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chuckv |
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module goddard_module |
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use definitions, ONLY : ndim,DP |
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use simulation |
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use parameter |
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use second_deriv |
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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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#endif |
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real( kind = DP ),allocatable, dimension(:) :: c |
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real( kind = DP ),allocatable, dimension(:,:) :: BigD |
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real( kind = DP ),allocatable, dimension(:,:) :: alpha |
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real( kind = DP ),allocatable, dimension(:,:) :: m |
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real( kind = DP ),allocatable, dimension(:,:) :: n |
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real( kind = DP ),allocatable, dimension(:,:) :: rcutg |
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real( kind = DP ),allocatable, dimension(:,:) :: vpair_rcut |
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real( kind = DP ),allocatable, dimension(:,:) :: rho_rcut |
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!! private force arrays |
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private :: c, BigD, alpha, m, n, vpair_rcut |
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public :: rcutg |
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!private :: allocate_goddard_module, mass_weight |
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public :: calc_goddard_dens,calc_goddard_forces,initialize_goddard |
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!public :: deallocate_goddard_module |
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contains |
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subroutine allocate_goddard_module(n_size_atype) |
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integer, intent(in) :: n_size_atype |
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allocate(c(n_size_atype)) |
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allocate(BigD(n_size_atype,n_size_atype)) |
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allocate(alpha(n_size_atype,n_size_atype)) |
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allocate(m(n_size_atype,n_size_atype)) |
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allocate(n(n_size_atype,n_size_atype)) |
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allocate(rcutg(n_size_atype,n_size_atype)) |
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allocate(vpair_rcut(n_size_atype,n_size_atype)) |
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allocate(rho_rcut(n_size_atype,n_size_atype)) |
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end subroutine allocate_goddard_module |
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subroutine deallocate_goddard_module |
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deallocate(c) |
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deallocate(BigD) |
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deallocate(alpha) |
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deallocate(m) |
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deallocate(n) |
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deallocate(rcutg) |
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deallocate(vpair_rcut) |
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deallocate(rho_rcut) |
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end subroutine deallocate_goddard_module |
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subroutine calc_goddard_dens(update_nlist) |
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! include 'headers/sizes.h' |
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real( kind = DP ) ptmp |
