ex_model_Ar_P_MLJ_Fortran.f90

Go to the documentation of this file.

!
! CDDL HEADER START
!
! The contents of this file are subject to the terms of the Common Development
! and Distribution License Version 1.0 (the "License").
!
! You can obtain a copy of the license at
! http://www.opensource.org/licenses/CDDL-1.0.  See the License for the
! specific language governing permissions and limitations under the License.
!
! When distributing Covered Code, include this CDDL HEADER in each file and
! include the License file in a prominent location with the name LICENSE.CDDL.
! If applicable, add the following below this CDDL HEADER, with the fields
! enclosed by brackets "[]" replaced with your own identifying information:
!
! Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved.
!
! CDDL HEADER END
!

!
! Copyright (c) 2013--2019, Regents of the University of Minnesota.
! All rights reserved.
!
! Contributors:
!    Ryan S. Elliott
!    Ellad B. Tadmor
!    Valeriu Smirichinski
!    Stephen M. Whalen
!

!****************************************************************************
!**
!**  MODULE ex_model_Ar_P_MLJ_F03
!**
!**  Modified Lennard-Jones pair potential (with smooth cutoff) model for Ar
!**
!**  Reference: Ashcroft and Mermin
!**
!**  Language: Fortran 2003
!**
!****************************************************************************


module ex_model_ar_p_mlj_f03

use, intrinsic :: iso_c_binding
use kim_model_headers_module
implicit none

save
private
public compute_energy_forces, &
       model_destroy_func, &
       model_compute_arguments_create, &
       model_compute_arguments_destroy, &
       model_cutoff, &
       speccode, &
       buffer_type

! Below are the definitions and values of all Model parameters
integer(c_int), parameter :: cd = c_double  ! used for literal constants
integer(c_int), parameter :: dim = 3  ! dimensionality of space
integer(c_int), parameter :: speccode = 1  ! internal species code
real(c_double), parameter :: model_cutoff = 8.15_cd ! cutoff radius
                                                    ! in angstroms
real(c_double), parameter :: model_cutsq = model_cutoff**2

!-------------------------------------------------------------------------------
! Below are the definitions and values of all additional model parameters
!
! Recall that the Fortran 2003 format for declaring parameters is as follows:
!
! integer(c_int), parameter :: parname = value   ! This defines an integer
!                                                ! parameter called `parname'
!                                                ! with a value equal to
!                                                ! `value' (a number)
!
! real(c_double), parameter :: parname = value   ! This defines a real(c_double)
!                                                ! parameter called `parname'
!                                                ! with a value equal to
!                                                ! `value' (a number)
!-------------------------------------------------------------------------------
real(c_double), parameter :: lj_epsilon = 0.0104_cd
real(c_double), parameter :: lj_sigma   = 3.40_cd
real(c_double), parameter :: lj_cutnorm = model_cutoff/lj_sigma
real(c_double), parameter :: lj_a = 12.0_cd*lj_epsilon*(-26.0_cd &
                              + 7.0_cd*lj_cutnorm**6)/(lj_cutnorm**14 &
                              *lj_sigma**2)
real(c_double), parameter :: lj_b = 96.0_cd*lj_epsilon*(7.0_cd &
                              - 2.0_cd*lj_cutnorm**6)/(lj_cutnorm**13*lj_sigma)
real(c_double), parameter :: lj_c = 28.0_cd*lj_epsilon*(-13.0_cd &
                              + 4.0_cd*lj_cutnorm**6)/(lj_cutnorm**12)

type, bind(c) :: buffer_type
  real(c_double) :: influence_distance
  real(c_double) :: cutoff(1)
  integer(c_int) :: &
    model_will_not_request_neighbors_of_noncontributing_particles(1)
end type buffer_type

contains

!-------------------------------------------------------------------------------
!
!  Calculate pair potential phi(r)
!
!-------------------------------------------------------------------------------
recursive subroutine calc_phi(r,phi)
implicit none

!-- Transferred variables
real(c_double), intent(in)  :: r
real(c_double), intent(out) :: phi

!-- Local variables
real(c_double) rsq,sor,sor6,sor12

rsq  = r*r             !  r^2
sor  = lj_sigma/r      !  (sig/r)
sor6 = sor*sor*sor     !
sor6 = sor6*sor6       !  (sig/r)^6
sor12= sor6*sor6       !  (sig/r)^12
if (r .gt. model_cutoff) then
   ! Argument exceeds cutoff radius
   phi = 0.0_cd
else
   phi = 4.0_cd*lj_epsilon*(sor12-sor6) + lj_a*rsq + lj_b*r + lj_c
endif

end subroutine calc_phi

!-------------------------------------------------------------------------------
!
!  Calculate pair potential phi(r) and its derivative dphi(r)
!
!-------------------------------------------------------------------------------
recursive subroutine calc_phi_dphi(r,phi,dphi)
implicit none

