Go to the source code of this file.
|
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) |
|
◆ 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 |
|
) |
| |
◆ 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 |
|
) |
| |
◆ 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 |
|
) |
| |
◆ dfridr()
real(c_double) function compute_numer_deriv::dfridr |
( |
real(c_double), intent(inout) |
h, |
|
|
real(c_double), intent(out) |
err |
|
) |
| |
◆ 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 |
|
) |
| |
◆ 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 |
|
) |
| |
◆ 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 |
|
) |
| |
◆ vc_forces_numer_deriv()
program vc_forces_numer_deriv |
( |
| ) |
|