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integer :: i, j, atype1, atype2, nlist, jbeg, jend, jnab |
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real( kind = DP ) :: rxi, ryi, rzi, rxij, ryij, rzij, rijsq |
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real( kind = DP ) :: aij, mij, rcij, r |
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integer :: j_start |
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integer :: tag_i,tag_j |
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logical, intent(inout) :: update_nlist |
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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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#ifdef MPI |
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rho_row = 0.0E0_DP |
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rho_col = 0.0E0_DP |
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j_start = 1 |
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#else |
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rho = 0.0E0_DP |
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#endif |
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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 |
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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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inner: do j = j_start, ncol |
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#ifdef MPI |
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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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#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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! rcutsq is the largest of the pairwise cutoffs |
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if (rijsq < rcutsq) then |
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! go ahead and do the atomic interactions: |
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#ifdef MPI |
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atype1 = ident_row(i) |
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atype2 = ident_col(j) |
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#else |
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atype1 = ident(i) |
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atype2 = ident(j) |
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#endif |
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aij = alpha(atype1, atype2) |
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mij = m(atype1, atype2) |
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rcij = rcutg(atype1, atype2) |
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r = dsqrt(rijsq) |
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!rcij is the pairwise cutoff radius |
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if (r <= rcij) then |
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ptmp = (aij/r)**mij |
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#ifdef MPI |
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rho_row(i) = rho_row(i) + ptmp |
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rho_col(i) = rho_col(i) + ptmp |
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#else |
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rho(i) = rho(i) + ptmp |
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rho(j) = rho(j) + ptmp |
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#endif |
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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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enddo |
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#ifdef MP |
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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, natoms -1 |
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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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if (rijsq .lt. rcutsq) then |
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! go ahead and do the atomic interactions: |
