| 1 |
chuckv |
4 |
module glue_module |
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use definitions, ONLY : ndim,DP |
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use parameter |
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use simulation |
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use second_deriv |
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use force_utilities, ONLY : check,wrap,save_nlist |
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use status, ONLY: error,info,warning |
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#ifdef MPI |
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use mpi_module |
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#endif |
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integer, parameter :: n_glatypes = 2 |
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integer , allocatable, dimension(:) :: glatype |
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real( kind = DP ), allocatable, dimension(:,:) :: dpars ! density parameters |
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real( kind = DP ), allocatable, dimension(:,:) :: gpars ! glue parameters |
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real( kind = DP ), allocatable, dimension(:,:) :: ppars ! pair parameters |
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!! arrays for force calculations |
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private :: n_glatypes,glatype,dpars,gpars,ppars |
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private :: allocate_glue_module |
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private :: get_ppars, get_gpars |
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public :: get_dpars |
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private :: uu,v2 |
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public :: deallocate_glue_module,calc_glue_dens,calc_glue_forces |
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public :: initialize_glue |
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private :: mass_weight |
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contains |
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subroutine allocate_glue_module(n_size) |
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integer, intent(in) :: n_size |
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allocate(glatype(n_size)) |
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allocate(dpars(n_size,13)) |
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allocate(gpars(n_size,13)) |
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allocate(ppars(n_size,20)) |
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end subroutine allocate_glue_module |
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subroutine deallocate_glue_module |
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deallocate(glatype) |
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deallocate(dpars) |
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deallocate(gpars) |
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deallocate(ppars) |
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end subroutine deallocate_glue_module |
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subroutine calc_glue_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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integer :: j_start |
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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 ), dimension(13) :: g_dpars |
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real( kind = DP ) :: r, drho, d2rho |
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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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call gather(q,q_row,plan_row3) |
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call gather(q,q_col,plan_col3) |
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#endif |
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rho = 0.0E0_DP |
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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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atype1 = ident_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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if (rijsq < rcutsq) then |
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| 148 |
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r = dsqrt(rijsq) |
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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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call get_dpars(atype1, g_dpars) |
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call rh(r, ptmp, drho, d2rho, g_dpars) |
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| 157 |
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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) + ptmp |
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#else |
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rho(j) = rho(j) + ptmp |
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#endif |
