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chuckv |
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module eam_module |
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use definitions, ONLY : DP,ndim,machdep_lnblnk |
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use parameter |
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use simulation |
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use second_deriv |
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use status, ONLY: error,info |
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use force_utilities, ONLY : wrap,check,save_nlist |
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#ifdef MPI |
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use mpi_module |
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use mpi_constants, ONLY: mpi_wtime |
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#endif |
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!! standard eam stuff |
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integer :: n_eam_atypes |
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integer, allocatable, dimension(:) :: eam_atype |
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real( kind = DP ), allocatable, dimension(:) :: eam_dr |
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integer, allocatable, dimension(:) :: eam_nr |
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integer, allocatable, dimension(:) :: eam_nrho |
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real( kind = DP ), allocatable, dimension(:) :: eam_lattice |
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real( kind = DP ), allocatable, dimension(:) :: eam_drho |
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integer , allocatable, dimension(:) :: eam_atype_map |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_rvals |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_rhovals |
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real( kind = DP ), allocatable, dimension(:) :: eam_rcut |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_F_rho_pp |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_Z_r_pp |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_rho_r_pp |
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real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r_pp |
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real( kind = DP ), private :: time0,time1,time2,time3 |
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integer, private :: eam_err |
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private :: mass_weight |
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private :: allocate_eam_atype,allocate_eam_module,deallocate_eam_module |
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private :: read_eam_pot, get_eam_sizes |
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contains |
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subroutine allocate_eam_atype(n_size_atype) |
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integer, intent(in) :: n_size_atype |
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allocate(eam_atype(n_size_atype)) |
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allocate(eam_drho(n_size_atype)) |
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allocate(eam_dr(n_size_atype)) |
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allocate(eam_nr(n_size_atype)) |
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allocate(eam_nrho(n_size_atype)) |
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allocate(eam_lattice(n_size_atype)) |
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allocate(eam_rcut(n_size_atype)) |
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end subroutine allocate_eam_atype |
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subroutine allocate_eam_module(n_size_atype,n_eam_points) |
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integer, intent(in) :: n_eam_points |
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integer, intent(in) :: n_size_atype |
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allocate(eam_rvals(n_eam_points,n_size_atype)) |
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allocate(eam_rhovals(n_eam_points,n_size_atype)) |
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allocate(eam_F_rho(n_eam_points,n_size_atype)) |
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allocate(eam_Z_r(n_eam_points,n_size_atype)) |
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allocate(eam_rho_r(n_eam_points,n_size_atype)) |
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allocate(eam_phi_r(n_eam_points,n_size_atype)) |
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allocate(eam_F_rho_pp(n_eam_points,n_size_atype)) |
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allocate(eam_Z_r_pp(n_eam_points,n_size_atype)) |
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allocate(eam_rho_r_pp(n_eam_points,n_size_atype)) |
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allocate(eam_phi_r_pp(n_eam_points,n_size_atype)) |
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end subroutine allocate_eam_module |
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subroutine deallocate_eam_module() |
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deallocate(eam_atype) |
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deallocate(eam_drho) |
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deallocate(eam_dr) |
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deallocate(eam_nr) |
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deallocate(eam_nrho) |
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deallocate(eam_lattice) |
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deallocate(eam_atype_map) |
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deallocate(eam_rvals) |
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deallocate(eam_rhovals) |
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deallocate(eam_rcut) |
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deallocate(eam_Z_r) |
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deallocate(eam_rho_r) |
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deallocate(eam_phi_r) |
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deallocate(eam_F_rho_pp) |
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deallocate(eam_Z_r_pp) |
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deallocate(eam_rho_r_pp) |
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deallocate(eam_phi_r_pp) |
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end subroutine deallocate_eam_module |
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subroutine calc_eam_dens(update_nlist) |
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! include 'headers/sizes.h' |
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real( kind = DP ) :: ptmp, rho_i_at_j,rho_j_at_i |
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real(kind=16) :: ptmp1, ptmp2 |
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real(kind=16) :: this_rho, rho_total |
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integer :: i, j, atype1, atype2, nlist, jbeg, jend, jnab |