!-- Transferred variables
real(c_double), intent(in)  :: r
real(c_double), intent(out) :: phi,dphi

!-- Local variables
real(c_double) rsq,sor,sor6,sor12

rsq  = r*r             !  r^2
sor  = lj_sigma/r      !  (sig/r)
sor6 = sor*sor*sor     !
sor6 = sor6*sor6       !  (sig/r)^6
sor12= sor6*sor6       !  (sig/r)^12
if (r .gt. model_cutoff) then
   ! Argument exceeds cutoff radius
   phi    = 0.0_cd
   dphi   = 0.0_cd
else
   phi  = 4.0_cd*lj_epsilon*(sor12-sor6) + lj_a*rsq + lj_b*r + lj_c
   dphi = 24.0_cd*lj_epsilon*(-2.0_cd*sor12+sor6)/r  + 2.0_cd*lj_a*r + lj_b
endif

end subroutine calc_phi_dphi

!-------------------------------------------------------------------------------
!
! Compute energy and forces on particles from the positions.
!
!-------------------------------------------------------------------------------
recursive subroutine compute_energy_forces(model_compute_handle, &
  model_compute_arguments_handle, ierr) bind(c)
implicit none

!-- Transferred variables
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

!-- Local variables
real(c_double) :: Rij(dim)
real(c_double) :: r,Rsqij,phi,dphi,dEidr = 0.0_cd
integer(c_int) :: i,j,jj,numnei,comp_force,comp_enepot,comp_virial, comp_energy
integer(c_int) :: ierr2

!-- KIM variables
integer(c_int), pointer :: N
real(c_double), pointer :: energy
real(c_double), pointer :: coor(:,:)
real(c_double), pointer :: force(:,:)
real(c_double), pointer :: enepot(:)
integer(c_int), pointer :: nei1part(:)
integer(c_int), pointer :: particleSpeciesCodes(:)
integer(c_int), pointer :: particleContributing(:)
real(c_double), pointer :: virial(:)

! Unpack data from KIM object
!
ierr = 0
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_number_of_particles, n, ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_particle_species_codes, n, particlespeciescodes, &
  ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_particle_contributing, n, particlecontributing, &
  ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_coordinates, dim, n, coor, ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_partial_energy, energy, ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_partial_forces, dim, n, force, ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_partial_particle_energy, n, enepot, ierr2)
ierr = ierr + ierr2
call kim_get_argument_pointer( &
  model_compute_arguments_handle, &
  kim_compute_argument_name_partial_virial, 6, virial, ierr2)
ierr = ierr + ierr2
if (ierr /= 0) then
  call kim_log_entry(model_compute_arguments_handle, &
    kim_log_verbosity_error, "get data")
  ierr = 1
  return
endif

! Check to see if we have been asked to compute the forces, energyperpart,
! energy and virial
!
if (associated(energy)) then
  comp_energy = 1
else
  comp_energy = 0
end if
if (associated(force)) then
  comp_force = 1
else
  comp_force = 0
end if
if (associated(enepot)) then
  comp_enepot = 1
else
  comp_enepot = 0
end if
if (associated(virial)) then
  comp_virial = 1
else
  comp_virial = 0
end if

! Check to be sure that the species are correct
!
ierr = 1 ! assume an error
do i = 1,n
  if (particlespeciescodes(i).ne.speccode) then
    call kim_log_entry(model_compute_handle, &
      kim_log_verbosity_error, "Unexpected species code detected")
    ierr = 1
    return
  endif
enddo
ierr = 0 ! everything is ok

! Initialize potential energies, forces, virial term
!
if (comp_enepot.eq.1) enepot = 0.0_cd
if (comp_energy.eq.1) energy = 0.0_cd
if (comp_force.eq.1)  force  = 0.0_cd
if (comp_virial.eq.1) virial = 0.0_cd

!
!  Compute energy and forces
!

