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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 1.15 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @version $Id: do_Forces.F90,v 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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module do_Forces |
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use force_globals |
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use dipole_dipole |
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use reaction_field |
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use gb_pair |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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#define __FORTRAN90 |
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#include "fForceField.h" |
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logical, save :: do_forces_initialized = .false. |
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logical, save :: do_forces_initialized = .false., haveRlist = .false. |
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logical, save :: havePolicies = .false. |
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logical, save :: FF_uses_LJ |
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logical, save :: FF_uses_sticky |
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logical, save :: FF_uses_dipoles |
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logical, save :: FF_uses_GB |
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logical, save :: FF_uses_EAM |
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real(kind=dp), save :: rlist, rlistsq |
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|
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public :: init_FF |
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public :: do_force_loop |
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public :: setRlistDF |
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contains |
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subroutine setRlistDF( this_rlist ) |
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|
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real(kind=dp) :: this_rlist |
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|
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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|
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haveRlist = .true. |
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if( havePolicies ) do_forces_initialized = .true. |
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end subroutine setRlistDF |
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|
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
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integer, intent(in) :: LJMIXPOLICY |
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!! check to make sure the FF_uses_RF setting makes sense |
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if (FF_uses_dipoles) then |
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rrf = getRrf() |
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rt = getRt() |
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call initialize_dipole(rrf, rt) |
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if (FF_uses_RF) then |
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dielect = getDielect() |
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call initialize_rf(rrf, rt, dielect) |
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call initialize_rf(dielect) |
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endif |
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else |
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if (FF_uses_RF) then |
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thisStat = -1 |
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return |
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endif |
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endif |
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endif |
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if (FF_uses_LJ) then |
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call getRcut(rcut) |
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select case (LJMIXPOLICY) |
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case (LB_MIXING_RULE) |
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call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
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call init_lj_FF(LB_MIXING_RULE, my_status) |
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case (EXPLICIT_MIXING_RULE) |
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call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
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call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
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case default |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
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thisStat = -1 |
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endif |
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endif |
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do_forces_initialized = .true. |
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havePolicies = .true. |
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if( haveRlist ) do_forces_initialized = .true. |
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end subroutine init_FF |
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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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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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real( kind = DP ) :: rijsq |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i |
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integer :: listerror, error |
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integer :: localError |
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real(kind=dp) :: listSkin = 1.0 |
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!! initialize local variables |
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#ifdef IS_MPI |
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natoms = nlocal |
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#endif |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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call checkNeighborList(nlocal, q, listSkin, update_nlist) |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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else |
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!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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call checkNeighborList(nlocal, q, listSkin, update_nlist) |
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endif |
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#ifdef IS_MPI |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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if (rijsq < rlistsq) then |
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if (rijsq < rlistsq) then |
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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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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot_local) |
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endif |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot_local) |
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endif |
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enddo inner |
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enddo |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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if (rijsq < rlistsq) then |
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if (rijsq < rlistsq) then |
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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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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
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u_l, A, f, t, pot) |
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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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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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if (tagRow(i) .eq. tagColumn(j)) then |
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endif |
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endif |
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end subroutine do_pair |
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real (kind = dp), dimension(3) :: q_i |
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real (kind = dp), dimension(3) :: q_j |
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real ( kind = dp ), intent(out) :: r_sq |
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real( kind = dp ) :: d(3) |
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real( kind = dp ) :: d_old(3) |
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real( kind = dp ) :: d(3), scaled(3) |
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integer i |
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d(1:3) = q_j(1:3) - q_i(1:3) |
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d_old = d |
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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if( .not.boxIsOrthorhombic ) then |
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! calc the scaled coordinates. |
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scaled = matmul(HmatInv, d) |
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! wrap the scaled coordinates |
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scaled = scaled - anint(scaled) |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d = matmul(Hmat,scaled) |
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else |
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! calc the scaled coordinates. |
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do i = 1, 3 |
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scaled(i) = d(i) * HmatInv(i,i) |
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! wrap the scaled coordinates |
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scaled(i) = scaled(i) - anint(scaled(i)) |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d(i) = scaled(i)*Hmat(i,i) |
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enddo |
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endif |
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endif |
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r_sq = dot_product(d,d) |
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end subroutine get_interatomic_vector |
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subroutine check_initialization(error) |
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integer, intent(out) :: error |
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