_to_string (model_compute_arguments_handle, string) |
Get a string representing the internal state of the ComputeArguments object. More... | |
Variables | |
type(kim_model_compute_arguments_handle_type), save, public, protected | kim_model_compute_arguments_null_handle |
NULL handle for use in comparisons. More... | |
Provides the interface to a KIM API ComputeArguments object for use by models within their MODEL_ROUTINE_NAME::Compute routine.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_double0 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
real(c_double), intent(out), pointer | double0, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 575 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_double1 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
integer(c_int), intent(in) | extent1, | ||
real(c_double), dimension(:), intent(out), pointer | double1, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 625 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_double2 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
integer(c_int), intent(in) | extent1, | ||
integer(c_int), intent(in) | extent2, | ||
real(c_double), dimension(:, :), intent(out), pointer | double2, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 676 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_int0 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
integer(c_int), intent(out), pointer | int0, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 425 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_int1 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
integer(c_int), intent(in) | extent1, | ||
integer(c_int), dimension(:), intent(out), pointer | int1, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 473 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_argument_pointer_int2 | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_argument_name_type), intent(in) | compute_argument_name, | ||
integer(c_int), intent(in) | extent1, | ||
integer(c_int), intent(in) | extent2, | ||
integer(c_int), dimension(:, :), intent(out), pointer | int2, | ||
integer(c_int), intent(out) | ierr | ||
) |
Get the data pointer for a ComputeArgumentName.
Definition at line 524 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_get_model_buffer_pointer | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(c_ptr), intent(out) | ptr | ||
) |
Get the Model's buffer pointer within the ComputeArguments object.
Definition at line 799 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_is_callback_present | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(kim_compute_callback_name_type), intent(in) | compute_callback_name, | ||
integer(c_int), intent(out) | present, | ||
integer(c_int), intent(out) | ierr | ||
) |
Determine if the Simulator has provided a non-NULL function pointer for a ComputeCallbackName of interest.
Definition at line 726 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_log_entry | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_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 831 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_process_d2edr2_term | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
real(c_double), intent(in) | de, | ||
real(c_double), dimension(:), intent(in) | r, | ||
real(c_double), dimension(:, :), intent(in) | dx, | ||
integer(c_int), dimension(:), intent(in) | i, | ||
integer(c_int), dimension(:), intent(in) | j, | ||
integer(c_int), intent(out) | ierr | ||
) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessD2EDr2Term routine.
A Fortran PM may provide a KIM::MODEL_ROUTINE_NAME::ProcessD2EDr2Term routine. The interface for this is given here (see also KIM::ProcessD2EDr2TermFunction, KIM_ProcessD2EDr2TermFunction).
Definition at line 383 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_process_dedr_term | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
real(c_double), intent(in) | de, | ||
real(c_double), intent(in) | r, | ||
real(c_double), dimension(:), intent(in) | dx, | ||
integer(c_int), intent(in) | i, | ||
integer(c_int), intent(in) | j, | ||
integer(c_int), intent(out) | ierr | ||
) |
Call the Simulator's COMPUTE_CALLBACK_NAME::ProcessDEDrTerm routine.
A Fortran PM may provide a KIM::MODEL_ROUTINE_NAME::ProcessDEDrTerm routine. The interface for this is given here (see also KIM::ProcessDEDrTermFunction, KIM_ProcessDEDrTermFunction).
Definition at line 321 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_set_model_buffer_pointer | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
type(c_ptr), intent(in) | ptr | ||
) |
Set the Model's buffer pointer within the ComputeArguments object.
Definition at line 767 of file kim_model_compute_arguments_module.f90.
recursive subroutine kim_model_compute_arguments_module::kim_model_compute_arguments_to_string | ( | type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, |
character(len=*, kind=c_char), intent(out) | string | ||
) |
Get a string representing the internal state of the ComputeArguments object.
Definition at line 870 of file kim_model_compute_arguments_module.f90.
type(kim_model_compute_arguments_handle_type), save, public, protected kim_model_compute_arguments_module::kim_model_compute_arguments_null_handle |
NULL handle for use in comparisons.
Definition at line 70 of file kim_model_compute_arguments_module.f90.