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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.17 2005-05-17 22:35:01 chrisfen Exp $, $Date: 2005-05-17 22:35:01 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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!! @version $Id: doForces.F90,v 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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module doForces |
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
| 927 |
+ |
real ( kind = dp ) :: ebalance |
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integer :: me_i, me_j |
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|
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+ |
integer :: iMap |
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+ |
|
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r = sqrt(rijsq) |
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vpair = 0.0d0 |
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fpair(1:3) = 0.0d0 |
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me_j = atid(j) |
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#endif |
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|
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< |
! write(*,*) i, j, me_i, me_j |
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< |
|
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< |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
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> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
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|
| 946 |
< |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
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PropertyMap(me_j)%is_LennardJones ) then |
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< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
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< |
endif |
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< |
|
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> |
if ( iand(iMap, LJ_PAIR).ne.0 ) then |
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> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
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endif |
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|
| 950 |
< |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
| 950 |
> |
if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
| 951 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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> |
pot, eFrame, f, t, do_pot) |
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|
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if (PropertyMap(me_i)%is_Electrostatic .and. & |
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PropertyMap(me_j)%is_Electrostatic) then |
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< |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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< |
pot, eFrame, f, t, do_pot) |
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endif |
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< |
|
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< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
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> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
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if ( PropertyMap(me_i)%is_Dipole .and. & |
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PropertyMap(me_j)%is_Dipole) then |
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if (FF_uses_RF .and. SIM_uses_RF) then |
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endif |
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endif |
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|
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if (FF_uses_Sticky .and. SIM_uses_sticky) then |
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if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
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call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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|
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if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
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call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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|
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if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
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call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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|
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if (FF_uses_StickyPower .and. SIM_uses_stickypower) then |
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if ( PropertyMap(me_i)%is_StickyPower .and. & |
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PropertyMap(me_j)%is_StickyPower) then |
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call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
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call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
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if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
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call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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|
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if ( PropertyMap(me_i)%is_GayBerne .and. & |
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PropertyMap(me_j)%is_GayBerne) then |
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call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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< |
|
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if ( iand(iMap, EAM_PAIR).ne.0 ) then |
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call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
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do_pot) |
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endif |
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|
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< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
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< |
|
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if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
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< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
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do_pot) |
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endif |
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|
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if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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endif |
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|
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< |
|
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! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
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|
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if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
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if ( PropertyMap(me_i)%is_Shape .and. & |
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PropertyMap(me_j)%is_Shape ) then |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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< |
pot, A, f, t, do_pot) |
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< |
endif |
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< |
if ( (PropertyMap(me_i)%is_Shape .and. & |
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< |
PropertyMap(me_j)%is_LennardJones) .or. & |
| 1018 |
< |
(PropertyMap(me_i)%is_LennardJones .and. & |
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< |
PropertyMap(me_j)%is_Shape) ) then |
| 1020 |
< |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1021 |
< |
pot, A, f, t, do_pot) |
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< |
endif |
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> |
if ( iand(iMap, SHAPE_LJ).ne.0 ) then |
| 996 |
> |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 997 |
> |
pot, A, f, t, do_pot) |
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endif |
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< |
|
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> |
|
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end subroutine do_pair |
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subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
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real ( kind = dp ) :: r, rc |
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real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1016 |
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|
| 1017 |
< |
logical :: is_EAM_i, is_EAM_j |
| 1043 |
< |
|
| 1044 |
< |
integer :: me_i, me_j |
| 1045 |
< |
|
| 1046 |
< |
|
| 1047 |
< |
r = sqrt(rijsq) |
| 1048 |
< |
if (SIM_uses_molecular_cutoffs) then |
| 1049 |
< |
rc = sqrt(rcijsq) |
| 1050 |
< |
else |
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< |
rc = r |
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< |
endif |
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< |
|
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> |
integer :: me_i, me_j, iMap |
| 1018 |
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|
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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me_j = atid(j) |
| 1025 |
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#endif |
| 1026 |
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|
| 1027 |
< |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
| 1064 |
< |
|
| 1065 |
< |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
| 1066 |
< |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1027 |
> |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
| 1028 |
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|
| 1029 |
+ |
if ( iand(iMap, EAM_PAIR).ne.0 ) then |
| 1030 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
| 1031 |
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endif |
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< |
|
| 1032 |
> |
|
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end subroutine do_prepair |
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