KIM API V2
Data Types | Modules | Functions/Subroutines
utility_forces_numer_deriv.F03 File Reference

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Data Types

type  mod_neighborlist::neighobject_type
 

Modules

module  error
 
module  mod_neighborlist
 

Functions/Subroutines

subroutine error::my_error (message, line, file)
 
subroutine error::my_warning (message, line, file)
 
subroutine, public mod_neighborlist::get_neigh (data_object, neighbor_list_index, request, numnei, pnei1part, ierr)
 
program vc_forces_numer_deriv
 
subroutine check_model_compatibility (model_handle, forces_optional, model_is_compatible, ierr)
 
subroutine get_model_supported_species (model_handle, max_species, model_species, num_species, ier)
 
subroutine update_neighborlist (DIM, N, coords, cutoff, cutpad, do_update_list, coordsave, neighObject, ierr)
 
subroutine neigh_pure_cluster_neighborlist (half, numberOfParticles, coords, cutoff, neighObject)
 
subroutine create_fcc_configuration (FCCspacing, nCellsPerSide, periodic, coords, MiddlePartId)
 
subroutine compute_numer_deriv (partnum, dir, model_handle, DIM, N, coords, cutoff, cutpad, energy, do_update_list, coordsave, neighObject, deriv, deriv_err, ierr)
 
real(c_double) function dfridr (h, err)
 

Function/Subroutine Documentation

◆ check_model_compatibility()

subroutine check_model_compatibility ( type(kim_model_handle_type), intent(in)  model_handle,
logical, intent(out)  forces_optional,
logical, intent(out)  model_is_compatible,
integer(c_int), intent(out)  ierr 
)

Definition at line 506 of file utility_forces_numer_deriv.F03.

◆ compute_numer_deriv()

subroutine compute_numer_deriv ( integer(c_int), intent(in)  partnum,
integer(c_int), intent(in)  dir,
type(kim_model_handle_type), intent(in)  model_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 909 of file utility_forces_numer_deriv.F03.

◆ create_fcc_configuration()

subroutine 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 809 of file utility_forces_numer_deriv.F03.

◆ dfridr()

real(c_double) function compute_numer_deriv::dfridr ( real(c_double), intent(inout)  h,
real(c_double), intent(out)  err 
)

Definition at line 987 of file utility_forces_numer_deriv.F03.

◆ get_model_supported_species()

subroutine 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 628 of file utility_forces_numer_deriv.F03.

◆ neigh_pure_cluster_neighborlist()

subroutine 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 749 of file utility_forces_numer_deriv.F03.

◆ update_neighborlist()

subroutine 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 674 of file utility_forces_numer_deriv.F03.

◆ vc_forces_numer_deriv()

program vc_forces_numer_deriv ( )

Definition at line 152 of file utility_forces_numer_deriv.F03.