45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.83 2006-06-05 18:24:45 gezelter Exp $, $Date: 2006-06-05 18:24:45 $, $Name: not supported by cvs2svn $, $Revision: 1.83 $ |
48 |
> |
!! @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 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
89 |
|
logical, save :: haveElectrostaticSummationMethod = .false. |
90 |
|
logical, save :: haveCutoffPolicy = .false. |
91 |
|
logical, save :: VisitCutoffsAfterComputing = .false. |
92 |
+ |
logical, save :: do_box_dipole = .false. |
93 |
|
|
94 |
|
logical, save :: FF_uses_DirectionalAtoms |
95 |
|
logical, save :: FF_uses_Dipoles |
118 |
|
public :: setCutoffs |
119 |
|
public :: cWasLame |
120 |
|
public :: setElectrostaticMethod |
121 |
+ |
public :: setBoxDipole |
122 |
+ |
public :: getBoxDipole |
123 |
|
public :: setCutoffPolicy |
124 |
|
public :: setSkinThickness |
125 |
|
public :: do_force_loop |
150 |
|
end type gtypeCutoffs |
151 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
152 |
|
|
153 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
154 |
|
|
155 |
|
contains |
156 |
|
|
614 |
|
|
615 |
|
end subroutine setCutoffPolicy |
616 |
|
|
617 |
+ |
subroutine setBoxDipole() |
618 |
+ |
|
619 |
+ |
do_box_dipole = .true. |
620 |
+ |
|
621 |
+ |
end subroutine setBoxDipole |
622 |
+ |
|
623 |
+ |
subroutine getBoxDipole( box_dipole ) |
624 |
+ |
|
625 |
+ |
real(kind=dp), intent(inout), dimension(3) :: box_dipole |
626 |
+ |
|
627 |
+ |
box_dipole = boxDipole |
628 |
+ |
|
629 |
+ |
end subroutine getBoxDipole |
630 |
+ |
|
631 |
|
subroutine setElectrostaticMethod( thisESM ) |
632 |
|
|
633 |
|
integer, intent(in) :: thisESM |
654 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
655 |
|
SIM_uses_PBC = SimUsesPBC() |
656 |
|
SIM_uses_SC = SimUsesSC() |
657 |
< |
|
657 |
> |
|
658 |
|
haveSIMvariables = .true. |
659 |
|
|
660 |
|
return |
828 |
|
integer :: loopStart, loopEnd, loop |
829 |
|
integer :: iHash |
830 |
|
integer :: i1 |
813 |
– |
|
831 |
|
|
832 |
+ |
!! the variables for the box dipole moment |
833 |
+ |
#ifdef IS_MPI |
834 |
+ |
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 |
+ |
#endif |
842 |
+ |
integer :: pChgCount |
843 |
+ |
integer :: nChgCount |
844 |
+ |
real(kind=dp) :: pChg |
845 |
+ |
real(kind=dp) :: nChg |
846 |
+ |
real(kind=dp) :: chg_value |
847 |
+ |
real(kind=dp), dimension(3) :: pChgPos |
848 |
+ |
real(kind=dp), dimension(3) :: nChgPos |
849 |
+ |
real(kind=dp), dimension(3) :: dipVec |
850 |
+ |
real(kind=dp), dimension(3) :: chgVec |
851 |
+ |
|
852 |
+ |
!! initialize box dipole variables |
853 |
+ |
if (do_box_dipole) then |
854 |
+ |
#ifdef IS_MPI |
855 |
+ |
pChg_local = 0.0_dp |
856 |
+ |
nChg_local = 0.0_dp |
857 |
+ |
pChgCount_local = 0 |
858 |
+ |
nChgCount_local = 0 |
859 |
+ |
do i=1, 3 |
860 |
+ |
pChgPos_local = 0.0_dp |
861 |
+ |
nChgPos_local = 0.0_dp |
862 |
+ |
dipVec_local = 0.0_dp |
863 |
+ |
enddo |
864 |
+ |
#endif |
865 |
+ |
pChg = 0.0_dp |
866 |
+ |
nChg = 0.0_dp |
867 |
+ |
pChgCount = 0 |
868 |
+ |
nChgCount = 0 |
869 |
+ |
chg_value = 0.0_dp |
870 |
+ |
|
871 |
+ |
do i=1, 3 |
872 |
+ |
pChgPos(i) = 0.0_dp |
873 |
+ |
nChgPos(i) = 0.0_dp |
874 |
+ |
dipVec(i) = 0.0_dp |
875 |
+ |
chgVec(i) = 0.0_dp |
876 |
+ |
boxDipole(i) = 0.0_dp |
877 |
+ |
enddo |
878 |
+ |
endif |
879 |
+ |
|
880 |
|
!! initialize local variables |
881 |
|
|
882 |
|
#ifdef IS_MPI |
1258 |
|
#endif |
1259 |
|
endif |
1260 |
|
enddo |
1261 |
+ |
endif |
1262 |
+ |
|
1263 |
+ |
if (do_box_dipole) then |
1264 |
+ |
#ifdef IS_MPI |
1265 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, & |
1266 |
+ |
nChg_local, pChgPos_local, nChgPos_local, dipVec_local, & |
1267 |
+ |
pChgCount_local, nChgCount_local) |
1268 |
+ |
#else |
1269 |
+ |
call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, & |
1270 |
+ |
pChgPos, nChgPos, dipVec, pChgCount, nChgCount) |
1271 |
+ |
#endif |
1272 |
|
endif |
1273 |
|
enddo |
1274 |
|
endif |
1275 |
< |
|
1275 |
> |
|
1276 |
|
#ifdef IS_MPI |
1201 |
– |
|
1277 |
|
if (do_pot) then |
1278 |
|
#ifdef SINGLE_PRECISION |
1279 |
|
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
1280 |
|
mpi_comm_world,mpi_err) |
1281 |
|
#else |
1282 |
< |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1283 |
< |
mpi_comm_world,mpi_err) |
1282 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, & |
1283 |
> |
mpi_sum, mpi_comm_world,mpi_err) |
1284 |
|
#endif |
1285 |
|
endif |
1286 |
|
|
1298 |
|
#endif |
1299 |
|
endif |
1300 |
|
|
1301 |
+ |
if (do_box_dipole) then |
1302 |
+ |
|
1303 |
+ |
#ifdef SINGLE_PRECISION |
1304 |
+ |
call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, & |
1305 |
+ |
mpi_comm_world, mpi_err) |
1306 |
+ |
call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, & |
1307 |
+ |
mpi_comm_world, mpi_err) |
1308 |
+ |
call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,& |
1309 |
+ |
mpi_comm_world, mpi_err) |
1310 |
+ |
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 |
+ |
call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, & |
1317 |
+ |
mpi_comm_world, mpi_err) |
1318 |
+ |
#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 |
|
|
1339 |
|
if (do_stress) then |
1342 |
|
endif |
1343 |
|
|
1344 |
|
#endif |
1345 |
< |
|
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, & |