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| 164 |
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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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call get_dpars(atype2, g_dpars) |
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call rh(r, ptmp, drho, d2rho, g_dpars) |
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| 172 |
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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) + ptmp |
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#else |
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rho(i) = rho(i) + ptmp |
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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 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 |
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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 |
| 221 |
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| 222 |
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if (rijsq < rcutsq) then |
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r = dsqrt(rijsq) |
| 225 |
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#ifdef MPI |
| 226 |
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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 |
| 232 |
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!! get density for each atom site |
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call get_dpars(atype1, g_dpars) |
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call rh(r, ptmp, drho, d2rho, g_dpars) |
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#ifdef MPI |
| 237 |
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rho_col(j) = rho_col(j) + ptmp |
| 238 |
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#else |
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! density at site j depends on type of atom at site i |
| 240 |
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rho(j) = rho(j) + ptmp |
| 241 |
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#endif |
| 242 |
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| 243 |
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call get_dpars(atype2, g_dpars) |
| 244 |
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call rh(r, ptmp, drho, d2rho, g_dpars) |
| 245 |
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#ifdef MPI |
| 246 |
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rho_row(i) = rho_row(i) + ptmp |
| 247 |
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#else |
| 248 |
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! density at site i depends on type of atom at site j |
| 249 |
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rho(i) = rho(i) + ptmp |
| 250 |
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#endif |
| 251 |
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endif |
| 252 |
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enddo |
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endif |
| 254 |
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enddo |
| 255 |
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endif |
| 256 |
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| 257 |
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#ifdef MPI |
| 258 |
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!! communicate densities |
| 259 |
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call scatter(rho_row,rho,plan_row) |
| 260 |
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if (newtons_thrd) then |
| 261 |
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call scatter(rho_col,rho_tmp,plan_col) |
| 262 |
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do i = 1, nlocal |
| 263 |
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rho(i) = rho(i) + rho_tmp(i) |
| 264 |
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end do |
| 265 |
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endif |
| 266 |
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#endif |
| 267 |
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| 268 |
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return |
| 269 |
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end subroutine calc_glue_dens |
| 270 |
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| 271 |
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subroutine calc_glue_forces(nmflag,pot) |
| 272 |
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| 273 |
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| 274 |
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#ifdef MPI |
| 275 |
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real( kind = DP ), dimension(nlocal) :: frho |
| 276 |
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real( kind = DP ), dimension(nrow) :: frho_row |
| 277 |
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real( kind = DP ), dimension(ncol) :: frho_col |
| 278 |
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| 279 |
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real( kind = DP ), dimension(nlocal) :: dfrhodrho |
| 280 |