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integer :: tag_i,tag_j |
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real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
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real( kind = DP ) :: r, drho, d2rho |
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logical, intent(inout) :: update_nlist |
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integer :: j_start |
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#ifndef MPI |
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integer :: nrow |
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integer :: ncol |
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nrow = natoms - 1 |
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ncol = natoms |
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#endif |
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this_rho = 0.0E0_DP |
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rho_total = 0.0E0_DP |
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#ifdef MPI |
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!Initialize timing info for MPI |
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time0 = 0.0E0_DP |
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time0 = mpi_wtime() |
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rho_row = 0.0E0_DP |
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rho_col = 0.0E0_DP |
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! e_row = 0.0E0_DP |
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! e_col = 0.0E0_DP |
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! Initialize start of j index |
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j_start = 1 |
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!distribute positions to row and col members |
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time1 = mpi_wtime() |
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call gather(q,q_row,plan_row3,eam_err) |
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if (eam_err /= 0) then |
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call error("calc_eam_dens()","MPI gather q_row failure") |
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end if |
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call gather(q,q_col,plan_col3,eam_err) |
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if (eam_err /= 0) then |
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call error("calc_eam_dens()","MPI gather q_col failure") |
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end if |
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time2 = mpi_wtime() |
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comm_time = comm_time + time2 - time1 |
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#else |
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call cpu_time(time0) |
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rho = 0.0E0_DP |
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#endif |
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! call mpi_barrier(mpi_comm_world,mpi_err) |
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if (update_nlist) then |
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
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call save_nlist() |
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nlist = 0 |
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do i = 1, nrow ! For normal nrow = natoms - 1 |
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point(i) = nlist + 1 |
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#ifdef MPI |
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tag_i = tag_row(i) |
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rxi = q_row(1,i) |
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ryi = q_row(2,i) |
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rzi = q_row(3,i) |
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#else |
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j_start = i + 1 |
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rxi = q(1,i) |
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ryi = q(2,i) |
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rzi = q(3,i) |
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#endif |
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! call mpi_barrier(mpi_comm_world,mpi_err) |
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inner: do j = j_start, ncol !For normal j_start is i + 1 |
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!For MPI j_start is 1 |
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!For normal ncol = 1 |
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#ifdef MPI |
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! call mpi_barrier(mpi_comm_world,mpi_err) |
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tag_j = tag_col(j) |
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if (newtons_thrd) then |
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if (tag_i <= tag_j) then |
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if (mod(tag_i + tag_j,2) == 0) cycle inner |
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else |
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if (mod(tag_i + tag_j,2) == 1) cycle inner |
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endif |
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endif |
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rxij = wrap(rxi - q_col(1,j), 1) |
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ryij = wrap(ryi - q_col(2,j), 2) |
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rzij = wrap(rzi - q_col(3,j), 3) |
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#else |
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rxij = wrap(rxi - q(1,j), 1) |
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ryij = wrap(ryi - q(2,j), 2) |
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rzij = wrap(rzi - q(3,j), 3) |
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#endif |
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rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
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!!$!_________________________remove me____________________________ |
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!!$ r = dsqrt(rijsq) |
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!!$#ifdef MPI |
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!!$ if (tag_i == 1) then |
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!!$ if (node == 0) then |
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!!$ write(unit=*,fmt="(2i4,3es30.16)") tag_i,tag_j,rxij,ryij,rzij |
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!!$ endif |
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!!$ else if (tag_j == 1) then |
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!!$ if (node == 0) then |
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!!$ write(unit=*,fmt="(2i4,3es30.16)") tag_j,tag_i,& |
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!!$ rxij,ryij,rzij |
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!!$ endif |