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#ifdef MPI |
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atype1 = ident_row(i) |
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atype2 = ident_col(j) |
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#else |
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atype1 = ident(i) |
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atype2 = ident(j) |
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#endif |
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aij = alpha(atype1, atype2) |
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mij = m(atype1, atype2) |
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rcij = rcutg(atype1, atype2) |
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r = dsqrt(rijsq) |
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!rcij is the pairwise cutoff radius |
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if (r.le.rcij) then |
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ptmp = (aij/r)**mij |
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#ifdef MPI |
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rho_row(i) = rho_row(i) + ptmp |
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rho_col(j) = rho_col(j) + ptmp |
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#else |
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rho(i) = rho(i) + ptmp |
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rho(j) = rho(j) + ptmp |
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#endif |
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endif |
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endif |
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enddo |
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endif |
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enddo |
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endif |
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#ifdef MPI |
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!! communicate densities |
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call scatter(rho_row,rho,plan_row) |
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if (newtons_thrd) then |
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call scatter(rho_col,rho_tmp,plan_col) |
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do i = 1, nlocal |
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rho(i) = rho(i) + rho_tmp(i) |
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end do |
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endif |
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#endif |
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return |
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end subroutine calc_goddard_dens |
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subroutine calc_goddard_forces(nmflag,pot) |
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! include 'headers/sizes.h' |
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#ifdef MPI |
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real( kind = DP ), dimension(nlocal) :: frho |
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real( kind = DP ), dimension(nrow) :: frho_row |
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real( kind = DP ), dimension(ncol) :: frho_col |
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real( kind = DP ), dimension(nlocal) :: dfrhodrho |
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real( kind = DP ), dimension(nrow) :: dfrhodrho_row |
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real( kind = DP ), dimension(ncol) :: dfrhodrho_col |
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real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
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real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
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real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
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real( kind = DP ), dimension(ndim,ncol) :: efr |
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real( kind = DP ) :: pot_local, pot_phi_row, pot_Frho, pot_phi, pot_row |