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real( kind = DP ), dimension(nrow) :: dfrhodrho_row |
| 281 |
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real( kind = DP ), dimension(ncol) :: dfrhodrho_col |
| 282 |
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| 283 |
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real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
| 284 |
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real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
| 285 |
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real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
| 286 |
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real( kind = DP ), dimension(3,ncol) :: efr |
| 287 |
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| 288 |
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real( kind = DP ) :: pot_local, pot_phi_row, pot_Frho, pot_phi, pot_row |
| 289 |
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| 290 |
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#else |
| 291 |
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real( kind = DP ), dimension(natoms) :: frho |
| 292 |
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real( kind = DP ), dimension(natoms) :: dfrhodrho |
| 293 |
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real( kind = DP ), dimension(natoms) :: d2frhodrhodrho |
| 294 |
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real( kind = DP ), dimension(3,natoms) :: efr |
| 295 |
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#endif |
| 296 |
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| 297 |
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real( kind = DP ),intent(out), optional :: pot |
| 298 |
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real( kind = DP ) :: vptmp, dudr, ftmp |
| 299 |
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| 300 |
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real( kind = DP ) :: g_gpars(13), g_dpars(13), g_ppars(20) |
| 301 |
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real( kind = DP ) :: u, u1, u2, phab, rci, rcj |
| 302 |
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real( kind = DP ) :: rha, drha, d2rha, pha, dpha, d2pha |
| 303 |
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real( kind = DP ) :: rhb, drhb, d2rhb, phb, dphb, d2phb |
| 304 |
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| 305 |
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| 306 |
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| 307 |
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| 308 |
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real( kind = DP ) :: drhoidr, drhojdr, d2rhoidrdr, d2rhojdrdr |
| 309 |
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real( kind = DP ) :: dvpdr, drdx1, d2vpdrdr, d2 |
| 310 |
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real( kind = DP ) :: kt1, kt2, kt3, ktmp |
| 311 |
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| 312 |
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integer :: i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
| 313 |
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integer :: jbeg, jend, jnab |
| 314 |
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real( kind = DP ) :: rxij, ryij, rzij, rxi, ryi, rzi, rijsq, r |
| 315 |
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| 316 |
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| 317 |
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integer :: nlist |
| 318 |
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| 319 |
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logical, intent(in) :: nmflag |
| 320 |
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logical :: do_pot |
| 321 |
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| 322 |
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#ifndef MPI |
| 323 |
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integer :: nrow |
| 324 |
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integer :: ncol |
| 325 |
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| 326 |
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nrow = natoms - 1 |
| 327 |
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ncol = natoms |
| 328 |
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#endif |
| 329 |
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| 330 |
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| 331 |
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do_pot = .false. |
| 332 |
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if (present(pot)) do_pot = .true. |
| 333 |
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| 334 |
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#ifndef MPI |
| 335 |
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if (do_pot) pot = 0.0E0_DP |
| 336 |
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f = 0.0E0_DP |
| 337 |
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e = 0.0E0_DP |
| 338 |
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#else |
| 339 |
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f_row = 0.0E0_DP |
| 340 |