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!!$ endif |
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!!$#else |
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!!$ if (i == 1) then |
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!!$ write(unit=*,fmt="(2i4,3es30.16)") i,j, & |
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!!$ rxij,ryij,rzij |
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!!$ endif |
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!!$ |
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!!$ |
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!!$#endif |
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!!$ |
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!!$!----------------------end remove me |
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#ifdef MPI |
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if (rijsq <= rlstsq .AND. & |
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tag_j /= tag_i) then |
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#else |
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if (rijsq < rlstsq) then |
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#endif |
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nlist = nlist + 1 |
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list(nlist) = j |
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if (rijsq <= rcutsq) then |
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r = dsqrt(rijsq) |
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! find identities for i |
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#ifdef MPI |
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atype1 = ident_row(i) |
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#else |
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atype1 = ident(i) |
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#endif |
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! find rho for atype1 - i |
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call calc_eam_rho(r, rho_i_at_j, drho, d2rho, atype1) |
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! density at site j depends on type of atom at site i |
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#ifdef MPI |
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rho_col(j) = rho_col(j) + rho_i_at_j |
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ptmp1 = rho_i_at_j |
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#else |
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rho(j) = rho(j) + rho_i_at_j |
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ptmp1 = rho_i_at_j |
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#endif |
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! find identities for j |
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#ifdef MPI |
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atype2 = ident_col(j) |
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#else |
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atype2 = ident(j) |
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#endif |
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! find rho for atype2 - j |
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call calc_eam_rho(r, rho_j_at_i, drho, d2rho, atype2) |
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! density at site i depends on type of atom at site j |
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#ifdef MPI |
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rho_row(i) = rho_row(i) + rho_j_at_i |
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ptmp2 = rho_j_at_i |
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#else |
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rho(i) = rho(i) + rho_j_at_i |
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ptmp2 = rho_j_at_i |
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#endif |
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!!$#ifdef MPI |
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!!$ if (tag_i == 1) then |
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!!$ if (node == 0) then |
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!!$ write(unit=*,fmt="(2i4,4es30.16)") tag_i,tag_j,r,rijsq,& |
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!!$ rho_i_at_j,rho_j_at_i |
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!!$ this_rho = this_rho + rho_j_at_i |
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!!$ endif |
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!!$ else if (tag_j == 1) then |
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!!$ if (node == 0) then |
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!!$ write(unit=*,fmt="(2i4,4es30.16)") tag_j,tag_i,r,rijsq,& |
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!!$ rho_i_at_j,rho_j_at_i |
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!!$ this_rho = this_rho + rho_i_at_j |
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!!$ endif |
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!!$ endif |
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!!$#else |
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!!$ if (i == 1) then |
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!!$ write(unit=*,fmt="(2i4,4es30.16)") i,j,r,rijsq, & |
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!!$ rho_i_at_j, rho_j_at_i |
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!!$ this_rho = this_rho + rho_j_at_i |
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!!$ endif |
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!!$ |
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!!$ |
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!!$#endif |
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endif |
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endif |
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enddo inner |
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end do |
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#ifdef MPI |
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point(nrow+1) = nlist + 1 |
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#else |
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point(natoms) = nlist + 1 |
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#endif |
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else |
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! use the list to find the neighbors |
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do i = 1, nrow !nrow for non-MPI is just natoms |
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JBEG = POINT(I) |
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JEND = POINT(I+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg <= jend) then |
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#ifdef MPI |
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rxi = q_row(1,i) |
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ryi = q_row(2,i) |
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rzi = q_row(3,i) |
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#else |
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rxi = q(1,i) |
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ryi = q(2,i) |
