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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 1.82 2006-05-17 19:54:26 gezelter Exp $, $Date: 2006-05-17 19:54:26 $, $Name: not supported by cvs2svn $, $Revision: 1.82 $ |
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!! @version $Id: doForces.F90,v 1.84 2006-07-03 13:18:43 chrisfen Exp $, $Date: 2006-07-03 13:18:43 $, $Name: not supported by cvs2svn $, $Revision: 1.84 $ |
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module doForces |
89 |
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logical, save :: haveElectrostaticSummationMethod = .false. |
90 |
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logical, save :: haveCutoffPolicy = .false. |
91 |
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logical, save :: VisitCutoffsAfterComputing = .false. |
92 |
+ |
logical, save :: do_box_dipole = .false. |
93 |
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|
94 |
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logical, save :: FF_uses_DirectionalAtoms |
95 |
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logical, save :: FF_uses_Dipoles |
118 |
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public :: setCutoffs |
119 |
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public :: cWasLame |
120 |
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public :: setElectrostaticMethod |
121 |
+ |
public :: setBoxDipole |
122 |
+ |
public :: getBoxDipole |
123 |
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public :: setCutoffPolicy |
124 |
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public :: setSkinThickness |
125 |
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public :: do_force_loop |
150 |
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end type gtypeCutoffs |
151 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
152 |
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|
153 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
154 |
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155 |
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contains |
156 |
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|
614 |
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615 |
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end subroutine setCutoffPolicy |
616 |
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|
617 |
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subroutine setBoxDipole() |
618 |
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|
619 |
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do_box_dipole = .true. |
620 |
+ |
|
621 |
+ |
end subroutine setBoxDipole |
622 |
+ |
|
623 |
+ |
subroutine getBoxDipole( box_dipole ) |
624 |
+ |
|
625 |
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real(kind=dp), intent(inout), dimension(3) :: box_dipole |
626 |
+ |
|
627 |
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box_dipole = boxDipole |
628 |
+ |
|
629 |
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end subroutine getBoxDipole |
630 |
+ |
|
631 |
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subroutine setElectrostaticMethod( thisESM ) |
632 |
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|
633 |
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integer, intent(in) :: thisESM |
654 |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
655 |
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SIM_uses_PBC = SimUsesPBC() |
656 |
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SIM_uses_SC = SimUsesSC() |
657 |
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657 |
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|
658 |
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haveSIMvariables = .true. |
659 |
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|
660 |
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return |
828 |
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integer :: loopStart, loopEnd, loop |
829 |
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integer :: iHash |
830 |
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integer :: i1 |
831 |
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831 |
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|
832 |
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!! the variables for the box dipole moment |
833 |
> |
#ifdef IS_MPI |
834 |
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integer :: pChgCount_local |
835 |
> |
integer :: nChgCount_local |
836 |
> |
real(kind=dp) :: pChg_local |
837 |
> |
real(kind=dp) :: nChg_local |
838 |
> |
real(kind=dp), dimension(3) :: pChgPos_local |
839 |
> |
real(kind=dp), dimension(3) :: nChgPos_local |
840 |
> |
real(kind=dp), dimension(3) :: dipVec_local |
841 |
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#endif |
842 |
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integer :: pChgCount |
843 |
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integer :: nChgCount |
844 |
> |
real(kind=dp) :: pChg |
845 |
> |
real(kind=dp) :: nChg |
846 |
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real(kind=dp) :: chg_value |
847 |
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real(kind=dp), dimension(3) :: pChgPos |
848 |
> |
real(kind=dp), dimension(3) :: nChgPos |
849 |
> |
real(kind=dp), dimension(3) :: dipVec |
850 |
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real(kind=dp), dimension(3) :: chgVec |
851 |
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|
852 |
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!! initialize box dipole variables |
853 |
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if (do_box_dipole) then |
854 |
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#ifdef IS_MPI |
855 |
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pChg_local = 0.0_dp |
856 |
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nChg_local = 0.0_dp |
857 |
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pChgCount_local = 0 |
858 |
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nChgCount_local = 0 |
859 |
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do i=1, 3 |
860 |
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pChgPos_local = 0.0_dp |
861 |
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nChgPos_local = 0.0_dp |
862 |
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dipVec_local = 0.0_dp |
863 |
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enddo |
864 |
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#endif |
865 |
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pChg = 0.0_dp |
866 |
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nChg = 0.0_dp |
867 |
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pChgCount = 0 |
868 |
+ |
nChgCount = 0 |
869 |
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chg_value = 0.0_dp |
870 |
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|
871 |
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do i=1, 3 |
872 |
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pChgPos(i) = 0.0_dp |
873 |
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nChgPos(i) = 0.0_dp |
874 |
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dipVec(i) = 0.0_dp |
875 |
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chgVec(i) = 0.0_dp |
876 |
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boxDipole(i) = 0.0_dp |
877 |
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enddo |
