! ! 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 ! ! ! AUTHOR: Sung-Yup Kim ! ! Updated to KIM APIv2 by Daniel S. Karls 30-JUN-2018 ! !**************************************************************************** !** !** MODULE iron_pair_potential !** !** Reference: J. R. Morris, R. S. Aga, V. Levashov and T. Egami, !** "Many-body effects in bcc metals: An embedded atom model !** extension of the modified Johnson pair potential for iron" !** Phys. Rev. B 77, 174201 (2008). !** !** Language: Fortran 2003 !** !** Release: This file is part of the kim-api.git repository. !** !**************************************************************************** module iron_pair_potential use, intrinsic :: iso_c_binding use kim_model_headers_module implicit none save private public Compute_Energy_Forces, & destroy, & compute_arguments_create, & 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 = 3.44_cd 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 :: a0 = -0.2002108_cd real(c_double), parameter :: a1 = -0.5047747_cd real(c_double), parameter :: a2 = 1.372738_cd real(c_double), parameter :: a3 = -15.09618_cd real(c_double), parameter :: a4 = -12.90021_cd real(c_double), parameter :: b0 = -1.581570_cd real(c_double), parameter :: b1 = 0.477871_cd real(c_double), parameter :: b2 = -0.639230_cd real(c_double), parameter :: c0 = -0.1469636_cd real(c_double), parameter :: c1 = 0.4521426_cd real(c_double), parameter :: c2 = 0.2221241_cd real(c_double), parameter :: c3 = 1.725326_cd real(c_double), parameter :: c4 = -12.91063_cd real(c_double), parameter :: c5 = 14.67111_cd real(c_double), parameter :: aa0 = 8752.934_cd real(c_double), parameter :: B = 4.572488_cd type, bind(c) :: buffer_type real(c_double) :: influence_distance real(c_double) :: cutoff(1) real(c_double) :: cutsq(1) integer(c_int) :: & model_will_not_request_neighbors_of_noncontributing_particles(1) end type buffer_type contains !------------------------------------------------------------------------------- ! ! Calculate pair potential phi(r) ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe recursive subroutine calc_phi(r,phi) implicit none !-- Transferred variables real(c_double), intent(in) :: r real(c_double), intent(out) :: phi if (r < 1.90_cd) then phi = aa0*exp(-B*r) else if ( r < 2.40_cd) then phi = a0 + a1*(r-2.4_cd) + a2*(r-2.4_cd)**2 + a3*(r-2.4_cd)**3 + a4*(r-2.4_cd)**4 else if ( r < 3.00_cd) then phi = b2*(r-3.115829_cd)**3 + b1*r + b0 else if ( r < 3.44_cd) then phi = c0 + c1*(r-3.0_cd) + c2*(r-3.0_cd)**2 + c3*(r-3.0_cd)**3 + & c4*(r-3.0_cd)**4 + c5*(r-3.0_cd)**5 else phi = 0.0_cd endif return end subroutine calc_phi !------------------------------------------------------------------------------- ! ! Calculate pair potential phi(r) and its derivative dphi(r) ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe 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 if (r < 1.90_cd) then phi = aa0*exp(-B*r) dphi = -B*aa0*exp(-B*r) else if ( r < 2.40_cd) then Phi = a0 + a1*(r-2.4) + a2*(r-2.4_cd)**2 + a3*(r-2.4_cd)**3 + a4*(r-2.4_cd)**4 dphi = a1 + 2.0_cd*a2*(r-2.4) + 3.0_cd*a3*(r-2.4_cd)**2 + 4.0_cd*a4*(r-2.4_cd)**3 else if ( r < 3.00_cd) then phi = b2*(r-3.115829_cd)**3 + b1*r + b0 dphi = 3.0_cd*b2*(r-3.115829_cd)**2 + b1 else if ( r < 3.44_cd) then phi = c0 + c1*(r-3.0) + c2*(r-3.0_cd)**2 + c3*(r-3.0_cd)**3 + & c4*(r-3.0_cd)**4 + c5*(r-3.0_cd)**5 dphi = c1 + 2.0_cd*c2*(r-3.0_cd) + 3.0_cd*c3*(r-3.0_cd)**2 + & 4.0_cd*c4*(r-3.0_cd)**3 + 5.0_cd*c5*(r-3.0_cd)**4 else phi = 0.0_cd dphi = 0.0_cd endif return end subroutine calc_phi_dphi !------------------------------------------------------------------------------- ! ! Compute energy and forces on atoms from the positions. ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe 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_energy,comp_force,comp_particleEnergy, & comp_virial 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 :: particleEnergy(:) integer(c_int), pointer :: nei1part(:) integer(c_int), pointer :: particleSpeciesCodes(:) integer(c_int), pointer :: particleContributing(:) real(c_double), pointer :: virial(:) ! Avoid unused argument warning if (model_compute_handle .eq. KIM_MODEL_COMPUTE_NULL_HANDLE) continue ! 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, particleEnergy, 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, & "Failed to retrieve data from KIM API compute-arguments object") 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(particleEnergy)) then comp_particleEnergy = 1 else comp_particleEnergy = 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_arguments_handle, & KIM_LOG_VERBOSITY_ERROR, "Unexpected species code detected") return endif enddo ierr = 0 ! everything is ok ! Initialize potential energies, forces, virial term, and electron density ! ! Note: that the variable `particleEnergy' does not need to be initialized ! because it's initial value is set during the embedding energy ! calculation. 