kim-api 2.3.0+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
|
Data Types | |
type | buffer_type |
Functions/Subroutines | |
recursive subroutine | calc_phi (r, phi, dphi, calc_deriv) |
recursive subroutine, public | compute_energy_forces (model_compute_handle, model_compute_arguments_handle, ierr) |
recursive subroutine, public | model_destroy_func (model_destroy_handle, ierr) |
recursive subroutine, public | model_compute_arguments_create (model_compute_handle, model_compute_arguments_create_handle, ierr) |
recursive subroutine, public | model_compute_arguments_destroy (model_compute_handle, model_compute_arguments_destroy_handle, ierr) |
Variables | |
integer(c_int), parameter, public | speccode = 1 |
real(c_double), parameter, public | model_cutoff1 = 1.25 * lj_sigma |
real(c_double), parameter, public | model_cutoff2 = 2.25 * lj_sigma |
recursive subroutine ex_model_ar_slj_multicutoff::calc_phi | ( | real(c_double), intent(in) | r, |
real(c_double), intent(out) | phi, | ||
real(c_double), intent(out) | dphi, | ||
logical, intent(in) | calc_deriv | ||
) |
Definition at line 113 of file ex_model_Ar_SLJ_MultiCutoff.f90.
recursive subroutine, public ex_model_ar_slj_multicutoff::compute_energy_forces | ( | type(kim_model_compute_handle_type), intent(in) | model_compute_handle, |
type(kim_model_compute_arguments_handle_type), intent(in) | model_compute_arguments_handle, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 232 of file ex_model_Ar_SLJ_MultiCutoff.f90.
recursive subroutine, public ex_model_ar_slj_multicutoff::model_compute_arguments_create | ( | type(kim_model_compute_handle_type), intent(in) | model_compute_handle, |
type(kim_model_compute_arguments_create_handle_type), intent(inout) | model_compute_arguments_create_handle, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 511 of file ex_model_Ar_SLJ_MultiCutoff.f90.
recursive subroutine, public ex_model_ar_slj_multicutoff::model_compute_arguments_destroy | ( | type(kim_model_compute_handle_type), intent(in) | model_compute_handle, |
type(kim_model_compute_arguments_destroy_handle_type), intent(inout) | model_compute_arguments_destroy_handle, | ||
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 571 of file ex_model_Ar_SLJ_MultiCutoff.f90.
recursive subroutine, public ex_model_ar_slj_multicutoff::model_destroy_func | ( | type(kim_model_destroy_handle_type), intent(inout) | model_destroy_handle, |
integer(c_int), intent(out) | ierr | ||
) |
Definition at line 488 of file ex_model_Ar_SLJ_MultiCutoff.f90.
real(c_double), parameter, public ex_model_ar_slj_multicutoff::model_cutoff1 = 1.25 * lj_sigma |
Definition at line 91 of file ex_model_Ar_SLJ_MultiCutoff.f90.
real(c_double), parameter, public ex_model_ar_slj_multicutoff::model_cutoff2 = 2.25 * lj_sigma |
Definition at line 93 of file ex_model_Ar_SLJ_MultiCutoff.f90.
integer(c_int), parameter, public ex_model_ar_slj_multicutoff::speccode = 1 |
Definition at line 71 of file ex_model_Ar_SLJ_MultiCutoff.f90.