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rzi = q(3,i) |
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#endif |
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do jnab = jbeg, jend |
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|
|
j = list(jnab) |
| 365 |
|
|
#ifdef MPI |
| 366 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 367 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 368 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 369 |
|
|
#else |
| 370 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 371 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 372 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 373 |
|
|
#endif |
| 374 |
|
|
|
| 375 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 376 |
|
|
|
| 377 |
|
|
if (rijsq < rcutsq) then |
| 378 |
|
|
|
| 379 |
|
|
r = dsqrt(rijsq) |
| 380 |
|
|
|
| 381 |
|
|
! Find identities for i and j |
| 382 |
|
|
#ifdef MPI |
| 383 |
|
|
atype1 = ident_row(i) |
| 384 |
|
|
atype2 = ident_col(j) |
| 385 |
|
|
#else |
| 386 |
|
|
atype1 = ident(i) |
| 387 |
|
|
atype2 = ident(j) |
| 388 |
|
|
#endif |
| 389 |
|
|
|
| 390 |
|
|
call calc_eam_rho(r, ptmp, drho, d2rho, atype1) |
| 391 |
|
|
|
| 392 |
|
|
! density at site j depends on type of atom at site i |
| 393 |
|
|
#ifdef MPI |
| 394 |
|
|
rho_col(j) = rho_col(j) + ptmp |
| 395 |
|
|
#else |
| 396 |
|
|
rho(j) = rho(j) + ptmp |
| 397 |
|
|
#endif |
| 398 |
|
|
|
| 399 |
|
|
call calc_eam_rho(r, ptmp, drho, d2rho, atype2) |
| 400 |
|
|
|
| 401 |
|
|
! density at site i depends on type of atom at site j |
| 402 |
|
|
#ifdef MPI |
| 403 |
|
|
rho_row(i) = rho_row(i) + ptmp |
| 404 |
|
|
#else |
| 405 |
|
|
rho(i) = rho(i) + ptmp |
| 406 |
|
|
#endif |
| 407 |
|
|
endif |
| 408 |
|
|
enddo |
| 409 |
|
|
endif |
| 410 |
|
|
enddo |
| 411 |
|
|
endif |
| 412 |
|
|
|
| 413 |
|
|
#ifdef MPI |
| 414 |
|
|
|
| 415 |
|
|
!! communicate densities |
| 416 |
|
|
time1 = mpi_wtime() |
| 417 |
|
|
call mpi_barrier(mpi_comm_world,mpi_err) |
| 418 |
|
|
! write(*,*) "This rho", this_rho |
| 419 |
|
|
! call mpi_allreduce(this_rho, rho_total,1,mpi_double_precision, & |
| 420 |
|
|
! mpi_sum,mpi_comm_world,mpi_err) |
| 421 |
|
|
! if (node == 0) then |
| 422 |
|
|
! write(*,'(a27,es30.16)') "Rho total for particle 1", rho_total |
| 423 |
|
|
! endif |
| 424 |
|
|
call mpi_barrier(mpi_comm_world,mpi_err) |
| 425 |
|
|
call scatter(rho_row,rho,plan_row,eam_err) |
| 426 |
|
|
if (eam_err /= 0) then |
| 427 |
|
|
call error("calc_eam_dens()","MPI scatter rho_row failure") |
| 428 |
|
|
endif |
| 429 |
|
|
! if (node == 0 ) then |
| 430 |
|
|
! write(*,*) "Rho before col comm: ", rho(1) |
| 431 |
|
|
! endif |
| 432 |
|
|
|
| 433 |
|
|
if (newtons_thrd) then |
| 434 |
|
|
call scatter(rho_col,rho_tmp,plan_col,eam_err) |
| 435 |
|
|
if (eam_err /= 0) then |
| 436 |
|
|
call error("calc_eam_dens()","MPI scatter rho_col failure") |
| 437 |
|
|
endif |
| 438 |
|
|
! if (node == 0 ) then |
| 439 |
|
|
! write(*,*) "Rho tmp col: ", rho_tmp(1) |
| 440 |
|
|
! endif |
| 441 |
|
|
do i = 1, nlocal |
| 442 |
|
|
rho(i) = rho(i) + rho_tmp(i) |
| 443 |
|
|
end do |
| 444 |
|
|
! if (node == 0 ) then |
| 445 |
|
|
! write(*,*) "Rho after col comm: ", rho(1) |
| 446 |
|
|
! endif |
| 447 |
|
|
endif |
| 448 |
|
|
time2 = mpi_wtime() |
| 449 |
|
|
comm_time = comm_time + time2 - time1 |
| 450 |
|
|
#else |
| 451 |
|
|
! write(*,*) this_rho |
| 452 |
|
|
#endif |
| 453 |
|
|
|
| 454 |
|
|
return |
| 455 |
|
|
end subroutine calc_eam_dens |
| 456 |
|
|
|
| 457 |
|
|
subroutine calc_eam_forces(nmflag,pot) |
| 458 |
|
|
|
| 459 |
|
|
|
| 460 |
|
|
! include 'headers/sizes.h' |
| 461 |
|
|
! include 'headers/fileio.h' |
| 462 |
|
|
|
| 463 |
|
|
#ifdef MPI |
| 464 |
|
|
! real( kind = DP ), dimension(nlocal) :: frho |
| 465 |
|
|
real( kind = DP ), dimension(nlocal) :: dfrhodrho |
| 466 |
|
|
real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
| 467 |
|
|
real( kind = DP ), dimension(3,ncol) :: efr |
| 468 |
|
|
#else |
| 469 |
|
|
real( kind = DP ), dimension(natoms) :: frho |
| 470 |
|
|
real( kind = DP ), dimension(natoms) :: dfrhodrho |
| 471 |
|
|
real( kind = DP ), dimension(natoms) :: d2frhodrhodrho |
| 472 |
|
|
real( kind = DP ), dimension(3,natoms) :: efr |
| 473 |
|
|
#endif |
| 474 |
|
|
|
| 475 |
|
|
|
| 476 |
|
|
real( kind = DP ), intent(out), optional :: pot |
| 477 |
|
|
real( kind = DP ) :: vptmp, dudr, ftmp |
| 478 |
|
|
real( kind = DP ) :: u, u1, u2, phab, rci, rcj |
| 479 |
|
|
real( kind = DP ) :: rha, drha, d2rha, pha, dpha, d2pha |
| 480 |
|
|
real( kind = DP ) :: rhb, drhb, d2rhb, phb, dphb, d2phb |
| 481 |
|
|
real( kind = DP ) :: drhoidr, drhojdr, d2rhoidrdr, d2rhojdrdr |
| 482 |
|
|
real( kind = DP ) :: dvpdr, drdx1, d2vpdrdr, d2 |
| 483 |
|
|
real( kind = DP ) :: kt1, kt2, kt3, ktmp |
| 484 |
|
|
|
| 485 |
|
|
real( kind = DP ) :: col_pot_total |
| 486 |
|
|
|
| 487 |
|
|
integer :: i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
| 488 |
|
|
integer :: jbeg, jend, jnab |
| 489 |
|
|
real( kind = DP ) :: rxij, ryij, rzij, rxi, ryi, rzi, rijsq, r |
| 490 |
|
|
|
| 491 |
|
|
integer :: nlist |
| 492 |
|
|
logical, intent(in) :: nmflag |
| 493 |
|
|
logical :: do_pot |
| 494 |
|
|
|
| 495 |
|
|
! MPI variables and arrays. |
| 496 |
|
|
#ifdef MPI |
| 497 |
|
|
real( kind = DP ), dimension(nrow) :: frho_row |
| 498 |
|
|
real( kind = DP ), dimension(ncol) :: frho_col |
| 499 |
|
|
real( kind = DP ), dimension(nrow) :: dfrhodrho_row |
| 500 |
|
|
real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
| 501 |
|
|
real( kind = DP ), dimension(ncol) :: dfrhodrho_col |
| 502 |
|
|
real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
| 503 |
|
|
|
| 504 |
|
|
real( kind = DP ) :: pot_local, pot_phi_row, pot_Frho, pot_phi, pot_row |
| 505 |
|
|
! real( kind = DP ) :: pot1, pot2 |
| 506 |
|
|
! normal variables |
| 507 |
|
|
#else |
| 508 |
|
|
integer :: nrow |
| 509 |
|
|
integer :: ncol |
| 510 |
|
|
|
| 511 |
|
|
nrow = natoms - 1 |
| 512 |
|
|
ncol = natoms |
| 513 |
|
|
#endif |
| 514 |
|
|
|
| 515 |
|
|
|
| 516 |
|
|
|
| 517 |
|
|
! figure out if we should do pot. |
| 518 |
|
|
do_pot = .false. |
| 519 |
|
|
if (present(pot)) do_pot = .true. |
| 520 |
|
|
|
| 521 |
|
|
if (do_pot) pot = 0.0E0_DP |
| 522 |
|
|
|
| 523 |
|
|
#ifndef MPI |
| 524 |
|
|
f = 0.0E0_DP |
| 525 |
|
|
e = 0.0E0_DP |
| 526 |
|
|
#else |
| 527 |
|
|
|
| 528 |
|
|
f_row = 0.0E0_DP |
| 529 |
|
|
f_col = 0.0E0_DP |
| 530 |
|
|
|
| 531 |
|
|
pot_phi_row = 0.0E0_DP |
| 532 |
|
|
pot_phi = 0.0E0_DP |
| 533 |
|
|
pot_Frho = 0.0E0_DP |
| 534 |
|
|
pot_local = 0.0E0_DP |
| 535 |
|
|
pot_row = 0.0E0_DP |
| 536 |
|
|
|
| 537 |
|
|
e_row = 0.0E0_DP |
| 538 |
|
|
e_col = 0.0E0_DP |
| 539 |
|
|
e_tmp = 0.0E0_DP |
| 540 |
|
|
#endif |
| 541 |
|
|
|
| 542 |
|
|
do i = 1, nlocal |
| 543 |
|
|
atype1 = ident(i) |
| 544 |
|
|
|
| 545 |
|
|
call calc_eam_frho(rho(i), u, u1, u2, atype1) |
| 546 |
|
|
frho(i) = u |
| 547 |
|
|
dfrhodrho(i) = u1 |
| 548 |
|
|
d2frhodrhodrho(i) = u2 |
| 549 |
|
|
! pot_local = pot_local + u |
| 550 |
|
|
#ifndef MPI |
| 551 |
|
|
if (do_pot) pot = pot + u |
| 552 |
|
|
#endif |
| 553 |
|
|
enddo |
| 554 |
|
|
|
| 555 |
|
|
#ifdef MPI |
| 556 |
|
|
time1 = mpi_wtime() |
| 557 |
|
|
