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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 1.20 2003-03-17 20:14:33 mmeineke Exp $, $Date: 2003-03-17 20:14:33 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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!! @version $Id: do_Forces.F90,v 1.21 2003-03-17 20:42:57 gezelter Exp $, $Date: 2003-03-17 20:42:57 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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module do_Forces |
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use simulation |
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use definitions |
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use sticky_pair |
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use dipole_dipole |
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use reaction_field |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fForceField.h" |
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type (ffstruct), public :: thisFF |
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logical, save :: do_forces_initialized = .false. |
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logical, save :: FF_uses_LJ |
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logical, save :: FF_uses_sticky |
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contains |
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subroutine init_FF(LJ_mix_policy, use_RF_c, thisStat) |
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logical(kind=2), intent(in) :: use_RF_c |
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logical :: use_RF_f |
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subroutine init_FF(setThisFF, thisStat) |
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type (ffstruct) :: setThisFF |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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character(len = 100) :: LJ_mix_Policy |
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integer, pointer :: MatchList(:) |
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!! Fortran's version of a cast: |
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use_RF_f = use_RF_c |
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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thisFF = setThisFF |
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!! Fortran's version of a cast: |
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FF_uses_RF = thisFF%use_RF |
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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deallocate(MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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!! check to make sure the use_RF setting makes sense |
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if (use_RF_f) then |
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!! check to make sure the FF_uses_RF setting makes sense |
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if (FF_uses_RF) then |
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if (FF_uses_dipoles) then |
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FF_uses_RF = .true. |
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call initialize_rf() |
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else |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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return |
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endif |
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endif |
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call init_lj_FF(LJ_mix_Policy, my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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call check_sticky_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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if (FF_uses_LJ) then |
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select case (thisFF%LJ_Mixing_Policy) |
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case (thisFF%LB_MIXING_RULE) |
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call init_lj_FF('LB', my_status) |
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case (thiFF%EXPLICIT_MIXING_RULE) |
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call init_lj_FF('Explicity, 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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return |
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end select |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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endif |
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if (FF_uses_sticky) then |
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call check_sticky_FF(my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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end if |
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endif |
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do_forces_initialized = .true. |
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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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a!-------------------------------------------------------------> |
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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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error) |
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!! Position array provided by C, dimensioned by getNlocal |
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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) |
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endif |
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endif |
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enddo inner |
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j = list(jnab) |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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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) |
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enddo |
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endif |
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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) |
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endif |
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endif |
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enddo inner |
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j = list(jnab) |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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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) |
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enddo |
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endif |
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end subroutine do_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t) |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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#endif |
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if (FF_uses_LJ .and. SimUsesLJ()) then |
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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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call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
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endif |
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if (FF_uses_dipoles .and. SimUsesDipoles()) then |
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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) |