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#else |
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real( kind = DP ), dimension(natoms) :: frho |
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real( kind = DP ), dimension(natoms) :: dfrhodrho |
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real( kind = DP ), dimension(natoms) :: d2frhodrhodrho |
| 297 |
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real( kind = DP ), dimension(ndim,natoms) :: efr |
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#endif |
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real( kind = DP ), intent(out), optional :: pot |
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real( kind = DP ) :: aij, mij, rcij, nij, dij, vcij, vptmp, dudr, ftmp |
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real( kind = DP ) :: drhodr, dvpdr, drdx1, d2vpdrdr, d2rhodrdr, d2 |
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real( kind = DP ) :: kt1, kt2, kt3, ktmp |
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integer i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
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integer jbeg, jend, jnab |
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real( kind = DP ) :: rxij, ryij, rzij, rxi, ryi, rzi, rijsq, r |
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integer :: nlist |
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logical, intent(in) :: nmflag |
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logical :: do_pot |
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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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do_pot = .false. |
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if (present(pot)) do_pot = .true. |
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| 329 |
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#ifdef MPI |
| 330 |
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f_row = 0.0E0_DP |
| 331 |
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f_col = 0.0E0_DP |
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| 333 |
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pot_phi_row = 0.0E0_DP |
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pot_phi = 0.0E0_DP |
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pot_Frho = 0.0E0_DP |
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pot_local = 0.0E0_DP |
| 337 |
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pot_row = 0.0E0_DP |
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| 339 |
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e_row = 0.0E0_DP |
| 340 |
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e_col = 0.0E0_DP |
| 341 |
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e_tmp = 0.0E0_DP |
| 342 |
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#else |
| 343 |
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if (do_pot) pot = 0.0E0_DP |
| 344 |
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f = 0.0E0_DP |
| 345 |
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frho = 0.0E0_DP |
| 346 |
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dfrhodrho = 0.0E0_DP |
| 347 |
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d2frhodrhodrho = 0.0E0_DP |
| 348 |
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efr = 0.0E0_DP |
| 349 |
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#endif |
| 350 |
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| 351 |
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do i = 1, nlocal |
| 352 |
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atype1 = ident(i) |
| 353 |
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frho(i) = -c(atype1)*BigD(atype1,atype1)*dsqrt(rho(i)) |
| 354 |
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dfrhodrho(i) = 0.5E0_DP*frho(i)/rho(i) |
| 355 |
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d2frhodrhodrho(i) = -0.5E0_DP*dfrhodrho(i)/rho(i) |
| 356 |
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#ifndef MPI |
| 357 |
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if (do_pot) pot = pot + frho(i) |
