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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) |
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#ifdef MPI |
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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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377 |
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if (rijsq < rcutsq) then |
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r = dsqrt(rijsq) |
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|
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 |