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f_col = 0.0E0_DP |
| 341 |
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| 342 |
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pot_phi_row = 0.0E0_DP |
| 343 |
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pot_phi = 0.0E0_DP |
| 344 |
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pot_Frho = 0.0E0_DP |
| 345 |
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pot_local = 0.0E0_DP |
| 346 |
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pot_row = 0.0E0_DP |
| 347 |
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| 348 |
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e_row = 0.0E0_DP |
| 349 |
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e_col = 0.0E0_DP |
| 350 |
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e_tmp = 0.0E0_DP |
| 351 |
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#endif |
| 352 |
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| 353 |
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! get functional for electron density |
| 354 |
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! MPI we calculate this locally then |
| 355 |
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do i = 1, nlocal |
| 356 |
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atype1 = ident(i) |
| 357 |
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| 358 |
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call get_gpars(atype1, g_gpars) |
| 359 |
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call uu(rho(i), u, u1, u2, g_gpars) |
| 360 |
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| 361 |
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frho(i) = u |
| 362 |
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dfrhodrho(i) = u1 |
| 363 |
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d2frhodrhodrho(i) = u2 |
| 364 |
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#ifndef MPI |
| 365 |
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if (do_pot) pot = pot + u |
| 366 |
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#endif |
| 367 |
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enddo |
| 368 |
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| 369 |
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#ifdef MPI |
| 370 |
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!! communicate f(rho) and derivatives |
| 371 |
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| 372 |
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call gather(frho,frho_row,plan_row) |
| 373 |
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call gather(dfrhodrho,dfrhodrho_row,plan_row) |
| 374 |
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call gather(frho,frho_col,plan_col) |
| 375 |
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call gather(dfrhodrho,dfrhodrho_col,plan_col) |
| 376 |
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| 377 |
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if (nmflag) then |
| 378 |
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|
call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row) |
| 379 |
|
|
call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
| 380 |
|
|
endif |
| 381 |
|
|
#endif |
| 382 |
|
|
|
| 383 |
|
|
do i = 1, nrow |
| 384 |
|
|
JBEG = POINT(i) |
| 385 |
|
|
JEND = POINT(i+1) - 1 |
| 386 |
|
|
! check thiat molecule i has neighbors |
| 387 |
|
|
if (jbeg .le. jend) then |
| 388 |
|
|
#ifdef MPI |
| 389 |
|
|
atype1 = ident_row(i) |
| 390 |
|
|
rxi = q_row(1,i) |
| 391 |
|
|
ryi = q_row(2,i) |
| 392 |
|
|
rzi = q_row(3,i) |
| 393 |
|
|
#else |
| 394 |
|
|
atype1 = ident(i) |
| 395 |
|
|
rxi = q(1,i) |
| 396 |
|
|
ryi = q(2,i) |
| 397 |
|
|
rzi = q(3,i) |
| 398 |
|
|
#endif |
| 399 |
|
|
do jnab = jbeg, jend |
| 400 |
|
|
j = list(jnab) |
| 401 |
|
|
|
| 402 |
|
|
#ifdef MPI |
| 403 |
|
|
rxij = wrap(rxi - q_col(1,j), 1) |
| 404 |
|
|
ryij = wrap(ryi - q_col(2,j), 2) |
| 405 |
|
|
rzij = wrap(rzi - q_col(3,j), 3) |
| 406 |
|
|
#else |
| 407 |
|
|
rxij = wrap(rxi - q(1,j), 1) |
| 408 |
|
|
ryij = wrap(ryi - q(2,j), 2) |
| 409 |
|
|
rzij = wrap(rzi - q(3,j), 3) |
| 410 |
|
|
#endif |
| 411 |
|
|
rijsq = rxij*rxij + ryij*ryij + rzij*rzij |
| 412 |
|
|
|
| 413 |
|
|
if (rijsq .lt. rcutsq) then |
| 414 |
|
|
|
| 415 |
|
|
|
| 416 |
|
|
r = dsqrt(rijsq) |
| 417 |
|
|
|
| 418 |
|
|
efr(1,j) = -rxij |
| 419 |
|
|
efr(2,j) = -ryij |
| 420 |
|
|
efr(3,j) = -rzij |
| 421 |
|
|
|
| 422 |
|
|
#ifdef MPI |
| 423 |
|
|
atype1 = ident_row(i) |
| 424 |
|
|
#else |
| 425 |
|
|
atype1 = ident(i) |
| 426 |
|
|
#endif |
| 427 |
|
|
|
| 428 |
|
|
call get_dpars(atype1, g_dpars) |
| 429 |
|
|
rci = g_dpars(3) |
| 430 |
|
|
call rh(r, rha, drha, d2rha, g_dpars) |
| 431 |
|
|
call get_ppars(atype1, g_ppars) |
| 432 |
|
|
call v2(r, pha, dpha, d2pha, g_ppars) |
| 433 |
|
|
|
| 434 |
|
|
|
| 435 |
|
|
#ifdef MPI |
| 436 |
|
|
atype2 = ident_col(j) |
| 437 |
|
|
#else |
| 438 |
|
|
atype2 = ident(j) |
| 439 |
|
|
#endif |
| 440 |
|
|
|
| 441 |
|
|
call get_dpars(atype2, g_dpars) |
| 442 |
|
|
rcj = g_dpars(3) |
| 443 |
|
|
call rh(r, rhb, drhb, d2rhb, g_dpars) |
| 444 |
|
|
call get_ppars(atype2, g_ppars) |
