| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.73 2005-12-30 21:25:56 tim Exp $, $Date: 2005-12-30 21:25:56 $, $Name: not supported by cvs2svn $, $Revision: 1.73 $ |
| 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 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 72 |
|
PRIVATE |
| 73 |
|
|
| 74 |
|
#define __FORTRAN90 |
| 75 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
| 75 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 76 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 77 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 78 |
|
|
| 80 |
– |
|
| 79 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 80 |
|
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
| 81 |
|
|
| 147 |
|
end type gtypeCutoffs |
| 148 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
| 149 |
|
|
| 150 |
+ |
|
| 151 |
|
contains |
| 152 |
|
|
| 153 |
|
subroutine createInteractionHash() |
| 423 |
|
!! largest cutoff for any atypes present in this group. We also |
| 424 |
|
!! create gtypes at this point. |
| 425 |
|
|
| 426 |
< |
tol = 1.0d-6 |
| 426 |
> |
tol = 1.0e-6_dp |
| 427 |
|
nGroupTypesRow = 0 |
| 428 |
|
nGroupTypesCol = 0 |
| 429 |
|
do i = istart, iend |
| 579 |
|
defaultDoShift = .true. |
| 580 |
|
|
| 581 |
|
endif |
| 582 |
< |
|
| 582 |
> |
|
| 583 |
|
localError = 0 |
| 584 |
|
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
| 585 |
|
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
| 586 |
< |
call setCutoffEAM( defaultRcut, localError) |
| 587 |
< |
if (localError /= 0) then |
| 588 |
< |
write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
| 589 |
< |
call handleError("setCutoffs", errMsg) |
| 590 |
< |
end if |
| 592 |
< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
| 593 |
< |
|
| 586 |
> |
call setCutoffEAM( defaultRcut ) |
| 587 |
> |
call setCutoffSC( defaultRcut ) |
| 588 |
> |
call set_switch(defaultRsw, defaultRcut) |
| 589 |
> |
call setHmatDangerousRcutValue(defaultRcut) |
| 590 |
> |
|
| 591 |
|
haveDefaultCutoffs = .true. |
| 592 |
|
haveGtypeCutoffMap = .false. |
| 593 |
+ |
|
| 594 |
|
end subroutine setCutoffs |
| 595 |
|
|
| 596 |
|
subroutine cWasLame() |
| 635 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 636 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 637 |
|
SIM_uses_PBC = SimUsesPBC() |
| 638 |
+ |
SIM_uses_SC = SimUsesSC() |
| 639 |
|
|
| 640 |
|
haveSIMvariables = .true. |
| 641 |
|
|
| 644 |
|
|
| 645 |
|
subroutine doReadyCheck(error) |
| 646 |
|
integer, intent(out) :: error |
| 648 |
– |
|
| 647 |
|
integer :: myStatus |
| 648 |
|
|
| 649 |
|
error = 0 |
| 656 |
|
call createGtypeCutoffMap() |
| 657 |
|
endif |
| 658 |
|
|
| 661 |
– |
|
| 659 |
|
if (VisitCutoffsAfterComputing) then |
| 660 |
< |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
| 660 |
> |
call set_switch(largestRcut, largestRcut) |
| 661 |
> |
call setHmatDangerousRcutValue(largestRcut) |
| 662 |
> |
call setCutoffEAM(largestRcut) |
| 663 |
> |
call setCutoffSC(largestRcut) |
| 664 |
> |
VisitCutoffsAfterComputing = .false. |
| 665 |
|
endif |
| 666 |
|
|
| 666 |
– |
|
| 667 |
|
if (.not. haveSIMvariables) then |
| 668 |
|
call setSimVariables() |
| 669 |
|
endif |
| 670 |
– |
|
| 671 |
– |
! if (.not. haveRlist) then |
| 672 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
| 673 |
– |
! error = -1 |
| 674 |
– |
! return |
| 675 |
– |
! endif |
| 670 |
|
|
| 671 |
|
if (.not. haveNeighborList) then |
| 672 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 673 |
|
error = -1 |
| 674 |
|
return |
| 675 |
|
end if |
| 676 |
< |
|
| 676 |
> |
|
| 677 |
|
if (.not. haveSaneForceField) then |
| 678 |
|
write(default_error, *) 'Force Field is not sane in doForces!' |
| 679 |
|
error = -1 |
| 680 |
|
return |
| 681 |
|
end if |
| 682 |
< |
|
| 682 |
> |
|
| 683 |
|
#ifdef IS_MPI |
| 684 |
|
if (.not. isMPISimSet()) then |
| 685 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