!  Loop over particles and compute energy and forces
!
do i = 1, n
  if (particlecontributing(i) == 1) then
    ! Set up neighbor list for next particle
    call kim_get_neighbor_list( &
      model_compute_arguments_handle, 1, i, numnei, nei1part, ierr)
    if (ierr /= 0) then
      ! some sort of problem, exit
      call kim_log_entry(&
        model_compute_arguments_handle, kim_log_verbosity_error, &
        "GetNeighborList failed")
      ierr = 1
      return
    endif

    ! Loop over the neighbors of particle i
    !
    do jj = 1, numnei

      j = nei1part(jj)                           ! get neighbor ID

      ! compute relative position vector
      !
      rij(:) = coor(:,j) - coor(:,i)          ! distance vector between i j

      ! compute energy and forces
      !
      rsqij = dot_product(rij,rij)               ! compute square distance
      if ( rsqij .lt. model_cutsq ) then         ! particles are interacting?

        r = sqrt(rsqij)                         ! compute distance
        if (comp_force.eq.1.or.comp_virial.eq.1) then
          call calc_phi_dphi(r,phi,dphi)       ! compute pair potential
          !   and it derivative
          deidr = 0.5_cd*dphi
        else
          call calc_phi(r,phi)                 ! compute just pair potential
        endif

        ! contribution to energy
        !
        if (comp_enepot.eq.1) then
          enepot(i) = enepot(i) + 0.5_cd*phi   ! accumulate energy
        endif
        if (comp_energy.eq.1) then
          energy = energy + 0.5_cd*phi
        endif

        ! contribution to virial tensor, virial(i,j)=r(i)*r(j)*(dV/dr)/r
        !
        if (comp_virial.eq.1) then
          virial(1) = virial(1) + rij(1)*rij(1)*deidr/r
          virial(2) = virial(2) + rij(2)*rij(2)*deidr/r
          virial(3) = virial(3) + rij(3)*rij(3)*deidr/r
          virial(4) = virial(4) + rij(2)*rij(3)*deidr/r
          virial(5) = virial(5) + rij(1)*rij(3)*deidr/r
          virial(6) = virial(6) + rij(1)*rij(2)*deidr/r
        endif

        ! contribution to forces
        !
        if (comp_force.eq.1) then
          force(:,i) = force(:,i) + deidr*rij/r ! accumulate force on i
          force(:,j) = force(:,j) - deidr*rij/r ! accumulate force on j
        endif

      endif

    enddo  ! loop on jj

  endif  ! if particleContributing

enddo  ! do i

! Everything is great
!
ierr = 0
return

end subroutine compute_energy_forces

!-------------------------------------------------------------------------------
!
! Model destroy routine (REQUIRED)
!
!-------------------------------------------------------------------------------
recursive subroutine model_destroy_func(model_destroy_handle, ierr) bind(c)
  use, intrinsic :: iso_c_binding
  implicit none

  !-- Transferred variables
  type(kim_model_destroy_handle_type), intent(inout) :: model_destroy_handle
  integer(c_int), intent(out) :: ierr

  type(buffer_type), pointer :: buf; type(c_ptr) :: pbuf

  call kim_get_model_buffer_pointer(model_destroy_handle, pbuf)
  call c_f_pointer(pbuf, buf)
  call kim_log_entry(model_destroy_handle, &
    kim_log_verbosity_error, "deallocating model buffer")
  deallocate(buf)
  ierr = 0  ! everything is good
end subroutine model_destroy_func

!-------------------------------------------------------------------------------
!
! Model compute arguments create routine (REQUIRED)
!
!-------------------------------------------------------------------------------
recursive subroutine model_compute_arguments_create(model_compute_handle, &
  model_compute_arguments_create_handle, ierr) bind(c)
  use, intrinsic :: iso_c_binding
  implicit none

  !-- Transferred variables
  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

  integer(c_int) :: ierr2

  ! avoid unused dummy argument warnings
  if (model_compute_handle .eq. kim_model_compute_null_handle) continue

  ierr = 0
  ierr2 = 0

  ! register arguments
  call kim_set_argument_support_status( &
    model_compute_arguments_create_handle, &
    kim_compute_argument_name_partial_energy, &
    kim_support_status_optional, ierr2)
  ierr = ierr + ierr2
  call kim_set_argument_support_status( &
    model_compute_arguments_create_handle, &
    kim_compute_argument_name_partial_forces, &
    kim_support_status_optional, ierr2)
  ierr = ierr + ierr2
  call kim_set_argument_support_status( &
    model_compute_arguments_create_handle, &
    kim_compute_argument_name_partial_particle_energy, &
    kim_support_status_optional, ierr2)
  ierr = ierr + ierr2
  call kim_set_argument_support_status( &
    model_compute_arguments_create_handle, &
    kim_compute_argument_name_partial_virial, &
    kim_support_status_optional, ierr2)
  ierr = ierr + ierr2