| 445 |
|
|
call v2(r, phb, dphb, d2phb, g_ppars) |
| 446 |
|
|
|
| 447 |
|
|
|
| 448 |
|
|
phab = 0.0E0_DP |
| 449 |
|
|
dvpdr = 0.0E0_DP |
| 450 |
|
|
d2vpdrdr = 0.0E0_DP |
| 451 |
|
|
|
| 452 |
|
|
if (r.lt.rci) then |
| 453 |
|
|
phab = phab + 0.5E0_DP*(rhb/rha)*pha |
| 454 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + & |
| 455 |
|
|
pha*((drhb/rha) - (rhb*drha/rha/rha))) |
| 456 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rhb/rha)*d2pha + & |
| 457 |
|
|
2.0E0_DP*dpha*((drhb/rha) - (rhb*drha/rha/rha)) + & |
| 458 |
|
|
pha*((d2rhb/rha) - 2.0E0_DP*(drhb*drha/rha/rha) + & |
| 459 |
|
|
(2.0E0_DP*rhb*drha*drha/rha/rha/rha) - (rhb*d2rha/rha/rha))) |
| 460 |
|
|
endif |
| 461 |
|
|
|
| 462 |
|
|
if (r.lt.rcj) then |
| 463 |
|
|
phab = phab + 0.5E0_DP*(rha/rhb)*phb |
| 464 |
|
|
dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + & |
| 465 |
|
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))) |
| 466 |
|
|
d2vpdrdr = d2vpdrdr + 0.5E0_DP*((rha/rhb)*d2phb + & |
| 467 |
|
|
2.0E0_DP*dphb*((drha/rhb) - (rha*drhb/rhb/rhb)) + & |
| 468 |
|
|
phb*((d2rha/rhb) - 2.0E0_DP*(drha*drhb/rhb/rhb) + & |
| 469 |
|
|
(2.0E0_DP*rha*drhb*drhb/rhb/rhb/rhb) - (rha*d2rhb/rhb/rhb))) |
| 470 |
|
|
endif |
| 471 |
|
|
|
| 472 |
|
|
!! add to the total potential energy |
| 473 |
|
|
#ifdef MPI |
| 474 |
|
|
e_row(i) = e_row(i) + phab*0.5 |
| 475 |
|
|
e_col(i) = e_col(i) + phab*0.5 |
| 476 |
|
|
#else |
| 477 |
|
|
if (do_pot) pot = pot + phab |
| 478 |
|
|
#endif |
| 479 |
|
|
|
| 480 |
|
|
drhoidr = drha |
| 481 |
|
|
drhojdr = drhb |
| 482 |
|
|
|
| 483 |
|
|
d2rhoidrdr = d2rha |
| 484 |
|
|
d2rhojdrdr = d2rhb |
| 485 |
|
|
#ifdef MPI |
| 486 |
|
|
dudr = drhojdr*dfrhodrho_row(i)+drhoidr*dfrhodrho_col(j) & |
| 487 |
|
|
+ dvpdr |
| 488 |
|
|
|
| 489 |
|
|
if (nmflag) then |
| 490 |
|
|
d2 = d2vpdrdr + & |
| 491 |
|
|
d2rhoidrdr*dfrhodrho_col(j) + & |
| 492 |
|
|
d2rhojdrdr*dfrhodrho_row(i) + & |
| 493 |
|
|
drhoidr*drhoidr*d2frhodrhodrho_col(j) + & |
| 494 |
|
|
drhojdr*drhojdr*d2frhodrhodrho_row(i) |
| 495 |
|
|
endif |
| 496 |
|
|
#else |
| 497 |
|
|
|
| 498 |
|
|
dudr = drhojdr*dfrhodrho(i)+drhoidr*dfrhodrho(j) & |
| 499 |
|
|
+ dvpdr |
| 500 |
|
|
|
| 501 |
|
|
if (nmflag) then |
| 502 |
|
|
d2 = d2vpdrdr + & |
| 503 |
|
|
d2rhoidrdr*dfrhodrho(j) + & |
| 504 |
|
|
d2rhojdrdr*dfrhodrho(i) + & |
| 505 |
|
|
drhoidr*drhoidr*d2frhodrhodrho(j) + & |
| 506 |
|
|
drhojdr*drhojdr*d2frhodrhodrho(i) |
| 507 |
|
|
endif |
| 508 |
|
|
#endif |
| 509 |
|
|
|
| 510 |
|
|
do dim = 1, 3 |
| 511 |
|
|
|
| 512 |
|
|
drdx1 = efr(dim,j) / r |
| 513 |
|
|
ftmp = dudr * drdx1 |
| 514 |
|
|
#ifdef MPI |
| 515 |
|
|
f_col(dim,j) = f_col(dim,j) - ftmp |
| 516 |
|
|
f_row(dim,i) = f_row(dim,i) + ftmp |
| 517 |
|
|
#else |
| 518 |
|
|
f(dim,j) = f(dim,j) - ftmp |
| 519 |
|
|
f(dim,i) = f(dim,i) + ftmp |
| 520 |
|
|
#endif |
| 521 |
|
|
if (nmflag) then |
| 522 |
|
|
idim = 3 * (i-1) + dim |
| 523 |
|
|
jdim = 3 * (j-1) + dim |
| 524 |
|
|
|
| 525 |
|
|
do dim2 = 1, 3 |
| 526 |
|
|
|
| 527 |
|
|
kt1 = d2 * efr(dim,j) * efr(dim2,j)/r/r |
| 528 |
|
|
kt2 = - dudr * efr(dim,j) * efr(dim2,j)/r/r/r |
| 529 |
|
|
|
| 530 |
|
|
if (dim.eq.dim2) then |
| 531 |
|
|
kt3 = dudr / r |
| 532 |
|
|
else |
| 533 |
|
|
kt3 = 0.0E0_DP |
| 534 |
|
|
endif |
| 535 |
|
|
|
| 536 |
|
|
! The factor of 2 below is to compensate for |
| 537 |
|
|
! overcounting. |
| 538 |
|
|
! Mass weighting is done separately... |
| 539 |
|
|
|
| 540 |
|
|
ktmp = (kt1+kt2+kt3)/2.0E0_DP |
| 541 |
|
|
idim2 = 3 * (i-1) + dim2 |
| 542 |
|
|
jdim2 = 3 * (j-1) + dim2 |
| 543 |
|
|
|
| 544 |
|
|
d(idim, idim2) = d(idim,idim2) + ktmp |
| 545 |
|
|
d(idim2, idim) = d(idim2,idim) + ktmp |
| 546 |
|
|
|
| 547 |
|
|
d(idim, jdim2) = d(idim,jdim2) - ktmp |
| 548 |
|
|
d(idim2, jdim) = d(idim2,jdim) - ktmp |
| 549 |
|
|
|
| 550 |
|
|
d(jdim, idim2) = d(jdim,idim2) - ktmp |
| 551 |
|
|
d(jdim2, idim) = d(jdim2,idim) - ktmp |
| 552 |
|
|
|
| 553 |
|
|
d(jdim, jdim2) = d(jdim,jdim2) + ktmp |
| 554 |
|
|
d(jdim2, jdim) = d(jdim2,jdim) + ktmp |
| 555 |
|
|
|
| 556 |
|
|
enddo |
| 557 |
|
|
endif |
| 558 |
|
|
enddo |
| 559 |
|
|
|
| 560 |
|
|
endif |
| 561 |
|
|
enddo |
| 562 |
|
|
endif |
| 563 |
|
|
enddo |
| 564 |
|
|
|
| 565 |
|
|
|
| 566 |
|
|
|
| 567 |
|
|
#ifdef MPI |
| 568 |
|
|
!!distribute forces |
| 569 |
|
|
call scatter(f_row,f,plan_row3) |
| 570 |
|
|
if (newtons_thrd) then |
| 571 |
|
|
call scatter(f_col,f_tmp,plan_col3) |
| 572 |
|
|
do i = 1,nlocal |
| 573 |
|
|
do dim = 1,3 |
| 574 |
|
|
f(dim,i) = f(dim,i) + f_tmp(dim,i) |
| 575 |
|
|
end do |
| 576 |
|
|
end do |
| 577 |
|
|
endif |
| 578 |
|
|
|
| 579 |
|
|
|
| 580 |
|
|
if (do_pot) then |
| 581 |
|
|
! scatter/gather pot_row into the members of my column |
| 582 |
|
|
call scatter(e_row,e_tmp,plan_row) |
| 583 |
|
|
|
| 584 |
|
|
! scatter/gather pot_local into all other procs |
| 585 |
|
|
! add resultant to get total pot |
| 586 |
|
|
do i = 1, nlocal |
| 587 |
|
|
pot_local = pot_local + frho(i) + e_tmp(i) |
| 588 |
|
|
enddo |
| 589 |
|
|
if (newtons_thrd) then |
| 590 |
|
|
e_tmp = 0.0E0_DP |
| 591 |
|
|
call scatter(e_col,e_tmp,plan_col) |
| 592 |
|
|
do i = 1, nlocal |
| 593 |
|
|
pot_local = pot_local + e_tmp(i) |