!! communicate f(rho) and derivatives |
| 558 |
|
|
call gather(frho,frho_row,plan_row, eam_err) |
| 559 |
|
|
if (eam_err /= 0) then |
| 560 |
|
|
call error("cal_eam_forces()","MPI gather frho_row failure") |
| 561 |
|
|
endif |
| 562 |
|
|
call gather(dfrhodrho,dfrhodrho_row,plan_row, eam_err) |
| 563 |
|
|
if (eam_err /= 0) then |
| 564 |
|
|
call error("cal_eam_forces()","MPI gather dfrhodrho_row failure") |
| 565 |
|
|
endif |
| 566 |
|
|
call gather(frho,frho_col,plan_col, eam_err) |
| 567 |
|
|
if (eam_err /= 0) then |
| 568 |
|
|
call error("cal_eam_forces()","MPI gather frho_col failure") |
| 569 |
|
|
endif |
| 570 |
|
|
call gather(dfrhodrho,dfrhodrho_col,plan_col, eam_err) |
| 571 |
|
|
if (eam_err /= 0) then |
| 572 |
|
|
call error("cal_eam_forces()","MPI gather dfrhodrho_col failure") |
| 573 |
|
|
endif |
| 574 |
|
|
|
| 575 |
|
|
if (nmflag) then |
| 576 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 577 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 578 |
|
|
endif |
| 579 |
|
|
time2 = mpi_wtime() |
| 580 |
|
|
comm_time = comm_time + time2 - time1 |
| 581 |
|
|
#endif |
| 582 |
|
|
|
| 583 |
|
|
do i = 1, nrow ! for normal nrow = natoms - 1 |
| 584 |
|
|
JBEG = POINT(i) |
| 585 |
|
|
JEND = POINT(i+1) - 1 |
| 586 |
|
|
|
| 587 |
|
|
! check thiat molecule i has neighbors |
| 588 |
|
|
if (jbeg .le. jend) then |
| 589 |
|
|
#ifdef MPI |
| 590 |
|
|
atype1 = ident_row(i) |
| 591 |
|
|
rxi = q_row(1,i) |
| 592 |
|
|
ryi = q_row(2,i) |
| 593 |
|
|
rzi = q_row(3,i) |
| 594 |
|
|
#else |
| 595 |
|
|
atype1 = ident(i) |
| 596 |
|
|
rxi = q(1,i) |
| 597 |
|
|
ryi = q(2,i) |
| 598 |
|
|
rzi = q(3,i) |
| 599 |
|
|
#endif |
| 600 |
|
|
|
| 601 |
|
|
do jnab = jbeg, jend |
| 602 |
|
|
j = list(jnab) |
| 603 |
|
|
#ifdef MPI |
| 604 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 605 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 606 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 607 |
|
|
#else |
| 608 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 609 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 610 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 611 |
|
|
#endif |
| 612 |
|
|
|
| 613 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 614 |
|
|
|
| 615 |
|
|
if (rijsq .lt. rcutsq) then |
| 616 |
|
|
|
| 617 |
|
|
r = dsqrt(rijsq) |
| 618 |
|
|
efr(1,j) = -rxij |
| 619 |
|
|
efr(2,j) = -ryij |
| 620 |
|
|
efr(3,j) = -rzij |
| 621 |
|
|
|
| 622 |
|
|
|
| 623 |
|
|
call calc_eam_rho(r, rha, drha, d2rha, atype1) |
| 624 |
|
|
call calc_eam_phi(r, pha, dpha, d2pha, atype1) |
| 625 |
|
|
rci = eam_rcut(eam_atype_map(atype1)) |
| 626 |
|
|
#ifdef MPI |
| 627 |
|
|
atype2 = ident_col(j) |
| 628 |
|
|
#else |
| 629 |
|
|
atype2 = ident(j) |
| 630 |
|
|
#endif |
| 631 |
|
|
|
| 632 |
|
|
call calc_eam_rho(r, rhb, drhb, d2rhb, atype2) |
| 633 |
|
|
call calc_eam_phi(r, phb, dphb, d2phb, atype2) |
| 634 |
|
|
rcj = eam_rcut(eam_atype_map(atype2)) |
| 635 |
|
|
|
| 636 |
|
|
phab = 0.0E0_DP |
| 637 |
|
|
dvpdr = 0.0E0_DP |
| 638 |
|
|
d2vpdrdr = 0.0E0_DP |
| 639 |
|
|
|
| 640 |
|
|
if (r.lt.rci) then |
| 641 |
|
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 642 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 643 |
|
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 644 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 645 |
|
|
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 646 |
|
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 647 |
|
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 648 |
|
|
endif |
| 649 |
|
|
|
| 650 |
|
|
|
| 651 |
|
|
if (r.lt.rcj) then |
| 652 |
|
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 653 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 654 |
|
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 655 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 656 |
|
|
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 657 |
|
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 658 |
|
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 659 |
|
|
endif |
| 660 |
|
|
|
| 661 |
|
|
|
| 662 |
|
|
#ifdef MPI |
| 663 |
|
|
|
| 664 |
|
|
e_row(i) = e_row(i) + phab*0.5 |
| 665 |
|
|
e_col(i) = e_col(i) + phab*0.5 |
| 666 |
|
|
#else |
| 667 |
|
|
if (do_pot) pot = pot + phab |
| 668 |
|
|
#endif |
| 669 |
|
|
|
| 670 |
|
|
drhoidr = drha |
| 671 |
|
|
drhojdr = drhb |
| 672 |
|
|
|
| 673 |
|
|
d2rhoidrdr = d2rha |
| 674 |
|
|
d2rhojdrdr = d2rhb |
| 675 |
|
|
#ifdef MPI |
| 676 |
|
|
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
| 677 |
|
|
+ dvpdr |
| 678 |
|
|
|
| 679 |
|
|
if (nmflag) then |
| 680 |
|
|
d2 = d2vpdrdr + & |
| 681 |
|
|
d2rhoidrdr*dfrhodrho_col(j) + & |
| 682 |
|
|
d2rhojdrdr*dfrhodrho_row(i) + & |
| 683 |
|
|
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
| 684 |
|
|
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
| 685 |
|
|
endif |
| 686 |
|
|
#else |
| 687 |
|
|
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
| 688 |
|
|
+ dvpdr |
| 689 |
|
|
|
| 690 |
|
|
d2 = d2vpdrdr + & |
| 691 |
|
|
d2rhoidrdr*dfrhodrho(j) + & |
| 692 |
|
|
d2rhojdrdr*dfrhodrho(i) + & |
| 693 |
|
|
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
| 694 |
|
|
drhojdr*drhojdr*d2frhodrhodrho(i) |
| 695 |
|
|
#endif |
| 696 |
|
|
|
| 697 |
|
|
|
| 698 |
|
|
do dim = 1, 3 |
| 699 |
|
|
|
| 700 |
|
|
drdx1 = efr(dim,j) / r |
| 701 |
|
|
ftmp = dudr * drdx1 |
| 702 |
|
|
|
| 703 |
|
|
#ifdef MPI |
| 704 |
|
|
f_col(dim,j) = f_col(dim,j) - ftmp |
| 705 |
|
|
f_row(dim,i) = f_row(dim,i) + ftmp |
| 706 |
|
|
#else |
| 707 |
|
|
f(dim,j) = f(dim,j) - ftmp |
| 708 |
|
|
f(dim,i) = f(dim,i) + ftmp |
| 709 |
|
|
#endif |
| 710 |
|
|
|
| 711 |
|
|
if (nmflag) then |
| 712 |
|
|
idim = 3 * (i-1) + dim |
| 713 |
|
|
jdim = 3 * (j-1) + dim |
| 714 |
|
|
|
| 715 |
|
|
do dim2 = 1, 3 |
| 716 |
|
|
|
| 717 |
|
|
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
| 718 |
|
|
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
| 719 |
|
|
|
| 720 |
|
|
if (dim.eq.dim2) then |
| 721 |
|
|
kt3 = dudr / r |
| 722 |
|
|
else |
| 723 |
|
|
kt3 = 0.0E0_DP |
| 724 |
|
|
endif |
| 725 |
|
|
|
| 726 |
|
|
! The factor of 2 below is to compensate for |
| 727 |
|
|
! overcounting. |
| 728 |
|
|
! Mass weighting is done separately... |
| 729 |
|
|
|
| 730 |
|
|
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
| 731 |
|
|
idim2 = 3 * (i-1) + dim2 |
| 732 |
|
|
jdim2 = 3 * (j-1) + dim2 |
| 733 |
|
|
|
| 734 |
|
|
d(idim, idim2) = d(idim,idim2) + ktmp |
| 735 |
|
|
d(idim2, idim) = d(idim2,idim) + ktmp |
| 736 |
|
|
|
| 737 |
|
|
d(idim, jdim2) = d(idim,jdim2) - ktmp |
| 738 |
|
|
d(idim2, jdim) = d(idim2,jdim) - ktmp |
| 739 |
|
|
|
| 740 |
|
|
d(jdim, idim2) = d(jdim,idim2) - ktmp |
| 741 |
|
|
d(jdim2, idim) = d(jdim2,idim) - ktmp |
| 742 |
|
|
|
| 743 |
|
|
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
| 744 |
|
|
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
| 745 |
|
|
|
| 746 |
|
|
enddo |
| 747 |
|
|
endif |
| 748 |
|
|
enddo |
| 749 |
|
|
|
| 750 |
|
|
endif |
| 751 |
|
|
enddo |
| 752 |
|
|
endif |
| 753 |
|
|
|
| 754 |
|
|
enddo |
| 755 |
|
|
|
| 756 |
|
|
|
| 757 |
|
|
#ifdef MPI |
| 758 |
|
|
time1 = mpi_wtime() |
| 759 |
|
|
!!distribute forces |
| 760 |
|
|
call scatter(f_row,f,plan_row3,eam_err) |
| 761 |
|
|