| 358 |
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#endif |
| 359 |
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enddo |
| 360 |
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| 361 |
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#ifdef MPI |
| 362 |
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!! communicate f(rho) and derivatives |
| 363 |
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| 364 |
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call gather(frho,frho_row,plan_row) |
| 365 |
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call gather(dfrhodrho,dfrhodrho_row,plan_row) |
| 366 |
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call gather(frho,frho_col,plan_col) |
| 367 |
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call gather(dfrhodrho,dfrhodrho_col,plan_col) |
| 368 |
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| 369 |
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if (nmflag) then |
| 370 |
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call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 371 |
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call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 372 |
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endif |
| 373 |
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#endif |
| 374 |
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|
|
| 376 |
|
|
|
| 377 |
|
|
do i = 1, nrow |
| 378 |
|
|
JBEG = POINT(i) |
| 379 |
|
|
JEND = POINT(i+1) - 1 |
| 380 |
|
|
! check thiat molecule i has neighbors |
| 381 |
|
|
if (jbeg <= jend) then |
| 382 |
|
|
#ifdef MPI |
| 383 |
|
|
atype1 = ident_row(i) |
| 384 |
|
|
rxi = q_row(1,i) |
| 385 |
|
|
ryi = q_row(2,i) |
| 386 |
|
|
rzi = q_row(3,i) |
| 387 |
|
|
#else |
| 388 |
|
|
atype1 = ident(i) |
| 389 |
|
|
rxi = q(1,i) |
| 390 |
|
|
ryi = q(2,i) |
| 391 |
|
|
rzi = q(3,i) |
| 392 |
|
|
#endif |
| 393 |
|
|
do jnab = jbeg, jend |
| 394 |
|
|
j = list(jnab) |
| 395 |
|
|
#ifdef MPI |
| 396 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 397 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 398 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 399 |
|
|
#else |
| 400 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 401 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 402 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 403 |
|
|
#endif |
| 404 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 405 |
|
|
|
| 406 |
|
|
if (rijsq .lt. rcutsq) then |
| 407 |
|
|
#ifdef MPI |
| 408 |
|
|
atype2 = ident_col(j) |
| 409 |
|
|
#else |
| 410 |
|
|
atype2 = ident(j) |
| 411 |
|
|
#endif |
| 412 |
|
|
r = dsqrt(rijsq) |
| 413 |
|
|
rcij = rcutg(atype1, atype2) |
| 414 |
|
|
|
| 415 |
|
|
if (r <= rcij) then |
| 416 |
|
|
|
| 417 |
|
|
! distance is within interaction region: |
| 418 |
|
|
efr(1,j) = -rxij |
| 419 |
|
|
efr(2,j) = -ryij |
| 420 |
|
|
efr(3,j) = -rzij |
| 421 |
|
|
|
| 422 |
|
|
dij = BigD(atype1,atype2) |
| 423 |
|
|
aij = alpha(atype1,atype2) |
| 424 |
|
|
nij = n(atype1,atype2) |
| 425 |
|
|
mij = m(atype1, atype2) |
| 426 |
|
|
vcij = vpair_rcut(atype1,atype2) |
| 427 |
|
|
|
| 428 |
|
|
vptmp = dij*((aij/r)**nij) |
| 429 |
|
|
#ifdef MPI |
| 430 |
|
|
e_row(i) = e_row(i) + (vptmp + vcij)*0.5 |
| 431 |
|
|
e_col(i) = e_col(i) + (vptmp + vcij)*0.5 |
| 432 |
|
|
#else |
| 433 |
|
|
if (do_pot) pot = pot + vptmp + vcij |
| 434 |
|
|
#endif |
| 435 |
|
|
|
| 436 |
|
|
dvpdr = -nij*vptmp/r |
| 437 |
|
|
d2vpdrdr = -dvpdr*(nij+1.0E0_DP)/r |
| 438 |
|
|
|
| 439 |
|
|
drhodr = -mij*((aij/r)**mij)/r |
| 440 |
|
|
d2rhodrdr = -drhodr*(mij+1.0E0_DP)/r |
| 441 |
|
|
|
| 442 |
|
|
#ifdef MPI |
| 443 |
|
|
dudr = drhodr*(dfrhodrho_row(i)+dfrhodrho_col(j)) & |
| 444 |
|
|
+ dvpdr |
| 445 |
|
|
|
| 446 |
|
|
d2 = d2vpdrdr + d2rhodrdr*(dfrhodrho_row(i)+dfrhodrho_col(j)) & |
| 447 |
|
|
+ drhodr*drhodr* & |
| 448 |
|
|
(d2frhodrhodrho_row(i)+d2frhodrhodrho_col(j)) |
| 449 |
|
|
#else |
| 450 |
|
|
dudr = drhodr*(dfrhodrho(i)+dfrhodrho(j)) & |
| 451 |
|
|
+ dvpdr |
| 452 |
|
|
|
| 453 |
|
|
d2 = d2vpdrdr + d2rhodrdr*(dfrhodrho(i)+dfrhodrho(j)) & |
| 454 |
|
|