| 594 |
|
|
enddo |
| 595 |
|
|
endif |
| 596 |
|
|
|
| 597 |
|
|
|
| 598 |
|
|
call mpi_reduce(pot_local,pot,1,mpi_double_precision, & |
| 599 |
|
|
mpi_sum,0,mpi_comm_world,mpi_err) |
| 600 |
|
|
endif |
| 601 |
|
|
#endif |
| 602 |
|
|
|
| 603 |
|
|
if (nmflag) then |
| 604 |
|
|
call mass_weight() |
| 605 |
|
|
endif |
| 606 |
|
|
|
| 607 |
|
|
|
| 608 |
|
|
return |
| 609 |
|
|
end subroutine calc_glue_forces |
| 610 |
|
|
|
| 611 |
|
|
subroutine initialize_glue() |
| 612 |
|
|
use model_module |
| 613 |
|
|
include 'headers/atom.h' |
| 614 |
|
|
! Order of the dpars array: |
| 615 |
|
|
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
| 616 |
|
|
! RRD,RRB,RRC,RHOD,RHOA,R1I,R2I,R3I,R1II,R2II,R3II,R2III,R3III |
| 617 |
|
|
! |
| 618 |
|
|
! Order of the gpars array: |
| 619 |
|
|
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
| 620 |
|
|
! DB, UB,DSW,B0I,B1I,B2I,B3I,B4I,B2II,B3II,B4II,B2III,B3III |
| 621 |
|
|
! Order of the ppars array: |
| 622 |
|
|
! |
| 623 |
|
|
! 1,2, 3, 4 , 5 , 6 , 7 , 8 , 9 , 10, 11 , 12 , 13 , 14 , 15 , 16 , 17 , |
| 624 |
|
|
! D,A,RC,PHI1,PHI2,A0I,A1I,A2I,A3I,A4I,A0II,A1II,A2II,A3II,A4II,A5II,A6II, |
| 625 |
|
|
! |
| 626 |
|
|
! 18 , 19 , 20 |
| 627 |
|
|
! A3III,A4III,A5III |
| 628 |
|
|
! |
| 629 |
|
|
! units are Angstroms for the distances, kcal/mol for the potentials |
| 630 |
|
|
! the r coefficients are unchanged since they just give the density. |
| 631 |
|
|
|
| 632 |
|
|
|
| 633 |
|
|
|
| 634 |
|
|
|
| 635 |
|
|
call allocate_glue_module(n_glatypes) |
| 636 |
|
|
|
| 637 |
|
|
glatype(1) = Au_atom |
| 638 |
|
|
glatype(2) = Pb_atom |
| 639 |
|
|
|
| 640 |
|
|
dpars(1,1) = 0.2878207442141723D+01 |
| 641 |
|
|
dpars(1,2) = 0.3500000000000000D+01 |
| 642 |
|
|
dpars(1,3) = 0.3900000000000000D+01 |
| 643 |
|
|
dpars(1,4) = 0.1000000000000000D+01 |
| 644 |
|
|
dpars(1,5) = 0.0000000000000000D+00 |
| 645 |
|
|
dpars(1,6) = -0.6800000000000000D+00 |
| 646 |
|
|
dpars(1,7) = 0.7500000000000000D+00 |
| 647 |
|
|
dpars(1,8) = -0.1333333333333333D+01 |
| 648 |
|
|
dpars(1,9) = -0.6800000000000000D+00 |
| 649 |
|
|
dpars(1,10) = 0.7500000000000000D+00 |
| 650 |
|
|
dpars(1,11) = -0.1527241171296038D+01 |
| 651 |
|
|
dpars(1,12) = 0.5578188675490974D+01 |
| 652 |
|
|
dpars(1,13) = 0.6132971688727435D+01 |
| 653 |
|
|
|
| 654 |
|
|
dpars(2,1) = 0.3471540742235355D+01 |
| 655 |
|
|
dpars(2,2) = 0.4909500000000000D+01 |
| 656 |
|
|
dpars(2,3) = 0.5503000000000000D+01 |
| 657 |
|
|
dpars(2,4) = 0.8500000000000000D+00 |
| 658 |
|
|
dpars(2,5) = 0.3000000000000000D+00 |
| 659 |
|
|
dpars(2,6) = -0.3800000000000000D+00 |
| 660 |
|
|
dpars(2,7) = 0.2450000000000000D+00 |
| 661 |
|
|
dpars(2,8) = -0.5166666666666667D+00 |
| 662 |
|
|
dpars(2,9) = -0.3800000000000000D+00 |
| 663 |
|
|
dpars(2,10) = 0.2450000000000000D+00 |
| 664 |
|
|
dpars(2,11) = -0.1715828759323021D+00 |
| 665 |
|
|
dpars(2,12) = 0.1308624193974091D+01 |
| 666 |
|
|
dpars(2,13) = 0.7699032959082642D+00 |
| 667 |
|
|
|
| 668 |
|
|
gpars(1,1) = 0.1200000000000000D+02 |
| 669 |
|
|
gpars(1,2) = -0.3300000000000000D+01*23.06054E0_DP |
| 670 |
|
|
gpars(1,3) = 0.9358157767784574D+01 |
| 671 |
|
|
gpars(1,4) = -0.2793388616771698D+01*23.06054E0_DP |
| 672 |
|
|
gpars(1,5) = -0.3419999999999999D+00*23.06054E0_DP |
| 673 |
|
|
gpars(1,6) = 0.3902327808424106D-01*23.06054E0_DP |
| 674 |
|
|
gpars(1,7) = 0.7558829951858879D-02*23.06054E0_DP |
| 675 |
|
|
gpars(1,8) = 0.3090472511796849D-03*23.06054E0_DP |
| 676 |
|
|
gpars(1,9) = 0.8618226772941980D-01*23.06054E0_DP |
| 677 |
|
|
gpars(1,10) = 0.4341701445034724D-02*23.06054E0_DP |
| 678 |
|
|
gpars(1,11) = -0.3044398779375916D-03*23.06054E0_DP |
| 679 |
|
|
gpars(1,12) = 0.8618226772941980D-01*23.06054E0_DP |
| 680 |
|
|
gpars(1,13) = 0.4325981467602070D-02*23.06054E0_DP |
| 681 |
|
|
|
| 682 |
|
|
gpars(2,1) = 0.1200000000000000D+02 |
| 683 |
|
|
gpars(2,2) = -0.1850000000000000D+01*23.06054E0_DP |
| 684 |
|
|
gpars(2,3) = 0.9081433382788202D+01 |
| 685 |
|
|
gpars(2,4) = -0.1536837858573856D+01*23.06054E0_DP |
| 686 |
|
|
gpars(2,5) = -0.1850000000000000D+00*23.06054E0_DP |
| 687 |
|
|
gpars(2,6) = -0.1515954156009047D-01*23.06054E0_DP |
| 688 |
|
|
gpars(2,7) = -0.1478056600250295D-02*23.06054E0_DP |
| 689 |
|
|
gpars(2,8) = 0.0000000000000000D+00*23.06054E0_DP |
| 690 |
|
|
gpars(2,9) = 0.1526631307568407D-01*23.06054E0_DP |
| 691 |
|
|
gpars(2,10) = -0.1820707358322264D-01*23.06054E0_DP |
| 692 |
|
|
gpars(2,11) = -0.3714503267605675D-02*23.06054E0_DP |
| 693 |
|
|
gpars(2,12) = 0.1526631307568407D-01*23.06054E0_DP |
| 694 |
|
|
gpars(2,13) = 0.3239697893498678D-01*23.06054E0_DP |
| 695 |
|
|
|
| 696 |
|
|
ppars(1,1) = 0.2878207442141723D+01 |
| 697 |
|
|
ppars(1,2) = 0.4070400000000000D+01 |
| 698 |
|
|
ppars(1,3) = 0.3700000000000000D+01 |
| 699 |
|
|
ppars(1,4) = -0.8000000000000000D-01 |
| 700 |
|
|
ppars(1,5) = 0.0000000000000000D+00 |
| 701 |
|
|
ppars(1,6) = -0.8000000000000000D-01*23.06054E0_DP |
| 702 |
|
|
ppars(1,7) = 0.0000000000000000D+00*23.06054E0_DP |
| 703 |
|
|
ppars(1,8) = 0.7619231375231362D+00*23.06054E0_DP |
| 704 |
|
|
ppars(1,9) = -0.8333333333333333D+00*23.06054E0_DP |
| 705 |
|
|
ppars(1,10) = -0.1211483464993159D+00*23.06054E0_DP |
| 706 |
|