if (eam_err /= 0) then |
| 762 |
|
|
call error("calc_eam_forces()","MPI scatter f_row failure") |
| 763 |
|
|
endif |
| 764 |
|
|
if (newtons_thrd) then |
| 765 |
|
|
call scatter(f_col,f_tmp,plan_col3,eam_err) |
| 766 |
|
|
if (eam_err /= 0) then |
| 767 |
|
|
call error("calc_eam_forces()","MPI scatter f_col failure") |
| 768 |
|
|
endif |
| 769 |
|
|
do i = 1,nlocal |
| 770 |
|
|
do dim = 1,3 |
| 771 |
|
|
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 772 |
|
|
end do |
| 773 |
|
|
end do |
| 774 |
|
|
endif |
| 775 |
|
|
|
| 776 |
|
|
|
| 777 |
|
|
if (do_pot) then |
| 778 |
|
|
! scatter/gather pot_row into the members of my column |
| 779 |
|
|
call scatter(e_row,e_tmp,plan_row,eam_err) |
| 780 |
|
|
if (eam_err /= 0) then |
| 781 |
|
|
call error("calc_eam_forces()","MPI scatter e_row failure") |
| 782 |
|
|
endif |
| 783 |
|
|
|
| 784 |
|
|
! scatter/gather pot_local into all other procs |
| 785 |
|
|
! add resultant to get total pot |
| 786 |
|
|
do i = 1, nlocal |
| 787 |
|
|
pot_local = pot_local + frho(i) + e_tmp(i) |
| 788 |
|
|
enddo |
| 789 |
|
|
|
| 790 |
|
|
|
| 791 |
|
|
if (newtons_thrd) then |
| 792 |
|
|
e_tmp = 0.0E0_DP |
| 793 |
|
|
call scatter(e_col,e_tmp,plan_col,eam_err) |
| 794 |
|
|
if (eam_err /= 0) then |
| 795 |
|
|
call error("calc_eam_forces()","MPI scatter e_col failure") |
| 796 |
|
|
endif |
| 797 |
|
|
|
| 798 |
|
|
do i = 1, nlocal |
| 799 |
|
|
pot_local = pot_local + e_tmp(i) |
| 800 |
|
|
enddo |
| 801 |
|
|
endif |
| 802 |
|
|
|
| 803 |
|
|
call mpi_reduce(pot_local,pot,1,mpi_double_precision, & |
| 804 |
|
|
mpi_sum,0,mpi_comm_world,mpi_err) |
| 805 |
|
|
if (mpi_err /= 0) then |
| 806 |
|
|
call error("EAM_MODULE","MPI reduce pot_local error") |
| 807 |
|
|
endif |
| 808 |
|
|
|
| 809 |
|
|
endif |
| 810 |
|
|
|
| 811 |
|
|
time2 = mpi_wtime() |
| 812 |
|
|
comm_time = comm_time + time2 - time1 |
| 813 |
|
|
force_time = force_time + time2 - time0 |
| 814 |
|
|
#else |
| 815 |
|
|
call cpu_time(time2) |
| 816 |
|
|
force_time = force_time + time2 - time0 |
| 817 |
|
|
#endif |
| 818 |
|
|
|
| 819 |
|
|
|
| 820 |
|
|
if (nmflag) then |
| 821 |
|
|
call mass_weight() |
| 822 |
|
|
endif |
| 823 |
|
|
|
| 824 |
|
|
return |
| 825 |
|
|
end subroutine calc_eam_forces |
| 826 |
|
|
|
| 827 |
|
|
subroutine initialize_eam() |
| 828 |
|
|
use model_module |
| 829 |
|
|
use file_units, ONLY : next_unit |
| 830 |
|
|
|
| 831 |
|
|
|
| 832 |
|
|
|
| 833 |
|
|
character(len=80) :: eam_pot_file |
| 834 |
|
|
integer :: i, j, max_size, prev_max_size |
| 835 |
|
|
integer :: number_rho, number_r |
| 836 |
|
|
integer :: eam_unit |
| 837 |
|
|
integer :: this_error |
| 838 |
|
|
character(len=300) :: msg |
| 839 |
|
|
integer, external :: nfiles |
| 840 |
|
|
!for mpi |
| 841 |
|
|
|
| 842 |
|
|
|
| 843 |
|
|
#ifdef MPI |
| 844 |
|
|
if (node == 0) & |
| 845 |
|
|
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
| 846 |
|
|
|
| 847 |
|
|
call mpi_bcast(n_eam_atypes,1,mpi_integer,0,mpi_comm_world,mpi_err) |
| 848 |
|
|
if (n_eam_atypes == -1) then |
| 849 |
|
|
call error("INITIALIZE_EAM","NO EAM potentials found!") |
| 850 |
|
|
endif |
| 851 |
|
|
write(msg,'(a5,i4,a12,i5,a14)') 'Node: ',node,' reading ...', & |
| 852 |
|
|
n_eam_atypes, ' eam atom types' |
| 853 |
|
|
call info('INITIALIZE_EAM', trim(msg)) |
| 854 |
|
|
#else |
| 855 |
|
|
n_eam_atypes = nfiles(trim(eam_pot_dir)//char(0)) |
| 856 |
|
|
if (n_eam_atypes == -1) then |
| 857 |
|
|
call error("INITIALIZE_EAM","NO EAM potentials found!") |
| 858 |
|
|
endif |
| 859 |
|
|
|
| 860 |
|
|
write(msg,'(a12,i5,a14)') ' Reading ...', & |
| 861 |
|
|
n_eam_atypes, ' eam atom types' |
| 862 |
|
|
call info('INITIALIZE_EAM', trim(msg)) |
| 863 |
|
|
#endif |
| 864 |
|
|
|
| 865 |
|
|
|
| 866 |
|
|
call allocate_eam_atype(n_eam_atypes) |
| 867 |
|
|
|
| 868 |
|
|
|
| 869 |
|
|
|
| 870 |
|
|
!! get largest number of data points for any potential |
| 871 |
|
|
#ifdef MPI |
| 872 |
|
|
if (node == 0) then |
| 873 |
|
|
#endif |
| 874 |
|
|
prev_max_size = 0 |
| 875 |
|
|
do i = 1, n_eam_atypes |
| 876 |
|
|
call getfilename(i, eam_pot_file) |
| 877 |
|
|
max_size = max(get_eam_sizes( & |
| 878 |
|
|
trim(eam_pot_dir) // '/' // eam_pot_file), & |
| 879 |
|
|
prev_max_size) |
| 880 |
|
|
prev_max_size = max_size |
| 881 |
|
|
end do |
| 882 |
|
|
#ifdef MPI |
| 883 |
|
|
end if |
| 884 |
|
|
|
| 885 |
|
|
|
| 886 |
|
|
call mpi_bcast(max_size,1,mpi_integer,0,mpi_comm_world,mpi_err) |
| 887 |
|
|
#endif |
| 888 |
|
|
|
| 889 |
|
|
call allocate_eam_module(n_eam_atypes,max_size) |
| 890 |
|
|
allocate(eam_atype_map(get_max_atype())) |
| 891 |
|
|
|
| 892 |
|
|
#ifdef MPI |
| 893 |
|
|
if (node == 0) then |
| 894 |
|
|
#endif |
| 895 |
|
|
do i = 1, n_eam_atypes |
| 896 |
|
|
call getfilename(i, eam_pot_file) |
| 897 |
|
|
call read_eam_pot(i,trim(eam_pot_dir) // '/' // eam_pot_file, & |
| 898 |
|
|
this_error) |
| 899 |
|
|
|
| 900 |
|
|
do j = 1, eam_nr(i) |
| 901 |
|
|
eam_rvals(j,i) = dble(j-1)*eam_dr(i) |
| 902 |
|
|
enddo |
| 903 |
|
|
|
| 904 |
|
|
do j = 1, eam_nrho(i) |
| 905 |
|
|
eam_rhovals(j,i) = dble(j-1)*eam_drho(i) |
| 906 |
|
|
enddo |
| 907 |
|
|
|
| 908 |
|
|
! convert from eV to kcal / mol: |
| 909 |
|
|
do j = 1, eam_nrho(i) |
| 910 |
|
|
eam_F_rho(j,i) = eam_F_rho(j,i)*23.06054E0_DP |
| 911 |
|
|
enddo |
| 912 |
|
|
|
| 913 |
|
|
! precompute the pair potential and get it into kcal / mol: |
| 914 |
|
|
eam_phi_r(1,i) = 0.0E0_DP |
| 915 |
|
|
do j = 2, eam_nr(i) |
| 916 |
|
|
eam_phi_r(j,i) = (eam_Z_r(j,i)**2)/eam_rvals(j,i) |
| 917 |
|
|
eam_phi_r(j,i) = eam_phi_r(j,i)*331.999296E0_DP |
| 918 |
|
|
enddo |
| 919 |
|
|
|
| 920 |
|
|
end do |
| 921 |
|
|
#ifdef MPI |
| 922 |
|
|
call info('INITIALIZE_EAM','NODE 0: Distributing spline arrays') |
| 923 |
|
|
endif |
| 924 |
|
|
|
| 925 |
|
|
call mpi_bcast(this_error,n_eam_atypes,mpi_integer,0, & |
| 926 |
|
|
mpi_comm_world,mpi_err) |
| 927 |
|
|
if (this_error /= 0) then |
| 928 |
|
|
call error('INITIALIZE_EAM',"Cannot read eam files") |
| 929 |
|
|
endif |
| 930 |
|
|
|
| 931 |
|
|
call mpi_bcast(eam_atype,n_eam_atypes,mpi_integer,0, & |
| 932 |
|
|
mpi_comm_world,mpi_err) |
| 933 |
|
|
|
| 934 |
|
|
!! distribute values to cluster...... |
| 935 |
|
|
call mpi_bcast(eam_nr,n_eam_atypes,mpi_integer,& |
| 936 |
|
|
0,mpi_comm_world,mpi_err) |
| 937 |
|
|
call mpi_bcast(eam_nrho,n_eam_atypes,mpi_integer,& |
| 938 |
|
|
0,mpi_comm_world,mpi_err) |
| 939 |
|
|
call mpi_bcast(eam_rvals,n_eam_atypes*max_size,mpi_double_precision, & |
| 940 |
|
|
0,mpi_comm_world,mpi_err) |
| 941 |
|
|
call mpi_bcast(eam_rcut,n_eam_atypes,mpi_double_precision, & |
| 942 |
|
|
0,mpi_comm_world,mpi_err) |
| 943 |
|
|
call mpi_bcast(eam_rhovals,n_eam_atypes*max_size,mpi_double_precision, & |
| 944 |
|
|
0,mpi_comm_world,mpi_err) |
| 945 |
|
|
|
| 946 |
|
|
!! distribute arrays |
| 947 |
|
|
call mpi_bcast(eam_rho_r,n_eam_atypes*max_size,mpi_double_precision, & |
| 948 |
|
|
0,mpi_comm_world,mpi_err) |
| 949 |
|
|
call mpi_bcast(eam_Z_r,n_eam_atypes*max_size,mpi_double_precision, & |
| 950 |
|
|
0,mpi_comm_world,mpi_err) |
| 951 |
|
|
call mpi_bcast(eam_F_rho,n_eam_atypes*max_size,mpi_double_precision, & |
| 952 |
|
|
0,mpi_comm_world,mpi_err) |
| 953 |
|
|
call mpi_bcast(eam_phi_r,n_eam_atypes*max_size,mpi_double_precision, & |