+ drhodr*drhodr* & |
| 455 |
|
|
(d2frhodrhodrho(i)+d2frhodrhodrho(j)) |
| 456 |
|
|
#endif |
| 457 |
|
|
|
| 458 |
|
|
do dim = 1, 3 |
| 459 |
|
|
|
| 460 |
|
|
drdx1 = efr(dim,j) / r |
| 461 |
|
|
ftmp = dudr * drdx1 |
| 462 |
|
|
#ifdef MPI |
| 463 |
|
|
f_col(dim,j) = f_col(dim,j) - ftmp |
| 464 |
|
|
f_row(dim,i) = f_row(dim,i) + ftmp |
| 465 |
|
|
#else |
| 466 |
|
|
f(dim,j) = f(dim,j) - ftmp |
| 467 |
|
|
f(dim,i) = f(dim,i) + ftmp |
| 468 |
|
|
#endif |
| 469 |
|
|
|
| 470 |
|
|
|
| 471 |
|
|
if (nmflag) then |
| 472 |
|
|
idim = 3 * (i-1) + dim |
| 473 |
|
|
jdim = 3 * (j-1) + dim |
| 474 |
|
|
|
| 475 |
|
|
do dim2 = 1, 3 |
| 476 |
|
|
|
| 477 |
|
|
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
| 478 |
|
|
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
| 479 |
|
|
|
| 480 |
|
|
if (dim.eq.dim2) then |
| 481 |
|
|
kt3 = dudr / r |
| 482 |
|
|
else |
| 483 |
|
|
kt3 = 0.0E0_DP |
| 484 |
|
|
endif |
| 485 |
|
|
|
| 486 |
|
|
! The factor of 2 below is to compensate for |
| 487 |
|
|
! overcounting. |
| 488 |
|
|
! Mass weighting is done separately... |
| 489 |
|
|
|
| 490 |
|
|
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
| 491 |
|
|
idim2 = 3 * (i-1) + dim2 |
| 492 |
|
|
jdim2 = 3 * (j-1) + dim2 |
| 493 |
|
|
|
| 494 |
|
|
d(idim, idim2) = d(idim,idim2) + ktmp |
| 495 |
|
|
d(idim2, idim) = d(idim2,idim) + ktmp |
| 496 |
|
|
|
| 497 |
|
|
d(idim, jdim2) = d(idim,jdim2) - ktmp |
| 498 |
|
|
d(idim2, jdim) = d(idim2,jdim) - ktmp |
| 499 |
|
|
|
| 500 |
|
|
d(jdim, idim2) = d(jdim,idim2) - ktmp |
| 501 |
|
|
d(jdim2, idim) = d(jdim2,idim) - ktmp |
| 502 |
|
|
|
| 503 |
|
|
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
| 504 |
|
|
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
| 505 |
|
|
|
| 506 |
|
|
enddo |
| 507 |
|
|
endif |
| 508 |
|
|
enddo |
| 509 |
|
|
|
| 510 |
|
|
endif |
| 511 |
|
|
endif |
| 512 |
|
|
enddo |
| 513 |
|
|
endif |
| 514 |
|
|
enddo |
| 515 |
|
|
|
| 516 |
|
|
#ifdef MPI |
| 517 |
|
|
!!distribute forces |
| 518 |
|
|
call scatter(f_row,f,plan_row3) |
| 519 |
|
|
if (newtons_thrd) then |
| 520 |
|
|
call scatter(f_col,f_tmp,plan_col3) |
| 521 |
|
|
do i = 1,nlocal |
| 522 |
|
|
do dim = 1,3 |
| 523 |
|
|
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 524 |
|
|
end do |
| 525 |
|
|
end do |
| 526 |
|
|
endif |
| 527 |
|
|
|
| 528 |
|
|
|
| 529 |
|
|
if (do_pot) then |
| 530 |
|
|
! scatter/gather pot_row into the members of my column |
| 531 |
|
|
call scatter(e_row,e_tmp,plan_row) |
| 532 |
|
|
|
| 533 |
|
|
! scatter/gather pot_local into all other procs |
| 534 |
|
|
! add resultant to get total pot |
| 535 |
|
|
do i = 1, nlocal |
| 536 |
|
|
pot_local = pot_local + frho(i) + e_tmp(i) |
| 537 |
|
|
enddo |
| 538 |
|
|
if (newtons_thrd) then |
| 539 |
|
|
e_tmp = 0.0E0_DP |
| 540 |
|
|
call scatter(e_col,e_tmp,plan_col) |
| 541 |
|
|
do i = 1, nlocal |
| 542 |
|
|
pot_local = pot_local + e_tmp(i) |
| 543 |
|
|
enddo |
| 544 |
|
|
endif |
| 545 |
|
|
endif |
| 546 |
|
|
#endif |
| 547 |
|
|
|
| 548 |
|
|
|
| 549 |
|
|
|
| 550 |
|
|
if (nmflag) then |
| 551 |
|
|
call mass_weight() |
| 552 |
|
|
endif |
| 553 |
|
|
|
| 554 |
|
|
return |
| 555 |
|
|
end subroutine calc_goddard_forces |
| 556 |
|
|
|
| 557 |
|
|
subroutine initialize_goddard() |
| 558 |
|
|
use model_module, ONLY: get_max_atype |
| 559 |
|
|
include 'headers/atom.h' |
| 560 |
|
|
|
| 561 |
|
|
|
| 562 |
|
|
integer n_gatypes |
| 563 |
|
|
parameter (n_gatypes = 8) |
| 564 |
|
|
integer gatype(n_gatypes), atype1, atype2, i, j |
| 565 |
|
|
integer :: n_size_atypes |
| 566 |
|
|
|
| 567 |
|
|
n_size_atypes = get_max_atype() |
| 568 |
|
|
|
| 569 |
|
|
call allocate_goddard_module(n_size_atypes) |
| 570 |
|
|
|
| 571 |
|
|
|
| 572 |
|
|
gatype(1) = Ni_atom |
| 573 |
|
|
gatype(2) = Cu_atom |
| 574 |
|
|
gatype(3) = Rh_atom |
| 575 |
|
|
gatype(4) = Pd_atom |
| 576 |
|
|
gatype(5) = Ag_atom |
| 577 |
|
|
gatype(6) = Ir_atom |
| 578 |
|
|
gatype(7) = Pt_atom |
| 579 |
|
|
gatype(8) = Au_atom |
| 580 |
|
|
|
| 581 |
|
|
! first set up the primaries: |
| 582 |
|
|
|
| 583 |
|
|
c(Ni_atom) = 84.745E0_DP |
| 584 |
|
|
c(Cu_atom) = 84.843E0_DP |
| 585 |
|
|
c(Rh_atom) = 305.499E0_DP |
| 586 |
|
|