|
ppars(1,11) = -0.8000000000000000D-01*23.06054E0_DP |
| 707 |
|
|
ppars(1,12) = 0.0000000000000000D+00*23.06054E0_DP |
| 708 |
|
|
ppars(1,13) = 0.7619231375231362D+00*23.06054E0_DP |
| 709 |
|
|
ppars(1,14) = -0.8333333333333333D+00*23.06054E0_DP |
| 710 |
|
|
ppars(1,15) = -0.1096009851140349D+01*23.06054E0_DP |
| 711 |
|
|
ppars(1,16) = 0.2158417178555998D+01*23.06054E0_DP |
| 712 |
|
|
ppars(1,17) = -0.9128915709636862D+00*23.06054E0_DP |
| 713 |
|
|
ppars(1,18) = 0.0000000000000000D+00*23.06054E0_DP |
| 714 |
|
|
ppars(1,19) = 0.0000000000000000D+00*23.06054E0_DP |
| 715 |
|
|
ppars(1,20) = 0.0000000000000000D+00*23.06054E0_DP |
| 716 |
|
|
|
| 717 |
|
|
ppars(2,1) = 0.3471540742235355D+01 |
| 718 |
|
|
ppars(2,2) = 0.4909500000000000D+01 |
| 719 |
|
|
ppars(2,3) = 0.4230000000000000D+01 |
| 720 |
|
|
ppars(2,4) = -0.3000000000000000D-01 |
| 721 |
|
|
ppars(2,5) = 0.0000000000000000D+00 |
| 722 |
|
|
ppars(2,6) = -0.3000000000000000D-01*23.06054E0_DP |
| 723 |
|
|
ppars(2,7) = 0.0000000000000000D+00*23.06054E0_DP |
| 724 |
|
|
ppars(2,8) = 0.1102661976296813D+00*23.06054E0_DP |
| 725 |
|
|
ppars(2,9) = -0.8166666666666667D+00*23.06054E0_DP |
| 726 |
|
|
ppars(2,10) = 0.4072201316247714D-01*23.06054E0_DP |
| 727 |
|
|
ppars(2,11) = -0.3000000000000000D-01*23.06054E0_DP |
| 728 |
|
|
ppars(2,12) = 0.0000000000000000D+00*23.06054E0_DP |
| 729 |
|
|
ppars(2,13) = 0.1102661976296813D+00*23.06054E0_DP |
| 730 |
|
|
ppars(2,14) = -0.8166666666666667D+00*23.06054E0_DP |
| 731 |
|
|
ppars(2,15) = 0.3439976422630956D+01*23.06054E0_DP |
| 732 |
|
|
ppars(2,16) = -0.5105760527431719D+01*23.06054E0_DP |
| 733 |
|
|
ppars(2,17) = 0.2448028237231130D+01*23.06054E0_DP |
| 734 |
|
|
ppars(2,18) = 0.0000000000000000D+00*23.06054E0_DP |
| 735 |
|
|
ppars(2,19) = 0.0000000000000000D+00*23.06054E0_DP |
| 736 |
|
|
ppars(2,20) = 0.0000000000000000D+00*23.06054E0_DP |
| 737 |
|
|
|
| 738 |
|
|
return |
| 739 |
|
|
end subroutine initialize_glue |
| 740 |
|
|
|
| 741 |
|
|
subroutine get_dpars(atype, atmp) |
| 742 |
|
|
|
| 743 |
|
|
|
| 744 |
|
|
|
| 745 |
|
|
|
| 746 |
|
|
real( kind = DP ), dimension(13) :: atmp(13) |
| 747 |
|
|
integer :: atype, i, j |
| 748 |
|
|
|
| 749 |
|
|
do i = 1, n_glatypes |
| 750 |
|
|
if (atype.eq.glatype(i)) then |
| 751 |
|
|
do j = 1, 13 |
| 752 |
|
|
atmp(j) = dpars(i,j) |
| 753 |
|
|
enddo |
| 754 |
|
|
return |
| 755 |
|
|
endif |
| 756 |
|
|
enddo |
| 757 |
|
|
call error('GET_DPARS','Unknown atom type for force field') |
| 758 |
|
|
end subroutine get_dpars |
| 759 |
|
|
|
| 760 |
|
|
subroutine get_gpars(atype, atmp) |
| 761 |
|
|
|
| 762 |
|
|
|
| 763 |
|
|
double precision atmp(13) |
| 764 |
|
|
integer atype, i, j |
| 765 |
|
|
|
| 766 |
|
|
do i = 1, n_glatypes |
| 767 |
|
|
if (atype.eq.glatype(i)) then |
| 768 |
|
|
do j = 1, 13 |
| 769 |
|
|
atmp(j) = gpars(i,j) |
| 770 |
|
|
enddo |
| 771 |
|
|
return |
| 772 |
|
|
endif |
| 773 |
|
|
enddo |
| 774 |
|
|
|
| 775 |
|
|
|
| 776 |
|
|
call error('GET_GPARS','Unknown atom type for force field') |
| 777 |
|
|
|
| 778 |
|
|
end subroutine get_gpars |
| 779 |
|
|
|
| 780 |
|
|
subroutine get_ppars(atype, atmp) |
| 781 |
|
|
|
| 782 |
|
|
|
| 783 |
|
|
|
| 784 |
|
|
double precision atmp(20) |
| 785 |
|
|
integer atype, i, j |
| 786 |
|
|
|
| 787 |
|
|
do i = 1, n_glatypes |
| 788 |
|
|
if (atype.eq.glatype(i)) then |
| 789 |
|
|
do j = 1, 20 |
| 790 |
|
|
atmp(j) = ppars(i,j) |
| 791 |
|
|
enddo |
| 792 |
|
|
return |
| 793 |
|
|
endif |
| 794 |
|
|
enddo |
| 795 |
|
|
|
| 796 |
|
|
call error('GET_GPARS','Unknown atom type for force field') |
| 797 |
|
|
|
| 798 |
|
|
end subroutine get_ppars |
| 799 |
|
|
|
| 800 |
|
|
subroutine rh(r, rho, drho, d2rho, g_dpars) |
| 801 |
|
|
|
| 802 |
|
|
! returns the density function rho(r) and its first two derivatives |
| 803 |
|
|
! at distance r. |
| 804 |
|
|
! |
| 805 |
|
|
! Order of the dpars array: |
| 806 |
|
|
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
| 807 |
|
|
! RRD,RRB,RRC,RHOD,RHOA,R1I,R2I,R3I,R1II,R2II,R3II,R2III,R3III |
| 808 |
|
|
|
| 809 |
|
|
|
| 810 |
|
|
double precision r, rho, drho, d2rho,g_dpars(13) |
| 811 |
|
|
double precision x |
| 812 |
|
|
|
| 813 |
|
|
if (r.ge.g_dpars(3)) then |
| 814 |
|
|
! after cut radius it is all zero : |
| 815 |
|
|
rho = 0.E0_DP |
| 816 |
|
|
drho = 0.E0_DP |
| 817 |
|
|
d2rho = 0.E0_DP |
| 818 |
|
|
else if (r.ge.g_dpars(2)) then |
| 819 |
|
|
! region iii (release) with a spline : |
| 820 |
|
|
x = r - g_dpars(3) |
| 821 |
|
|
rho = (x**2) * (g_dpars(12) + x*g_dpars(13)) |
| 822 |
|
|
drho = x * (2.E0_DP*g_dpars(12) + x*3.E0_DP*g_dpars(13)) |
| 823 |
|
|
d2rho = 2.E0_DP*g_dpars(12) + x*6.E0_DP*g_dpars(13) |
| 824 |
|
|
else if (r.ge.g_dpars(1)) then |
| 825 |
|
|
! region ii (sustain) with a spline : |
| 826 |
|
|
x = r - g_dpars(1) |
| 827 |
|
|
rho = g_dpars(4) + x*(g_dpars(9) + x*(g_dpars(10) + x*g_dpars(11))) |
| 828 |
|
|
drho = g_dpars(9) + x*(2.E0_DP*g_dpars(10) + x*3.E0_DP*g_dpars(11)) |
| 829 |
|
|
d2rho = 2.E0_DP*g_dpars(10) + x*6.E0_DP*g_dpars(11) |
| 830 |
|
|
else |
| 831 |
|
|
! region i (decay) with a spline : |
| 832 |
|
|
x = r - g_dpars(1) |
| 833 |
|
|
rho = g_dpars(4) + x*(g_dpars(6) + x*(g_dpars(7) + x*g_dpars(8))) |