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).eq.1) then ! Get neighbor list of current atom call kim_get_neighbor_list( & model_compute_arguments_handle, 1, i, numnei, nei1part, ierr) if (ierr /= 0) then call kim_log_entry(model_compute_arguments_handle, & KIM_LOG_VERBOSITY_ERROR, "GetNeighborList failed") ierr = 1 return endif ! Loop over the neighbors of atom i ! do jj = 1, numnei j = nei1part(jj) ! get neighbor ID if ( .not.( (particleContributing(j).eq.1) .and. & j.lt.i) ) then ! effective half list ! 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 if (particleContributing(j).eq.1) then dEidr = dphi else dEidr = 0.5_cd*dphi endif else call calc_phi(r,phi) ! compute just pair potential endif ! contribution to energy ! if (comp_particleEnergy.eq.1) then particleEnergy(i) = particleEnergy(i) + 0.5_cd*phi if (particleContributing(j).eq.1) then particleEnergy(j) = particleEnergy(j) + 0.5_cd*phi endif endif if (comp_energy.eq.1) then if (particleContributing(j).eq.1) then energy = energy + phi ! add v to total energy else energy = energy + 0.5_cd*phi ! add half v to total energy endif 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 atom i force(:,j) = force(:,j) - dEidr*Rij/r ! accumulate force on atom j endif endif ! Check on cutoff endif ! Effective half-list enddo ! Loop over neighbors of atom i endif ! Check on whether loop is contributing enddo ! infinite do loop (terminated by exit statements above) ! Everything is great ! ierr = 0 return end subroutine Compute_Energy_Forces !------------------------------------------------------------------------------- ! ! Model destroy routine ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe recursive subroutine destroy(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_INFORMATION, & "deallocating model buffer") deallocate(buf) ierr = 0 ! everything is good return end subroutine destroy !------------------------------------------------------------------------------- ! ! Model compute arguments create routine (REQUIRED) ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe recursive subroutine compute_arguments_create(model_compute_handle, & model_compute_arguments_create_handle, ierr) bind(c) use, intrinsic :: iso_c_binding use kim_model_compute_arguments_create_module 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 argument warning 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 (ProcessDEDrTerm, ProcessD2EDr2Term ! 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 return end subroutine compute_arguments_create !------------------------------------------------------------------------------- ! ! Model compute arguments destroy routine (REQUIRED) ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe recursive subroutine 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 compute_arguments_destroy end module iron_pair_potential !------------------------------------------------------------------------------- ! ! Model initialization routine (REQUIRED) ! !------------------------------------------------------------------------------- ! The "recursive" keyword is added below make this routine thread safe recursive subroutine create(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 iron_pair_potential 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) :: requested_length_unit type(kim_energy_unit_type), intent(in) :: requested_energy_unit type(kim_charge_unit_type), intent(in) :: requested_charge_unit type(kim_temperature_unit_type), intent(in) :: requested_temperature_unit type(kim_time_unit_type), intent(in) :: requested_time_unit integer(c_int), intent(out) :: ierr !-- KIM variables integer(c_int) :: ierr2 type(buffer_type), pointer :: buf ierr = 0 ierr2 = 0 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_FE, 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(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(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(destroy), 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(1) = model_cutoff buf%model_will_not_request_neighbors_of_noncontributing_particles(1) = 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 call kim_log_entry(model_create_handle, KIM_LOG_VERBOSITY_ERROR, & "Unable to successfully initialize model") endif return end subroutine create