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Comparing branches/new_design/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1874 by gezelter, Thu Dec 9 20:27:45 2004 UTC vs.
Revision 1875 by gezelter, Thu Dec 9 20:42:47 2004 UTC

# Line 4 | Line 4
4  
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: doForces.F90,v 1.5.2.1 2004-12-09 20:27:45 gezelter Exp $, $Date: 2004-12-09 20:27:45 $, $Name: not supported by cvs2svn $, $Revision: 1.5.2.1 $
7 > !! @version $Id: doForces.F90,v 1.5.2.2 2004-12-09 20:42:47 gezelter Exp $, $Date: 2004-12-09 20:42:47 $, $Name: not supported by cvs2svn $, $Revision: 1.5.2.2 $
8  
9   module doForces
10    use force_globals
# Line 396 | Line 396 | contains
396  
397    !! Does force loop over i,j pairs. Calls do_pair to calculates forces.
398    !------------------------------------------------------------->
399 <  subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
399 >  subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
400         do_pot_c, do_stress_c, error)
401      !! Position array provided by C, dimensioned by getNlocal
402      real ( kind = dp ), dimension(3, nLocal) :: q
# Line 405 | Line 405 | contains
405      !! Rotation Matrix for each long range particle in simulation.
406      real( kind = dp), dimension(9, nLocal) :: A    
407      !! Unit vectors for dipoles (lab frame)
408 <    real( kind = dp ), dimension(3,nLocal) :: u_l
408 >    real( kind = dp ), dimension(9,nLocal) :: eFrame
409      !! Force array provided by C, dimensioned by getNlocal
410      real ( kind = dp ), dimension(3,nLocal) :: f
411      !! Torsion array provided by C, dimensioned by getNlocal
# Line 480 | Line 480 | contains
480      call gather(q_group, q_group_Col, plan_group_col_3d)
481          
482      if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
483 <       call gather(u_l, u_l_Row, plan_atom_row_3d)
484 <       call gather(u_l, u_l_Col, plan_atom_col_3d)
483 >       call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
484 >       call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
485        
486         call gather(A, A_Row, plan_atom_row_rotation)
487         call gather(A, A_Col, plan_atom_col_rotation)
# Line 627 | Line 627 | contains
627   #ifdef IS_MPI                      
628                           call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
629                                rgrpsq, d_grp, do_pot, do_stress, &
630 <                              u_l, A, f, t, pot_local)
630 >                              eFrame, A, f, t, pot_local)
631   #else
632                           call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
633                                rgrpsq, d_grp, do_pot, do_stress, &
634 <                              u_l, A, f, t, pot)
634 >                              eFrame, A, f, t, pot)
635   #endif                                              
636                        else
637   #ifdef IS_MPI                      
638                           call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
639                                do_pot, &
640 <                              u_l, A, f, t, pot_local, vpair, fpair)
640 >                              eFrame, A, f, t, pot_local, vpair, fpair)
641   #else
642                           call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
643                                do_pot,  &
644 <                              u_l, A, f, t, pot, vpair, fpair)
644 >                              eFrame, A, f, t, pot, vpair, fpair)
645   #endif
646  
647                           vij = vij + vpair
# Line 794 | Line 794 | contains
794                  
795                  !! The reaction field needs to include a self contribution
796                  !! to the field:
797 <                call accumulate_self_rf(i, mu_i, u_l)
797 >                call accumulate_self_rf(i, mu_i, eFrame)
798                  !! Get the reaction field contribution to the
799                  !! potential and torques:
800 <                call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
800 >                call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
801   #ifdef IS_MPI
802                  pot_local = pot_local + rfpot
803   #else
# Line 837 | Line 837 | contains
837    end subroutine do_force_loop
838    
839    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
840 <       u_l, A, f, t, pot, vpair, fpair)
840 >       eFrame, A, f, t, pot, vpair, fpair)
841  
842      real( kind = dp ) :: pot, vpair, sw
843      real( kind = dp ), dimension(3) :: fpair
844      real( kind = dp ), dimension(nLocal)   :: mfact
845 <    real( kind = dp ), dimension(3,nLocal) :: u_l
845 >    real( kind = dp ), dimension(9,nLocal) :: eFrame
846      real( kind = dp ), dimension(9,nLocal) :: A
847      real( kind = dp ), dimension(3,nLocal) :: f
848      real( kind = dp ), dimension(3,nLocal) :: t
# Line 888 | Line 888 | contains
888        
889         if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
890            call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
891 <               pot, u_l, f, t, do_pot)
891 >               pot, eFrame, f, t, do_pot)
892            if (FF_uses_RF .and. SIM_uses_RF) then
893 <             call accumulate_rf(i, j, r, u_l, sw)
894 <             call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
893 >             call accumulate_rf(i, j, r, eFrame, sw)
894 >             call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
895            endif
896         endif
897  
# Line 912 | Line 912 | contains
912         if ( PropertyMap(me_i)%is_GayBerne .and. &
913              PropertyMap(me_j)%is_GayBerne) then
914            call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
915 <               pot, u_l, f, t, do_pot)
915 >               pot, A, f, t, do_pot)
916         endif
917        
918      endif
# Line 939 | Line 939 | contains
939    end subroutine do_pair
940  
941    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
942 <       do_pot, do_stress, u_l, A, f, t, pot)
942 >       do_pot, do_stress, eFrame, A, f, t, pot)
943  
944     real( kind = dp ) :: pot, sw
945 <   real( kind = dp ), dimension(3,nLocal) :: u_l
945 >   real( kind = dp ), dimension(9,nLocal) :: eFrame
946     real (kind=dp), dimension(9,nLocal) :: A
947     real (kind=dp), dimension(3,nLocal) :: f
948     real (kind=dp), dimension(3,nLocal) :: t
# Line 1057 | Line 1057 | contains
1057     q_group_Row = 0.0_dp
1058     q_group_Col = 0.0_dp  
1059    
1060 <   u_l_Row = 0.0_dp
1061 <   u_l_Col = 0.0_dp
1060 >   eFrame_Row = 0.0_dp
1061 >   eFrame_Col = 0.0_dp
1062    
1063     A_Row = 0.0_dp
1064     A_Col = 0.0_dp
# Line 1233 | Line 1233 | end module doForces
1233  
1234   end subroutine initFortranFF
1235  
1236 <  subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1236 >  subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, &
1237         do_pot_c, do_stress_c, error)
1238        
1239         use definitions, ONLY: dp
# Line 1246 | Line 1246 | end module doForces
1246      !! Rotation Matrix for each long range particle in simulation.
1247      real( kind = dp), dimension(9, nLocal) :: A    
1248      !! Unit vectors for dipoles (lab frame)
1249 <    real( kind = dp ), dimension(3,nLocal) :: u_l
1249 >    real( kind = dp ), dimension(9,nLocal) :: eFrame
1250      !! Force array provided by C, dimensioned by getNlocal
1251      real ( kind = dp ), dimension(3,nLocal) :: f
1252      !! Torsion array provided by C, dimensioned by getNlocal
# Line 1258 | Line 1258 | end module doForces
1258      logical ( kind = 2) :: do_pot_c, do_stress_c
1259      integer :: error
1260      
1261 <    call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1261 >    call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
1262         do_pot_c, do_stress_c, error)
1263        
1264   end subroutine doForceloop

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