| 834 |
|
|
drho = g_dpars(6) + x*(2.E0_DP*g_dpars(7) + x*3.E0_DP*g_dpars(8)) |
| 835 |
|
|
d2rho = 2.E0_DP*g_dpars(7) + x*6.E0_DP*g_dpars(8) |
| 836 |
|
|
endif |
| 837 |
|
|
|
| 838 |
|
|
return |
| 839 |
|
|
end subroutine rh |
| 840 |
|
|
|
| 841 |
|
|
subroutine uu(dens, u, u1, u2, g_gpars) |
| 842 |
|
|
|
| 843 |
|
|
! returns the function u(n) and its two first derivatives at n=dens |
| 844 |
|
|
! |
| 845 |
|
|
! Order of the gpars array: |
| 846 |
|
|
! 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 |
| 847 |
|
|
! DB, UB,DSW,B0I,B1I,B2I,B3I,B4I,B2II,B3II,B4II,B2III,B3III |
| 848 |
|
|
|
| 849 |
|
|
double precision dens, u, u1, u2, g_gpars(13) |
| 850 |
|
|
double precision x |
| 851 |
|
|
|
| 852 |
|
|
if (dens.gt.g_gpars(1)) then |
| 853 |
|
|
! region iii |
| 854 |
|
|
x = dens - g_gpars(1) |
| 855 |
|
|
u = g_gpars(2) + (x**2) * (g_gpars(12) + x*g_gpars(13)) |
| 856 |
|
|
u1 = x*(2.E0_DP*g_gpars(12) + x*3.E0_DP*g_gpars(13)) |
| 857 |
|
|
u2 = 2.E0_DP*g_gpars(12) + x*6.E0_DP*g_gpars(13) |
| 858 |
|
|
else if (dens.gt.g_gpars(3)) then |
| 859 |
|
|
! region ii |
| 860 |
|
|
x = dens - g_gpars(1) |
| 861 |
|
|
u = g_gpars(2) + (x**2) * (g_gpars(9) + & |
| 862 |
|
|
x*(g_gpars(10) + x*g_gpars(11))) |
| 863 |
|
|
u1 = x*(2.E0_DP*g_gpars(9) + x*(3.E0_DP*g_gpars(10) + x*4.E0_DP*g_gpars(11))) |
| 864 |
|
|
u2 = 2.E0_DP*g_gpars(9) + x*(6.E0_DP*g_gpars(10) + x*12.E0_DP*g_gpars(11)) |
| 865 |
|
|
else |
| 866 |
|
|
! region i |
| 867 |
|
|
x = dens - g_gpars(3) |
| 868 |
|
|
u = g_gpars(4) + x*(g_gpars(5) + x*(g_gpars(6) + & |
| 869 |
|
|
x*(g_gpars(7) + x*g_gpars(8)))) |
| 870 |
|
|
u1 = g_gpars(5) + x*(2.E0_DP*g_gpars(6) + x*(3.E0_DP*g_gpars(7) & |
| 871 |
|
|
+ x*4.E0_DP*g_gpars(8))) |
| 872 |
|
|
u2 = 2.E0_DP*g_gpars(6) + x*(6.E0_DP*g_gpars(7) + x*12.E0_DP*g_gpars(8)) |
| 873 |
|
|
endif |
| 874 |
|
|
return |
| 875 |
|
|
end subroutine uu |
| 876 |
|
|
|
| 877 |
|
|
subroutine v2(r, phi, dphi, d2phi, g_ppars) |
| 878 |
|
|
|
| 879 |
|
|
! returns the potential and its first two derivatives at distance r |
| 880 |
|
|
! |
| 881 |
|
|
! Order of the ppars array: |
| 882 |
|
|
! |
| 883 |
|
|
! 1,2, 3, 4 , 5 , 6 , 7 , 8 , 9 , 10, 11 , 12 , 13 , 14 , 15 , 16 , 17 , |
| 884 |
|
|
! D,A,RC,PHI1,PHI2,A0I,A1I,A2I,A3I,A4I,A0II,A1II,A2II,A3II,A4II,A5II,A6II, |
| 885 |
|
|
! |
| 886 |
|
|
! 18 , 19 , 20 |
| 887 |
|
|
! A3III,A4III,A5III |
| 888 |
|
|
|
| 889 |
|
|
double precision r, phi, dphi, d2phi, g_ppars(20) |
| 890 |
|
|
double precision x |
| 891 |
|
|
|
| 892 |
|
|
if (r.ge.g_ppars(3)) then |
| 893 |
|
|
phi = 0.E0_DP |
| 894 |
|
|
dphi = 0.E0_DP |
| 895 |
|
|
d2phi = 0.E0_DP |
| 896 |
|
|
else if (r.ge.g_ppars(2)) then |
| 897 |
|
|
! region iii, after second neighbours. |
| 898 |
|
|
! this works only if rc.gt.a, i.e. when the potential is |
| 899 |
|
|
! a true second neighbours potential ; otherwise control |
| 900 |
|
|
! passes to region ii. |
| 901 |
|
|
x = r - g_ppars(3) |
| 902 |
|
|
phi = (x**3) * (g_ppars(20)*x**2 + g_ppars(19)*x + g_ppars(18)) |
| 903 |
|
|
dphi = (x**2) * (5.E0_DP*g_ppars(20)*x**2 + 4.E0_DP*g_ppars(19)*x + & |
| 904 |
|
|
3.E0_DP*g_ppars(18)) |
| 905 |
|
|
d2phi = x * (20.E0_DP*g_ppars(20)*x**2 + 12.E0_DP*g_ppars(19)*x & |
| 906 |
|
|
+ 6.E0_DP*g_ppars(18)) |
| 907 |
|
|
else if (r.ge.g_ppars(1)) then |
| 908 |
|
|
! region ii, between first and second neighbours. |
| 909 |
|
|
x = r - g_ppars(1) |
| 910 |
|
|
phi = g_ppars(11) + x*(g_ppars(12) + x*(g_ppars(13) + & |
| 911 |
|
|
x*(g_ppars(14) + x*(g_ppars(15) + x*(g_ppars(16) & |
| 912 |
|
|
+ x*g_ppars(17)))))) |
| 913 |
|
|
dphi = g_ppars(12) + x*(2.E0_DP*g_ppars(13) + x*(3.E0_DP*g_ppars(14) + & |
| 914 |
|
|
x*(4.E0_DP*g_ppars(15) + x*(5.E0_DP*g_ppars(16) + x*6.E0_DP*g_ppars(17))))) |
| 915 |
|
|
d2phi = 2.E0_DP*g_ppars(13) + x*(6.E0_DP*g_ppars(14) + x*(12.E0_DP*g_ppars(15) + & |
| 916 |
|
|
x*(20.E0_DP*g_ppars(16) + x*30.E0_DP*g_ppars(17)))) |
| 917 |
|
|
else |
| 918 |
|
|
! region i, before first neighbours. |
| 919 |
|
|
x = r - g_ppars(1) |
| 920 |
|
|
phi = g_ppars(6) + x*(g_ppars(7) + x*(g_ppars(8) + & |
| 921 |
|
|
x*(g_ppars(9) + x*g_ppars(10)))) |
| 922 |
|
|
dphi = g_ppars(7) + x*(2.E0_DP*g_ppars(8) + x*(3.E0_DP*g_ppars(9) & |
| 923 |
|
|
+ x*4.E0_DP*g_ppars(10))) |
| 924 |
|
|
d2phi = 2.E0_DP*(g_ppars(8) + x*(3.E0_DP*g_ppars(9) + & |
| 925 |
|
|
x*6.E0_DP*g_ppars(10))) |
| 926 |
|
|
endif |
| 927 |
|
|
return |
| 928 |
|
|
end subroutine v2 |
| 929 |
|
|
|
| 930 |
|
|
subroutine mass_weight() |
| 931 |
|
|
integer ia, ja, dim, dim2, idim, idim2 |
| 932 |
|
|
real( kind = DP ) :: mt, m1, m2, wt |
| 933 |
|
|
|
| 934 |
|
|
|
| 935 |
|
|
do ia = 1, natoms |
| 936 |
|
|
m1 = mass(ia) |
| 937 |
|
|
do ja = 1, natoms |
| 938 |
|
|
m2 = mass(ja) |
| 939 |
|
|
wt = 1.0E0_DP/dsqrt(m1*m2) |
| 940 |
|
|
do dim = 1, 3 |
| 941 |
|
|
idim = 3 * (ia-1) + dim |
| 942 |
|
|
do dim2 = 1, 3 |
| 943 |
|
|
idim2 = 3 * (ja-1) + dim2 |
| 944 |
|
|
d(idim,idim2) = d(idim,idim2)*wt |
| 945 |
|
|
enddo |
| 946 |
|
|
enddo |
| 947 |
|
|
enddo |
| 948 |
|
|
enddo |
| 949 |
|
|
|
| 950 |
|
|
end subroutine mass_weight |
| 951 |
|
|
|
| 952 |
|
|
|
| 953 |
|
|
|
| 954 |
|
|
|
| 955 |
|
|
|
| 956 |
|
|
|
| 957 |
|
|
end module glue_module |