| 954 |
|
|
0,mpi_comm_world,mpi_err) |
| 955 |
|
|
|
| 956 |
|
|
#endif |
| 957 |
|
|
call info('INITIALIZE_EAM', 'creating splines') |
| 958 |
|
|
|
| 959 |
|
|
do i = 1, n_eam_atypes |
| 960 |
|
|
number_r = eam_nr(i) |
| 961 |
|
|
number_rho = eam_nrho(i) |
| 962 |
|
|
|
| 963 |
|
|
call eam_spline(i, number_r, eam_rvals, eam_rho_r, eam_rho_r_pp, & |
| 964 |
|
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 965 |
|
|
call eam_spline(i, number_r, eam_rvals, eam_Z_r, eam_Z_r_pp, & |
| 966 |
|
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 967 |
|
|
call eam_spline(i, number_rho, eam_rhovals, eam_F_rho, eam_F_rho_pp, & |
| 968 |
|
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 969 |
|
|
call eam_spline(i, number_r, eam_rvals, eam_phi_r, eam_phi_r_pp, & |
| 970 |
|
|
0.0E0_DP, 0.0E0_DP, 'N') |
| 971 |
|
|
enddo |
| 972 |
|
|
|
| 973 |
|
|
do i = 1, n_eam_atypes |
| 974 |
|
|
eam_atype_map(eam_atype(i)) = i |
| 975 |
|
|
end do |
| 976 |
|
|
|
| 977 |
|
|
|
| 978 |
|
|
|
| 979 |
|
|
call info('INITIALIZE_EAM','Done creating splines') |
| 980 |
|
|
|
| 981 |
|
|
return |
| 982 |
|
|
end subroutine initialize_eam |
| 983 |
|
|
|
| 984 |
|
|
subroutine read_eam_pot(atype_index, eam_pot_file,error) |
| 985 |
|
|
use model_module |
| 986 |
|
|
use file_units, ONLY : next_unit |
| 987 |
|
|
|
| 988 |
|
|
|
| 989 |
|
|
!! variables to store number of potential points |
| 990 |
|
|
|
| 991 |
|
|
integer :: j |
| 992 |
|
|
integer :: ierr |
| 993 |
|
|
integer :: atype_index |
| 994 |
|
|
integer :: junk |
| 995 |
|
|
integer :: pot_unit |
| 996 |
|
|
integer, intent(out), optional :: error |
| 997 |
|
|
!! character format parameters for Dynamo files |
| 998 |
|
|
character(len=*), parameter :: line_2 = "(i5,2d15.15)" |
| 999 |
|
|
character(len=*), parameter :: line = "(i5,d24.16,i5,d24.16,d24.16)" |
| 1000 |
|
|
! character(len=*), parameter :: line_8 = "*" |
| 1001 |
|
|
character(len=*), parameter :: potential_lines = "(5d24.16)" |
| 1002 |
|
|
character(len=*), intent(in) :: eam_pot_file |
| 1003 |
|
|
character(len=80) :: msg |
| 1004 |
|
|
character(len=80) :: junkline |
| 1005 |
|
|
real( kind = DP ) :: junk1, junk2 |
| 1006 |
|
|
|
| 1007 |
|
|
|
| 1008 |
|
|
error = 0 |
| 1009 |
|
|
|
| 1010 |
|
|
! open potential file first |
| 1011 |
|
|
pot_unit = next_unit() |
| 1012 |
|
|
open (unit=pot_unit,file=eam_pot_file, & |
| 1013 |
|
|
status="old",iostat=ierr,action="read") |
| 1014 |
|
|
!! handle error if file cannot be opened.... |
| 1015 |
|
|
if (ierr > 0) then |
| 1016 |
|
|
write(msg,*) "Error opening potential model file", trim(eam_pot_file) |
| 1017 |
|
|
call info('read_eam_pot', msg) |
| 1018 |
|
|
error = -1 |
| 1019 |
|
|
end if |
| 1020 |
|
|
|
| 1021 |
|
|
!------------------> read top of file |
| 1022 |
|
|
read(pot_unit,'(a80)') junkline ! first line is a comment line |
| 1023 |
|
|
! read line 2 atomic number, atomic mass and lattice constant |
| 1024 |
|
|
read(pot_unit,line_2) eam_atype(atype_index), junk2, & |
| 1025 |
|
|
eam_lattice(atype_index) |
| 1026 |
|
|
|
| 1027 |
|
|
|
| 1028 |
|
|
write(msg,*) 'Found potential for: ', atype_identifier(eam_atype(atype_index)) |
| 1029 |
|
|
call info('READ_EAM_POT', msg) |
| 1030 |
|
|
|
| 1031 |
|
|
! read line 3 |
| 1032 |
|
|
read(pot_unit,*) & |
| 1033 |
|
|
eam_nrho(atype_index), & |
| 1034 |
|
|
eam_drho(atype_index), & |
| 1035 |
|
|
eam_nr(atype_index), & |
| 1036 |
|
|
eam_dr(atype_index), & |
| 1037 |
|
|
eam_rcut(atype_index) |
| 1038 |
|
|
|
| 1039 |
|
|
!-------------------> read potential points |
| 1040 |
|
|
|
| 1041 |
|
|
! read F(rho) |
| 1042 |
|
|
read(pot_unit,potential_lines) & |
| 1043 |
|
|
(eam_F_rho(j,atype_index),j=1,eam_nrho(atype_index)) |
| 1044 |
|
|
|
| 1045 |
|
|
!! read in Z(r) |
| 1046 |
|
|
read(pot_unit,potential_lines) & |
| 1047 |
|
|
(eam_Z_r(j,atype_index),j=1,eam_nr(atype_index)) |
| 1048 |
|
|
|
| 1049 |
|
|
!! read in rho(r) |
| 1050 |
|
|
read(pot_unit,potential_lines) & |
| 1051 |
|
|
(eam_rho_r(j,atype_index),j=1,eam_nr(atype_index)) |
| 1052 |
|
|
|
| 1053 |
|
|
close (pot_unit) |
| 1054 |
|
|
|
| 1055 |
|
|
end subroutine read_eam_pot |
| 1056 |
|
|
|
| 1057 |
|
|
function get_eam_sizes(eam_pot_file) result(max_size) |
| 1058 |
|
|
use file_units, ONLY : next_unit |
| 1059 |
|
|
|
| 1060 |
|
|
character(len=*) :: eam_pot_file |
| 1061 |
|
|
character(len=*), parameter :: line_3 = "(i5,f24.16,i5,2f24.16)" |
| 1062 |
|
|
integer :: j |
| 1063 |
|
|
integer :: ierr |
| 1064 |
|
|
integer :: atype_index |
| 1065 |
|
|
integer :: machdep_lnblnk |
| 1066 |
|
|
integer :: number_of_rho |
| 1067 |
|
|
integer :: number_of_r |
| 1068 |
|
|
integer :: max_size |
| 1069 |
|
|
integer :: pot_unit |
| 1070 |
|
|
real( kind = DP ) :: junk1,junk2,junk3 |
| 1071 |
|
|
character(len=80) :: msg,junk |
| 1072 |
|
|
! open potential file first |
| 1073 |
|
|
pot_unit = next_unit() |
| 1074 |
|
|
open (unit=pot_unit,file=eam_pot_file, & |
| 1075 |
|
|
status="old",iostat=ierr,action="read") |
| 1076 |
|
|
!! handle error if file cannot be opened.... |
| 1077 |
|
|
if (ierr > 0) then |
| 1078 |
|
|
write(msg,*) "Error opening potential model file", trim(eam_pot_file) |
| 1079 |
|
|
call error('read_eam_pot', msg) |
| 1080 |
|
|
end if |
| 1081 |
|
|
|
| 1082 |
|
|
read(pot_unit,*) ! first line is a comment line |
| 1083 |
|
|
! read line 2 atomic number, atomic mass and lattice constant |
| 1084 |
|
|
read(pot_unit,*) |
| 1085 |
|
|
|
| 1086 |
|
|
read(pot_unit,line_3) & |
| 1087 |
|
|
number_of_rho, & |
| 1088 |
|
|
junk1, & |
| 1089 |
|
|
number_of_r, & |
| 1090 |
|
|
junk2, & |
| 1091 |
|
|
junk3 |
| 1092 |
|
|
|
| 1093 |
|
|
close(pot_unit) |
| 1094 |
|
|
|
| 1095 |
|
|
max_size = max(number_of_rho,number_of_r) |
| 1096 |
|
|
|
| 1097 |
|
|
|
| 1098 |
|
|
end function get_eam_sizes |
| 1099 |
|
|
|
| 1100 |
|
|
|
| 1101 |
|
|
|
| 1102 |
|
|
subroutine eam_splint(atype, nx, xa, ya, yppa, x, y, dy, d2y) |
| 1103 |
|
|
|
| 1104 |
|
|
! include 'headers/sizes.h' |
| 1105 |
|
|
|
| 1106 |
|
|
real( kind = DP ), dimension(:,:) :: xa |
| 1107 |
|
|
real( kind = DP ), dimension(:,:) :: ya |
| 1108 |
|
|
real( kind = DP ), dimension(:,:) :: yppa |
| 1109 |
|
|
real( kind = DP ) :: x, y, dy, d2y |
| 1110 |
|
|
real( kind = DP ) :: del, h, a, b, c, d |
| 1111 |
|
|
|
| 1112 |
|
|
|
| 1113 |
|
|
integer atype, nx, j |
| 1114 |
|
|
|
| 1115 |
|
|
|
| 1116 |
|
|
! this spline code assumes that the x points are equally spaced |
| 1117 |
|
|
! do not attempt to use this code if they are not. |
| 1118 |
|
|
|
| 1119 |
|
|
|
| 1120 |
|
|
! find the closest point with a value below our own: |
| 1121 |
|
|
j = FLOOR(dble(nx-1) * (x - xa(1,atype)) / (xa(nx,atype) - xa(1,atype))) + 1 |
| 1122 |
|
|
|
| 1123 |
|
|
! check to make sure we're inside the spline range: |
| 1124 |
|
|
if ((j.gt.nx).or.(j.lt.1)) call error('eam_splint', & |
| 1125 |
|
|
'x is outside bounds of spline') |
| 1126 |
|
|
|
| 1127 |
|
|
! check to make sure we haven't screwed up the calculation of j: |
| 1128 |
|
|
if ((x.lt.xa(j,atype)).or.(x.gt.xa(j+1,atype))) then |
| 1129 |
|
|
if (j.ne.nx) then |
| 1130 |
|
|
call error('eam_splint', & |
| 1131 |
|
|
'x is outside bounding range') |
| 1132 |
|
|
endif |
| 1133 |
|
|
endif |
| 1134 |
|
|
|
| 1135 |
|
|
del = xa(j+1,atype) - x |
| 1136 |
|
|