c(Pd_atom) = 148.205E0_DP |
| 587 |
|
|
c(Ag_atom) = 96.524E0_DP |
| 588 |
|
|
c(Ir_atom) = 224.815E0_DP |
| 589 |
|
|
c(Pt_atom) = 71.336E0_DP |
| 590 |
|
|
c(Au_atom) = 53.581E0_DP |
| 591 |
|
|
|
| 592 |
|
|
m(Ni_atom,Ni_atom) = 5.0E0_DP |
| 593 |
|
|
m(Cu_atom,Cu_atom) = 5.0E0_DP |
| 594 |
|
|
m(Rh_atom,Rh_atom) = 5.0E0_DP |
| 595 |
|
|
m(Pd_atom,Pd_atom) = 6.0E0_DP |
| 596 |
|
|
m(Ag_atom,Ag_atom) = 6.0E0_DP |
| 597 |
|
|
m(Ir_atom,Ir_atom) = 6.0E0_DP |
| 598 |
|
|
m(Pt_atom,Pt_atom) = 7.0E0_DP |
| 599 |
|
|
m(Au_atom,Au_atom) = 8.0E0_DP |
| 600 |
|
|
|
| 601 |
|
|
n(Ni_atom,Ni_atom) = 10.0E0_DP |
| 602 |
|
|
n(Cu_atom,Cu_atom) = 10.0E0_DP |
| 603 |
|
|
n(Rh_atom,Rh_atom) = 13.0E0_DP |
| 604 |
|
|
n(Pd_atom,Pd_atom) = 12.0E0_DP |
| 605 |
|
|
n(Ag_atom,Ag_atom) = 11.0E0_DP |
| 606 |
|
|
n(Ir_atom,Ir_atom) = 13.0E0_DP |
| 607 |
|
|
n(Pt_atom,Pt_atom) = 11.0E0_DP |
| 608 |
|
|
n(Au_atom,Au_atom) = 11.0E0_DP |
| 609 |
|
|
|
| 610 |
|
|
alpha(Ni_atom,Ni_atom) = 3.5157E0_DP |
| 611 |
|
|
alpha(Cu_atom,Cu_atom) = 3.6030E0_DP |
| 612 |
|
|
alpha(Rh_atom,Rh_atom) = 3.7984E0_DP |
| 613 |
|
|
alpha(Pd_atom,Pd_atom) = 3.8813E0_DP |
| 614 |
|
|
alpha(Ag_atom,Ag_atom) = 4.0691E0_DP |
| 615 |
|
|
alpha(Ir_atom,Ir_atom) = 3.8344E0_DP |
| 616 |
|
|
alpha(Pt_atom,Pt_atom) = 3.9163E0_DP |
| 617 |
|
|
alpha(Au_atom,Au_atom) = 4.0651E0_DP |
| 618 |
|
|
|
| 619 |
|
|
BigD(Ni_atom,Ni_atom) = 7.3767E0_DP*0.02306054E0_DP |
| 620 |
|
|
BigD(Cu_atom,Cu_atom) = 5.7921E0_DP*0.02306054E0_DP |
| 621 |
|
|
BigD(Rh_atom,Rh_atom) = 2.4612E0_DP*0.02306054E0_DP |
| 622 |
|
|
BigD(Pd_atom,Pd_atom) = 3.2864E0_DP*0.02306054E0_DP |
| 623 |
|
|
BigD(Ag_atom,Ag_atom) = 3.9450E0_DP*0.02306054E0_DP |
| 624 |
|
|
BigD(Ir_atom,Ir_atom) = 3.7674E0_DP*0.02306054E0_DP |
| 625 |
|
|
BigD(Pt_atom,Pt_atom) = 9.7894E0_DP*0.02306054E0_DP |
| 626 |
|
|
BigD(Au_atom,Au_atom) = 7.8052E0_DP*0.02306054E0_DP |
| 627 |
|
|
|
| 628 |
|
|
! then the secondaries |
| 629 |
|
|
|
| 630 |
|
|
do i = 1, n_gatypes-1 |
| 631 |
|
|
atype1 = gatype(i) |
| 632 |
|
|
do j = i+1, n_gatypes |
| 633 |
|
|
atype2 = gatype(j) |
| 634 |
|
|
|
| 635 |
|
|
BigD(atype1, atype2) = dsqrt(BigD(atype1,atype1)* & |
| 636 |
|
|
BigD(atype2,atype2)) |
| 637 |
|
|
|
| 638 |
|
|
BigD(atype2, atype1) = BigD(atype1, atype2) |
| 639 |
|
|
|
| 640 |
|
|
m(atype1,atype2) = 0.5E0_DP*(m(atype1,atype1)+m(atype2,atype2)) |
| 641 |
|
|
m(atype2,atype1) = m(atype1,atype2) |
| 642 |
|
|
|
| 643 |
|
|
n(atype1,atype2) = 0.5E0_DP*(n(atype1,atype1)+n(atype2,atype2)) |
| 644 |
|
|
n(atype2,atype1) = n(atype1,atype2) |
| 645 |
|
|
|
| 646 |
|
|
alpha(atype1,atype2) = 0.5E0_DP*(alpha(atype1,atype1) + & |
| 647 |
|
|
alpha(atype2,atype2)) |
| 648 |
|
|
alpha(atype2,atype1) = alpha(atype1,atype2) |
| 649 |
|
|
|
| 650 |
|
|
enddo |
| 651 |
|
|
enddo |
| 652 |
|
|
|
| 653 |
|
|
do i = 1, n_gatypes |
| 654 |
|
|
atype1 = gatype(i) |
| 655 |
|
|
do j = 1, n_gatypes |
| 656 |
|
|
atype2 = gatype(j) |
| 657 |
|
|
|
| 658 |
|
|
rcutg(atype1,atype2) = 2.0E0_DP*alpha(atype1,atype2) |
| 659 |
|
|
|
| 660 |
|
|
vpair_rcut(atype1,atype2) = BigD(atype1,atype2)* & |
| 661 |
|
|
(alpha(atype1,atype2)/rcutg(atype1,atype2))**n(atype1,atype2) |
| 662 |
|
|
rho_rcut(atype1, atype2) = & |
| 663 |
|
|
(alpha(atype1,atype2)/rcutg(atype1,atype2))**m(atype1,atype2) |
| 664 |
|
|
enddo |
| 665 |
|
|
enddo |
| 666 |
|
|
|
| 667 |
|
|
return |
| 668 |
|
|
end subroutine initialize_goddard |
| 669 |
|
|
|
| 670 |
|
|
|
| 671 |
|
|
|
| 672 |
|
|
|
| 673 |
|
|
|
| 674 |
|
|
|
| 675 |
|
|
subroutine mass_weight() |
| 676 |
|
|
integer ia, ja, dim, dim2, idim, idim2 |
| 677 |
|
|
real( kind = DP ) :: mt, m1, m2, wt |
| 678 |
|
|
|
| 679 |
|
|
|
| 680 |
|
|
do ia = 1, natoms |
| 681 |
|
|
m1 = mass(ia) |
| 682 |
|
|
do ja = 1, natoms |
| 683 |
|
|
m2 = mass(ja) |
| 684 |
|
|
wt = 1.0E0_DP/dsqrt(m1*m2) |
| 685 |
|
|
do dim = 1, 3 |
| 686 |
|
|
idim = 3 * (ia-1) + dim |
| 687 |
|
|
do dim2 = 1, 3 |
| 688 |
|
|
idim2 = 3 * (ja-1) + dim2 |
| 689 |
|
|
d(idim,idim2) = d(idim,idim2)*wt |
| 690 |
|
|
enddo |
| 691 |
|
|
enddo |
| 692 |
|
|
enddo |
| 693 |
|
|
enddo |
| 694 |
|
|
|
| 695 |
|
|
end subroutine mass_weight |
| 696 |
|
|
|
| 697 |
|
|
end module goddard_module |
