kim-api  2.1.4-git+v2.1.3-git-1-g7847914a.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Data Types | Functions/Subroutines | Variables
ex_model_driver_p_lj Module Reference

Functions/Subroutines

recursive subroutine, public calc_phi (model_epsilon, model_sigma, model_shift, model_cutoff, r, phi)
 
recursive subroutine, public calc_phi_dphi (model_epsilon, model_sigma, model_shift, model_cutoff, r, phi, dphi)
 
recursive subroutine, public calc_phi_dphi_d2phi (model_epsilon, model_sigma, model_shift, model_cutoff, r, phi, dphi, d2phi)
 
recursive subroutine, public compute_energy_forces (model_compute_handle, model_compute_arguments_handle, ierr)
 
recursive subroutine, public refresh (model_refresh_handle, ierr)
 
recursive subroutine, public write_model (model_write_parameterized_model_handle, ierr)
 
recursive subroutine, public destroy (model_destroy_handle, ierr)
 
recursive subroutine, public compute_arguments_create (model_compute_handle, model_compute_arguments_create_handle, ierr)
 
recursive subroutine, public compute_arguments_destroy (model_compute_handle, model_compute_arguments_destroy_handle, ierr)
 

Variables

integer(c_int), parameter, public speccode = 1
 

Function/Subroutine Documentation

◆ calc_phi()

recursive subroutine, public ex_model_driver_p_lj::calc_phi ( real(c_double), intent(in)  model_epsilon,
real(c_double), intent(in)  model_sigma,
real(c_double), intent(in)  model_shift,
real(c_double), intent(in)  model_cutoff,
real(c_double), intent(in)  r,
real(c_double), intent(out)  phi 
)

Definition at line 98 of file ex_model_driver_P_LJ.f90.

◆ calc_phi_dphi()

recursive subroutine, public ex_model_driver_p_lj::calc_phi_dphi ( real(c_double), intent(in)  model_epsilon,
real(c_double), intent(in)  model_sigma,
real(c_double), intent(in)  model_shift,
real(c_double), intent(in)  model_cutoff,
real(c_double), intent(in)  r,
real(c_double), intent(out)  phi,
real(c_double), intent(out)  dphi 
)

Definition at line 134 of file ex_model_driver_P_LJ.f90.

◆ calc_phi_dphi_d2phi()

recursive subroutine, public ex_model_driver_p_lj::calc_phi_dphi_d2phi ( real(c_double), intent(in)  model_epsilon,
real(c_double), intent(in)  model_sigma,
real(c_double), intent(in)  model_shift,
real(c_double), intent(in)  model_cutoff,
real(c_double), intent(in)  r,
real(c_double), intent(out)  phi,
real(c_double), intent(out)  dphi,
real(c_double), intent(out)  d2phi 
)

Definition at line 172 of file ex_model_driver_P_LJ.f90.

◆ compute_arguments_create()

recursive subroutine, public ex_model_driver_p_lj::compute_arguments_create ( type(kim_model_compute_handle_type), intent(in)  model_compute_handle,
type(kim_model_compute_arguments_create_handle_type), intent(in)  model_compute_arguments_create_handle,
integer(c_int), intent(out)  ierr 
)

Definition at line 594 of file ex_model_driver_P_LJ.f90.

◆ compute_arguments_destroy()

recursive subroutine, public ex_model_driver_p_lj::compute_arguments_destroy ( type(kim_model_compute_handle_type), intent(in)  model_compute_handle,
type(kim_model_compute_arguments_destroy_handle_type), intent(in)  model_compute_arguments_destroy_handle,
integer(c_int), intent(out)  ierr 
)

Definition at line 664 of file ex_model_driver_P_LJ.f90.

◆ compute_energy_forces()

recursive subroutine, public ex_model_driver_p_lj::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 210 of file ex_model_driver_P_LJ.f90.

◆ destroy()

recursive subroutine, public ex_model_driver_p_lj::destroy ( type(kim_model_destroy_handle_type), intent(in)  model_destroy_handle,
integer(c_int), intent(out)  ierr 
)

Definition at line 567 of file ex_model_driver_P_LJ.f90.

◆ refresh()

recursive subroutine, public ex_model_driver_p_lj::refresh ( type(kim_model_refresh_handle_type), intent(in)  model_refresh_handle,
integer(c_int), intent(out)  ierr 
)

Definition at line 468 of file ex_model_driver_P_LJ.f90.

◆ write_model()

recursive subroutine, public ex_model_driver_p_lj::write_model ( type(kim_model_write_parameterized_model_handle_type), intent(in)  model_write_parameterized_model_handle,
integer(c_int), intent(out)  ierr 
)

Definition at line 512 of file ex_model_driver_P_LJ.f90.

Variable Documentation

◆ speccode

integer(c_int), parameter, public ex_model_driver_p_lj::speccode = 1

Definition at line 67 of file ex_model_driver_P_LJ.f90.