878 |
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endif |
879 |
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|
880 |
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!! initialize local variables |
881 |
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|
882 |
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#ifdef IS_MPI |
1258 |
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#endif |
1259 |
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endif |
1260 |
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enddo |
1261 |
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endif |
1262 |
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|
1263 |
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if (do_box_dipole) then |
1264 |
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#ifdef IS_MPI |
1265 |
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call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1266 |
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nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1267 |
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pChgCount_local, nChgCount_local) |
1268 |
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#else |
1269 |
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call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1270 |
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pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1271 |
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#endif |
1272 |
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endif |
1273 |
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enddo |
1274 |
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endif |
1275 |
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1275 |
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1276 |
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#ifdef IS_MPI |
1201 |
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1277 |
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if (do_pot) then |
1278 |
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#ifdef SINGLE_PRECISION |
1279 |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1280 |
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mpi_comm_world,mpi_err) |
1281 |
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#else |
1282 |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1283 |
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mpi_comm_world,mpi_err) |
1282 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1283 |
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mpi_sum, mpi_comm_world,mpi_err) |
1284 |
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#endif |
1285 |
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endif |
1286 |
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1298 |
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#endif |
1299 |
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endif |
1300 |
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1301 |
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if (do_box_dipole) then |
1302 |
+ |
|
1303 |
+ |
#ifdef SINGLE_PRECISION |
1304 |
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call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1305 |
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mpi_comm_world, mpi_err) |
1306 |
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call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1307 |
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mpi_comm_world, mpi_err) |
1308 |
+ |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1309 |
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mpi_comm_world, mpi_err) |
1310 |
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call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,& |
1311 |
+ |
mpi_comm_world, mpi_err) |
1312 |
+ |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, & |
1313 |
+ |
mpi_comm_world, mpi_err) |
1314 |
+ |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, & |
1315 |
+ |
mpi_comm_world, mpi_err) |
1316 |
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call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1317 |
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mpi_comm_world, mpi_err) |
1318 |
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#else |
1319 |
+ |
call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, & |
1320 |
+ |
mpi_comm_world, mpi_err) |
1321 |
+ |
call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, & |
1322 |
+ |
mpi_comm_world, mpi_err) |
1323 |
+ |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,& |
1324 |
+ |
mpi_sum, mpi_comm_world, mpi_err) |
1325 |
+ |
call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,& |
1326 |
+ |
mpi_sum, mpi_comm_world, mpi_err) |
1327 |
+ |
call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, & |
1328 |
+ |
mpi_sum, mpi_comm_world, mpi_err) |
1329 |
+ |
call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, & |
1330 |
+ |
mpi_sum, mpi_comm_world, mpi_err) |
1331 |
+ |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, & |
1332 |
+ |
mpi_sum, mpi_comm_world, mpi_err) |
1333 |
+ |
#endif |
1334 |
+ |
|
1335 |
+ |
endif |
1336 |
+ |
|
1337 |
+ |
#else |
1338 |
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|
1339 |
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if (do_stress) then |
1340 |
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tau = tau_Temp |
1342 |
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endif |
1343 |
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|
1344 |
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#endif |
1345 |
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1345 |
> |
|
1346 |
> |
if (do_box_dipole) then |
1347 |
> |
! first load the accumulated dipole moment (if dipoles were present) |
1348 |
> |
boxDipole(1) = dipVec(1) |
1349 |
> |
boxDipole(2) = dipVec(2) |
1350 |
> |
boxDipole(3) = dipVec(3) |
1351 |
> |
|
1352 |
> |
! now include the dipole moment due to charges |
1353 |
> |
! use the lesser of the positive and negative charge totals |
1354 |
> |
if (nChg .le. pChg) then |
1355 |
> |
chg_value = nChg |
1356 |
> |
else |
1357 |
> |
chg_value = pChg |
1358 |
> |
endif |
1359 |
> |
|
1360 |
> |
! find the average positions |
1361 |
> |
if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then |
1362 |
> |
pChgPos = pChgPos / pChgCount |
1363 |
> |
nChgPos = nChgPos / nChgCount |
1364 |
> |
endif |
1365 |
> |
|
1366 |
> |
! dipole is from the negative to the positive (physics notation) |
1367 |
> |
chgVec(1) = pChgPos(1) - nChgPos(1) |
1368 |
> |
chgVec(2) = pChgPos(2) - nChgPos(2) |
1369 |
> |
chgVec(3) = pChgPos(3) - nChgPos(3) |
1370 |
> |
|
1371 |
> |
boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value |
1372 |
> |
boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value |
1373 |
> |
boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value |
1374 |
> |
|
1375 |
> |
endif |
1376 |
> |
|
1377 |
|
end subroutine do_force_loop |
1378 |
|
|
1379 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1443 |
|
endif |
1444 |
|
|
1445 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1446 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1446 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1447 |
|
pot(VDW_POT), A, f, t, do_pot) |
1448 |
|
endif |
1449 |
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