h = xa(j+1,atype) - xa(j,atype) |
| 1137 |
|
|
|
| 1138 |
|
|
a = del / h |
| 1139 |
|
|
b = 1.0E0_DP - a |
| 1140 |
|
|
c = a*(a*a - 1.0E0_DP)*h*h/6.0E0_DP |
| 1141 |
|
|
d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP |
| 1142 |
|
|
|
| 1143 |
|
|
y = a*ya(j,atype) + b*ya(j+1,atype) + c*yppa(j,atype) + d*yppa(j+1,atype) |
| 1144 |
|
|
|
| 1145 |
|
|
dy = (ya(j+1,atype)-ya(j,atype))/h & |
| 1146 |
|
|
- (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j,atype)/6.0E0_DP & |
| 1147 |
|
|
+ (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1,atype)/6.0E0_DP |
| 1148 |
|
|
|
| 1149 |
|
|
d2y = a*yppa(j,atype) + b*yppa(j+1,atype) |
| 1150 |
|
|
|
| 1151 |
|
|
return |
| 1152 |
|
|
end subroutine eam_splint |
| 1153 |
|
|
|
| 1154 |
|
|
subroutine eam_spline(atype, nx, xa, ya, yppa, yp1, ypn, boundary) |
| 1155 |
|
|
|
| 1156 |
|
|
! include 'headers/sizes.h' |
| 1157 |
|
|
|
| 1158 |
|
|
|
| 1159 |
|
|
! yp1 and ypn are the first derivatives of y at the two endpoints |
| 1160 |
|
|
! if boundary is 'L' the lower derivative is used |
| 1161 |
|
|
! if boundary is 'U' the upper derivative is used |
| 1162 |
|
|
! if boundary is 'B' then both derivatives are used |
| 1163 |
|
|
! if boundary is anything else, then both derivatives are assumed to be 0 |
| 1164 |
|
|
|
| 1165 |
|
|
integer nx, i, k, atype, max_array_size |
| 1166 |
|
|
|
| 1167 |
|
|
real( kind = DP ), dimension(:,:) :: xa |
| 1168 |
|
|
real( kind = DP ), dimension(:,:) :: ya |
| 1169 |
|
|
real( kind = DP ), dimension(:,:) :: yppa |
| 1170 |
|
|
real( kind = DP ), allocatable, dimension(:) :: u |
| 1171 |
|
|
real( kind = DP ) :: yp1,ypn,un,qn,sig,p |
| 1172 |
|
|
character boundary |
| 1173 |
|
|
|
| 1174 |
|
|
max_array_size = size(xa,1) |
| 1175 |
|
|
allocate(u(max_array_size)) |
| 1176 |
|
|
|
| 1177 |
|
|
|
| 1178 |
|
|
if ((boundary.eq.'l').or.(boundary.eq.'L').or. & |
| 1179 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 1180 |
|
|
yppa(1, atype) = -0.5E0_DP |
| 1181 |
|
|
u(1) = (3.0E0_DP/(xa(2,atype)-xa(1,atype)))*((ya(2,atype)-& |
| 1182 |
|
|
ya(1,atype))/(xa(2,atype)-xa(1,atype))-yp1) |
| 1183 |
|
|
else |
| 1184 |
|
|
yppa(1,atype) = 0.0E0_DP |
| 1185 |
|
|
u(1) = 0.0E0_DP |
| 1186 |
|
|
endif |
| 1187 |
|
|
|
| 1188 |
|
|
do i = 2, nx - 1 |
| 1189 |
|
|
sig = (xa(i,atype) - xa(i-1,atype)) / (xa(i+1,atype) - xa(i-1,atype)) |
| 1190 |
|
|
p = sig * yppa(i-1,atype) + 2.0E0_DP |
| 1191 |
|
|
yppa(i,atype) = (sig - 1.0E0_DP) / p |
| 1192 |
|
|
u(i) = (6.0E0_DP*((ya(i+1,atype)-ya(i,atype))/(xa(i+1,atype)-xa(i,atype)) - & |
| 1193 |
|
|
(ya(i,atype)-ya(i-1,atype))/(xa(i,atype)-xa(i-1,atype)))/ & |
| 1194 |
|
|
(xa(i+1,atype)-xa(i-1,atype)) - sig * u(i-1))/p |
| 1195 |
|
|
enddo |
| 1196 |
|
|
|
| 1197 |
|
|
if ((boundary.eq.'u').or.(boundary.eq.'U').or. & |
| 1198 |
|
|
(boundary.eq.'b').or.(boundary.eq.'B')) then |
| 1199 |
|
|
qn = 0.5E0_DP |
| 1200 |
|
|
un = (3.0E0_DP/(xa(nx,atype)-xa(nx-1,atype)))* & |
| 1201 |
|
|
(ypn-(ya(nx,atype)-ya(nx-1,atype))/(xa(nx,atype)-xa(nx-1,atype))) |
| 1202 |
|
|
else |
| 1203 |
|
|
qn = 0.0E0_DP |
| 1204 |
|
|
un = 0.0E0_DP |
| 1205 |
|
|
endif |
| 1206 |
|
|
|
| 1207 |
|
|
yppa(nx,atype)=(un-qn*u(nx-1))/(qn*yppa(nx-1,atype)+1.0E0_DP) |
| 1208 |
|
|
|
| 1209 |
|
|
do k = nx-1, 1, -1 |
| 1210 |
|
|
yppa(k,atype)=yppa(k,atype)*yppa(k+1,atype)+u(k) |
| 1211 |
|
|
enddo |
| 1212 |
|
|
|
| 1213 |
|
|
deallocate(u) |
| 1214 |
|
|
return |
| 1215 |
|
|
end subroutine eam_spline |
| 1216 |
|
|
|
| 1217 |
|
|
|
| 1218 |
|
|
subroutine calc_eam_rho(r, rho, drho, d2rho, atype) |
| 1219 |
|
|
|
| 1220 |
|
|
! include 'headers/sizes.h' |
| 1221 |
|
|
|
| 1222 |
|
|
|
| 1223 |
|
|
integer atype, etype, number_r |
| 1224 |
|
|
real( kind = DP ) :: r, rho, drho, d2rho |
| 1225 |
|
|
integer :: i |
| 1226 |
|
|
|
| 1227 |
|
|
|
| 1228 |
|
|
etype = eam_atype_map(atype) |
| 1229 |
|
|
|
| 1230 |
|
|
if (r.lt.eam_rcut(etype)) then |
| 1231 |
|
|
number_r = eam_nr(etype) |
| 1232 |
|
|
call eam_splint(etype, number_r, eam_rvals, eam_rho_r, & |
| 1233 |
|
|
eam_rho_r_pp, r, rho, drho, d2rho) |
| 1234 |
|
|
else |
| 1235 |
|
|
rho = 0.0E0_DP |
| 1236 |
|
|
drho = 0.0E0_DP |
| 1237 |
|
|
d2rho = 0.0E0_DP |
| 1238 |
|
|
endif |
| 1239 |
|
|
|
| 1240 |
|
|
return |
| 1241 |
|
|
end subroutine calc_eam_rho |
| 1242 |
|
|
|
| 1243 |
|
|
subroutine calc_eam_frho(dens, u, u1, u2, atype) |
| 1244 |
|
|
|
| 1245 |
|
|
! include 'headers/sizes.h' |
| 1246 |
|
|
|
| 1247 |
|
|
integer atype, etype, number_rho |
| 1248 |
|
|
real( kind = DP ) :: dens, u, u1, u2 |
| 1249 |
|
|
real( kind = DP ) :: rho_vals |
| 1250 |
|
|
|
| 1251 |
|
|
etype = eam_atype_map(atype) |
| 1252 |
|
|
number_rho = eam_nrho(etype) |
| 1253 |
|
|
if (dens.lt.eam_rhovals(number_rho, etype)) then |
| 1254 |
|
|
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
| 1255 |
|
|
eam_f_rho_pp, dens, u, u1, u2) |
| 1256 |
|
|
else |
| 1257 |
|
|
rho_vals = eam_rhovals(number_rho,etype) |
| 1258 |
|
|
call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, & |
| 1259 |
|
|
eam_f_rho_pp, rho_vals, u, u1, u2) |
| 1260 |
|
|
endif |
| 1261 |
|
|
|
| 1262 |
|
|
return |
| 1263 |
|
|
end subroutine calc_eam_frho |
| 1264 |
|
|
|
| 1265 |
|
|
subroutine calc_eam_phi(r, phi, dphi, d2phi, atype) |
| 1266 |
|
|
|
| 1267 |
|
|
|
| 1268 |
|
|
|
| 1269 |
|
|
|
| 1270 |
|
|
integer atype, etype, number_r |
| 1271 |
|
|
real( kind = DP ) :: r, phi, dphi, d2phi |
| 1272 |
|
|
|
| 1273 |
|
|
etype = eam_atype_map(atype) |
| 1274 |
|
|
|
| 1275 |
|
|
if (r.lt.eam_rcut(etype)) then |
| 1276 |
|
|
number_r = eam_nr(etype) |
| 1277 |
|
|
call eam_splint(etype, number_r, eam_rvals, eam_phi_r, & |
| 1278 |
|
|
eam_phi_r_pp, r, phi, dphi, d2phi) |
| 1279 |
|
|
else |
| 1280 |
|
|
phi = 0.0E0_DP |
| 1281 |
|
|
dphi = 0.0E0_DP |
| 1282 |
|
|
d2phi = 0.0E0_DP |
| 1283 |
|
|
endif |
| 1284 |
|
|
|
| 1285 |
|
|
return |
| 1286 |
|
|
end subroutine calc_eam_phi |
| 1287 |
|
|
|
| 1288 |
|
|
|
| 1289 |
|
|
! Function makes sure atypes are available in potential |
| 1290 |
|
|
function eam_check_type(atype1) result(present) |
| 1291 |
|
|
integer :: atype1 |
| 1292 |
|
|
logical :: present |
| 1293 |
|
|
integer :: i, tester |
| 1294 |
|
|
|
| 1295 |
|
|
present = .false. |
| 1296 |
|
|
|
| 1297 |
|
|
do i = 1, n_eam_atypes |
| 1298 |
|
|
tester = eam_atype(i) |
| 1299 |
|
|
if (atype1 == tester) then |
| 1300 |
|
|
present = .true. |
| 1301 |
|
|
endif |
| 1302 |
|
|
end do |
| 1303 |
|
|
|
| 1304 |
|
|
end function eam_check_type |
| 1305 |
|
|
|
| 1306 |
|
|
|
| 1307 |
|
|
|
| 1308 |
|
|
subroutine mass_weight() |
| 1309 |
|
|
integer ia, ja, dim, dim2, idim, idim2 |
| 1310 |
|
|
real( kind = DP ) :: mt, m1, m2, wt |
| 1311 |
|
|
|
| 1312 |
|
|
|
| 1313 |
|
|
do ia = 1, natoms |
| 1314 |
|
|
m1 = mass(ia) |
| 1315 |
|
|
do ja = 1, natoms |
| 1316 |
|
|
m2 = mass(ja) |
| 1317 |
|
|
wt = 1.0E0_DP/dsqrt(m1*m2) |
| 1318 |
|
|
do dim = 1, 3 |
| 1319 |
|
|
idim = 3 * (ia-1) + dim |
| 1320 |
|
|
do dim2 = 1, 3 |
| 1321 |
|
|
idim2 = 3 * (ja-1) + dim2 |
| 1322 |
|
|
d(idim,idim2) = d(idim,idim2)*wt |
| 1323 |
|
|
enddo |
| 1324 |
|
|
enddo |
| 1325 |
|
|
enddo |
| 1326 |
|
|
enddo |
| 1327 |
|
|
|
| 1328 |
|
|
end subroutine mass_weight |
| 1329 |
|
|
|
| 1330 |
|
|
|
| 1331 |
|
|
|
| 1332 |
|
|
|
| 1333 |
|
|
end module eam_module |