  ! register call backs
  ! NONE

  if (ierr /= 0) then
    ierr = 1
    call kim_log_entry( &
      model_compute_arguments_create_handle, kim_log_verbosity_error, &
      "Unable to successfully create compute_arguments object")
  endif

  ierr = 0
  return
end subroutine model_compute_arguments_create

!-------------------------------------------------------------------------------
!
! Model compute arguments destroy routine (REQUIRED)
!
!-------------------------------------------------------------------------------
recursive subroutine model_compute_arguments_destroy(model_compute_handle, &
  model_compute_arguments_destroy_handle, ierr) bind(c)
  use, intrinsic :: iso_c_binding
  implicit none

  !-- Transferred variables
  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

  ! avoid unused dummy argument warnings
  if (model_compute_handle .eq. kim_model_compute_null_handle) continue
  if (model_compute_arguments_destroy_handle .eq. &
    kim_model_compute_arguments_destroy_null_handle) continue

  ierr = 0
  return
end subroutine model_compute_arguments_destroy

end module ex_model_ar_p_mlj_f03

!-------------------------------------------------------------------------------
!
! Model create routine (REQUIRED)
!
!-------------------------------------------------------------------------------
recursive subroutine model_create_routine(model_create_handle, &
  requested_length_unit, requested_energy_unit, requested_charge_unit, &
  requested_temperature_unit, requested_time_unit, ierr) bind(c)
use, intrinsic :: iso_c_binding
use ex_model_ar_p_mlj_f03
use kim_model_headers_module
implicit none

!-- Transferred variables
type(kim_model_create_handle_type), intent(inout) :: model_create_handle
type(kim_length_unit_type), intent(in), value :: requested_length_unit
type(kim_energy_unit_type), intent(in), value :: requested_energy_unit
type(kim_charge_unit_type), intent(in), value :: requested_charge_unit
type(kim_temperature_unit_type), intent(in), value :: requested_temperature_unit
type(kim_time_unit_type), intent(in), value :: requested_time_unit
integer(c_int), intent(out) :: ierr

!-- KIM variables
integer(c_int) :: ierr2
type(buffer_type), pointer :: buf

ierr = 0
ierr2 = 0

! avoid unsed dummy argument warnings
if (requested_length_unit .eq. kim_length_unit_unused) continue
if (requested_energy_unit .eq. kim_energy_unit_unused) continue
if (requested_charge_unit .eq. kim_charge_unit_unused) continue
if (requested_temperature_unit .eq. kim_temperature_unit_unused) continue
if (requested_time_unit .eq. kim_time_unit_unused) continue

! set units
call kim_set_units(model_create_handle, &
  kim_length_unit_a, &
  kim_energy_unit_ev, &
  kim_charge_unit_unused, &
  kim_temperature_unit_unused, &
  kim_time_unit_unused, &
  ierr2)
ierr = ierr + ierr2

! register species
call kim_set_species_code(model_create_handle, &
  kim_species_name_ar, speccode, ierr2)
ierr = ierr + ierr2

! register numbering
call kim_set_model_numbering(model_create_handle, &
  kim_numbering_one_based, ierr2);
ierr = ierr + ierr2

! register function pointers
call kim_set_routine_pointer(model_create_handle, &
  kim_model_routine_name_compute, kim_language_name_fortran, &
  1, c_funloc(compute_energy_forces), ierr2)
ierr = ierr + ierr2
call kim_set_routine_pointer( &
  model_create_handle, kim_model_routine_name_compute_arguments_create, &
  kim_language_name_fortran, 1, c_funloc(model_compute_arguments_create), ierr2)
ierr = ierr + ierr2
call kim_set_routine_pointer( &
  model_create_handle, kim_model_routine_name_compute_arguments_destroy, &
  kim_language_name_fortran, 1, c_funloc(model_compute_arguments_destroy), &
  ierr2)
ierr = ierr + ierr2
call kim_set_routine_pointer(model_create_handle, &
  kim_model_routine_name_destroy, kim_language_name_fortran, &
  1, c_funloc(model_destroy_func), ierr2)
ierr = ierr + ierr2

! allocate buffer
allocate( buf )

! store model buffer in KIM object
call kim_set_model_buffer_pointer(model_create_handle, &
  c_loc(buf))

! set buffer values
buf%influence_distance = model_cutoff
buf%cutoff = model_cutoff
buf%model_will_not_request_neighbors_of_noncontributing_particles = 1

! register influence distance
call kim_set_influence_distance_pointer( &
  model_create_handle, buf%influence_distance)

! register cutoff
call kim_set_neighbor_list_pointers(model_create_handle, &
  1, buf%cutoff, &
  buf%model_will_not_request_neighbors_of_noncontributing_particles)

if (ierr /= 0) then
  ierr = 1
  deallocate( buf )
  call kim_log_entry(model_create_handle, &
    kim_log_verbosity_error, "Unable to successfully initialize model")
endif

ierr = 0
return

end subroutine model_create_routine