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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.12 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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!! @version $Id: do_Forces.F90,v 1.13 2003-03-12 19:10:54 gezelter Exp $, $Date: 2003-03-12 19:10:54 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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use definitions |
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use forceGlobals |
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use atype_typedefs |
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use neighborLists |
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use lj |
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use neighborLists |
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use lj_FF |
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use sticky_FF |
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use dipole_dipole |
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use gb_FF |
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implicit none |
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PRIVATE |
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public :: do_force_loop |
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public :: do_force_loop |
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logical :: do_pot |
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logical :: do_stress |
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contains |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
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subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
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FFerror) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Magnitude dipole moment |
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real( kind = dp ), dimension(3,getNlocal()) :: mu |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: FFerror |
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#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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#endif |
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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integer :: j_start |
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq, rlist, rcut |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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! a rig that need to be fixed. |
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#ifdef IS_MPI |
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real( kind = dp ) :: pe_local |
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integer :: nlocal |
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#endif |
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integer :: nrow |
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integer :: natoms |
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integer :: neighborListSize |
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integer :: listerror |
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!! should we calculate the stress tensor |
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logical :: do_stress = .false. |
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FFerror = 0 |
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do_pot = do_pot_c |
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do_stress = do_stress_c |
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! Make sure we are properly initialized. |
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if (.not. isFFInit) then |
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call getRlist(rlist,rlistsq) |
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!! See if we need to update neighbor lists |
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call check(q, update_nlist) |
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call checkNeighborList(natoms, q, rcut, rlist, update_nlist) |
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!--------------WARNING........................... |
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! Zero variables, NOTE:::: Forces are zeroed in C |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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call expandNeighborList(nlocal, listerror) |
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if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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nlist = nlist + 1 |
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if (nlist > neighborListSize) then |
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call expandList(listerror) |
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call expandList(natoms, listerror) |
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if (listerror /= 0) then |
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FFerror = -1 |
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write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
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call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
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call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
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if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, rijsq, pot, f) |
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if ( is_LJ_i .and. is_LJ_j ) & |
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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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if ( is_DP_i .and. is_DP_j ) then |
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call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
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call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
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if (do_reaction_field) then |
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call accumulate_rf(i, j, r) |
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call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
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if ( is_Sticky_i .and. is_Sticky_j ) then |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t) |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, do_pot, do_stress) |
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endif |
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end subroutine get_interatomic_vector |
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subroutine zero_module_variables() |
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subroutine zero_work_arrays() |
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#ifdef IS_MPI |
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#ifndef IS_MPI |
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pe = 0.0E0_DP |
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tauTemp = 0.0_dp |
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fTemp = 0.0_dp |
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tTemp = 0.0_dp |
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#else |
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qRow = 0.0_dp |
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qCol = 0.0_dp |
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q_Row = 0.0_dp |
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q_Col = 0.0_dp |
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muRow = 0.0_dp |
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muCol = 0.0_dp |
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u_l_Row = 0.0_dp |
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u_l_Col = 0.0_dp |
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u_lRow = 0.0_dp |
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u_lCol = 0.0_dp |
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A_Row = 0.0_dp |
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A_Col = 0.0_dp |
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ARow = 0.0_dp |
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ACol = 0.0_dp |
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fRow = 0.0_dp |
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fCol = 0.0_dp |
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tRow = 0.0_dp |
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tCol = 0.0_dp |
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f_Row = 0.0_dp |
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f_Col = 0.0_dp |
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f_Temp = 0.0_dp |
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t_Row = 0.0_dp |
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t_Col = 0.0_dp |
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t_Temp = 0.0_dp |
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pot_Row = 0.0_dp |
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pot_Col = 0.0_dp |
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pot_Temp = 0.0_dp |
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eRow = 0.0_dp |
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eCol = 0.0_dp |
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eTemp = 0.0_dp |
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#endif |
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end subroutine zero_module_variables |
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tau_Temp = 0.0_dp |
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virial_Temp = 0.0_dp |
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end subroutine zero_work_arrays |
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!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
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!! We don't want 2 processors doing the same i j pair twice. |
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!! Also checks to see if i and j are the same particle. |
