kim-api  2.1.4-git+v2.1.3-git-3-g4c859c7f.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Functions/Subroutines
mod_utilities Module Reference

Functions/Subroutines

recursive subroutine check_model_compatibility (compute_arguments_handle, forces_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)
 

Function/Subroutine Documentation

◆ check_model_compatibility()

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)  model_is_compatible,
integer(c_int), intent(out)  ierr 
)

Definition at line 160 of file utility_forces_numer_deriv.f90.

◆ compute_numer_deriv()

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 559 of file utility_forces_numer_deriv.f90.

◆ create_fcc_configuration()

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 459 of file utility_forces_numer_deriv.f90.

◆ get_model_supported_species()

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 275 of file utility_forces_numer_deriv.f90.

◆ neigh_pure_cluster_neighborlist()

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 393 of file utility_forces_numer_deriv.f90.

◆ update_neighborlist()

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 320 of file utility_forces_numer_deriv.f90.