kim-api
2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
|
Functions/Subroutines | |
recursive subroutine | check_model_compatibility (compute_arguments_handle, forces_optional, particle_energy_supported, particle_energy_optional, model_is_compatible, ierr) |
recursive subroutine | get_model_supported_species (model_handle, max_species, model_species, num_species, ier) |
recursive subroutine | update_neighborlist (DIM, N, coords, cutoff, cutpad, do_update_list, coordsave, neighObject, ierr) |
recursive subroutine | neigh_pure_cluster_neighborlist (half, numberOfParticles, coords, cutoff, neighObject) |
recursive subroutine | create_fcc_configuration (FCCspacing, nCellsPerSide, periodic, coords, MiddlePartId) |
recursive subroutine | compute_numer_deriv (partnum, dir, model_handle, compute_arguments_handle, DIM, N, coords, cutoff, cutpad, energy, do_update_list, coordsave, neighObject, deriv, deriv_err, ierr) |
recursive subroutine mod_utilities::check_model_compatibility | ( | type(kim_compute_arguments_handle_type), intent(in) | compute_arguments_handle, |
logical, intent(out) | forces_optional, | ||
logical, intent(out) | particle_energy_supported, | ||
logical, intent(out) | particle_energy_optional, | ||
logical, intent(out) | model_is_compatible, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 157 of file utility_forces_numer_deriv.f90.
recursive subroutine mod_utilities::compute_numer_deriv | ( | integer(c_int), intent(in) | partnum, |
integer(c_int), intent(in) | dir, | ||
type(kim_model_handle_type), intent(in) | model_handle, | ||
type(kim_compute_arguments_handle_type), intent(in) | compute_arguments_handle, | ||
integer(c_int), intent(in) | DIM, | ||
integer(c_int), intent(in) | N, | ||
real(c_double), dimension(dim, n), intent(inout) | coords, | ||
real(c_double), intent(in) | cutoff, | ||
real(c_double), intent(in) | cutpad, | ||
real(c_double), intent(inout) | energy, | ||
logical, intent(inout) | do_update_list, | ||
real(c_double), dimension(dim, n), intent(inout) | coordsave, | ||
type(neighobject_type), intent(inout) | neighObject, | ||
real(c_double), intent(out) | deriv, | ||
real(c_double), intent(out) | deriv_err, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 586 of file utility_forces_numer_deriv.f90.
recursive subroutine mod_utilities::create_fcc_configuration | ( | real(c_double), intent(in) | FCCspacing, |
integer(c_int), intent(in) | nCellsPerSide, | ||
logical, intent(in) | periodic, | ||
real(c_double), dimension(3, *), intent(out) | coords, | ||
integer(c_int), intent(out) | MiddlePartId | ||
) |
Definition at line 481 of file utility_forces_numer_deriv.f90.
recursive subroutine mod_utilities::get_model_supported_species | ( | type(kim_model_handle_type), intent(in) | model_handle, |
integer(c_int), intent(in) | max_species, | ||
type(kim_species_name_type), dimension(max_species), intent(out) | model_species, | ||
integer(c_int), intent(out) | num_species, | ||
integer(c_int), intent(out) | ier | ||
) |
Definition at line 299 of file utility_forces_numer_deriv.f90.
recursive subroutine mod_utilities::neigh_pure_cluster_neighborlist | ( | logical, intent(in) | half, |
integer(c_int), intent(in) | numberOfParticles, | ||
real(c_double), dimension(3, numberofparticles), intent(in) | coords, | ||
real(c_double), intent(in) | cutoff, | ||
type(neighobject_type), intent(inout) | neighObject | ||
) |
Definition at line 415 of file utility_forces_numer_deriv.f90.
recursive subroutine mod_utilities::update_neighborlist | ( | integer(c_int), intent(in) | DIM, |
integer(c_int), intent(in) | N, | ||
real(c_double), dimension(dim, n), intent(in) | coords, | ||
real(c_double), intent(in) | cutoff, | ||
real(c_double), intent(in) | cutpad, | ||
logical, intent(inout) | do_update_list, | ||
real(c_double), dimension(dim, n), intent(inout) | coordsave, | ||
type(neighobject_type), intent(inout) | neighObject, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 344 of file utility_forces_numer_deriv.f90.