1 |
chuckv |
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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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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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! 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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#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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! 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 |
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if (rijsq < rcutsq) then |
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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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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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!! 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 |
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rho_col(j) = rho_col(j) + ptmp |
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#else |
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! density at site j depends on type of atom at site i |
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rho(j) = rho(j) + ptmp |
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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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#ifdef MPI |
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rho_row(i) = rho_row(i) + ptmp |
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#else |
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! density at site i depends on type of atom at site j |
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rho(i) = rho(i) + ptmp |
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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 |
263 |
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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_glue_dens |
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subroutine calc_glue_forces(nmflag,pot) |
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274 |
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#ifdef MPI |
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real( kind = DP ), dimension(nlocal) :: frho |
276 |
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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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279 |
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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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283 |
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real( kind = DP ), dimension(nlocal) :: d2frhodrhodrho |
284 |
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real( kind = DP ), dimension(nrow) :: d2frhodrhodrho_row |
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real( kind = DP ), dimension(ncol) :: d2frhodrhodrho_col |
286 |
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real( kind = DP ), dimension(3,ncol) :: efr |
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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 |
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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 |
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real( kind = DP ) :: rha, drha, d2rha, pha, dpha, d2pha |
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real( kind = DP ) :: rhb, drhb, d2rhb, phb, dphb, d2phb |
304 |
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307 |
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308 |
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real( kind = DP ) :: drhoidr, drhojdr, d2rhoidrdr, d2rhojdrdr |
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real( kind = DP ) :: dvpdr, drdx1, d2vpdrdr, d2 |
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real( kind = DP ) :: kt1, kt2, kt3, ktmp |
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312 |
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integer :: i, j, dim, atype1, atype2, idim, jdim, dim2, idim2, jdim2 |
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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 |
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call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col) |
380 |
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endif |
381 |
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#endif |
382 |
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383 |
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do i = 1, nrow |
384 |
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JBEG = POINT(i) |
385 |
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JEND = POINT(i+1) - 1 |
386 |
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! check thiat molecule i has neighbors |
387 |
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if (jbeg .le. jend) then |
388 |
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#ifdef MPI |
389 |
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atype1 = ident_row(i) |
390 |
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rxi = q_row(1,i) |
391 |
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ryi = q_row(2,i) |
392 |
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rzi = q_row(3,i) |
393 |
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#else |
394 |
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atype1 = ident(i) |
395 |
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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 |