| 710 |
|
FF_uses_Dipoles = .false. |
| 711 |
|
FF_uses_GayBerne = .false. |
| 712 |
|
FF_uses_EAM = .false. |
| 713 |
+ |
FF_uses_SC = .false. |
| 714 |
|
|
| 715 |
|
call getMatchingElementList(atypes, "is_Directional", .true., & |
| 716 |
|
nMatches, MatchList) |
| 727 |
|
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 728 |
|
if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 729 |
|
|
| 730 |
+ |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
| 731 |
+ |
if (nMatches .gt. 0) FF_uses_SC = .true. |
| 732 |
|
|
| 733 |
+ |
|
| 734 |
|
haveSaneForceField = .true. |
| 735 |
|
|
| 736 |
|
if (FF_uses_EAM) then |
| 957 |
|
|
| 958 |
|
list(nlist) = j |
| 959 |
|
endif |
| 960 |
< |
|
| 963 |
< |
|
| 964 |
< |
|
| 960 |
> |
|
| 961 |
|
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
| 962 |
|
|
| 963 |
|
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
| 964 |
|
if (loop .eq. PAIR_LOOP) then |
| 965 |
< |
vij = 0.0d0 |
| 966 |
< |
fij(1:3) = 0.0d0 |
| 965 |
> |
vij = 0.0_dp |
| 966 |
> |
fij(1) = 0.0_dp |
| 967 |
> |
fij(2) = 0.0_dp |
| 968 |
> |
fij(3) = 0.0_dp |
| 969 |
|
endif |
| 970 |
|
|
| 971 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
| 974 |
< |
group_switch, in_switching_region) |
| 971 |
> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
| 972 |
|
|
| 973 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
| 974 |
|
|
| 983 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
| 984 |
|
|
| 985 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
| 986 |
< |
d_atm(1:3) = d_grp(1:3) |
| 986 |
> |
d_atm(1) = d_grp(1) |
| 987 |
> |
d_atm(2) = d_grp(2) |
| 988 |
> |
d_atm(3) = d_grp(3) |
| 989 |
|
ratmsq = rgrpsq |
| 990 |
|
else |
| 991 |
|
#ifdef IS_MPI |
| 1018 |
|
d_grp, rgrp, rCut) |
| 1019 |
|
#endif |
| 1020 |
|
vij = vij + vpair |
| 1021 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
| 1021 |
> |
fij(1) = fij(1) + fpair(1) |
| 1022 |
> |
fij(2) = fij(2) + fpair(2) |
| 1023 |
> |
fij(3) = fij(3) + fpair(3) |
| 1024 |
|
endif |
| 1025 |
|
enddo inner |
| 1026 |
|
enddo |
| 1181 |
|
|
| 1182 |
|
! prevent overcounting of the skips |
| 1183 |
|
if (i.lt.j) then |
| 1184 |
< |
call get_interatomic_vector(q(:,i), & |
| 1185 |
< |
q(:,j), d_atm, ratmsq) |
| 1186 |
< |
rVal = dsqrt(ratmsq) |
| 1186 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
| 1187 |
< |
in_switching_region) |
| 1184 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
| 1185 |
> |
rVal = sqrt(ratmsq) |
| 1186 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
| 1187 |
|
#ifdef IS_MPI |
| 1188 |
|
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
| 1189 |
|
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
| 1200 |
|
#ifdef IS_MPI |
| 1201 |
|
|
| 1202 |
|
if (do_pot) then |
| 1203 |
+ |
#ifdef SINGLE_PRECISION |
| 1204 |
+ |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
| 1205 |
+ |
mpi_comm_world,mpi_err) |
| 1206 |
+ |
#else |
| 1207 |
|
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
| 1208 |
|
mpi_comm_world,mpi_err) |
| 1209 |
+ |
#endif |
| 1210 |
|
endif |
| 1211 |
|
|
| 1212 |
|
if (do_stress) then |
| 1213 |
+ |
#ifdef SINGLE_PRECISION |
| 1214 |
+ |
call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, & |
| 1215 |
+ |
mpi_comm_world,mpi_err) |
| 1216 |
+ |
call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, & |
| 1217 |
+ |
mpi_comm_world,mpi_err) |
| 1218 |
+ |
#else |
| 1219 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 1220 |
|
mpi_comm_world,mpi_err) |
| 1221 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 1222 |
|
mpi_comm_world,mpi_err) |
| 1223 |
+ |
#endif |
| 1224 |
|
endif |
| 1225 |
|
|
| 1226 |
|
#else |
| 1254 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
| 1255 |
|
real ( kind = dp ), intent(inout) :: rCut |
| 1256 |
|
real ( kind = dp ) :: r |
| 1257 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
| 1258 |
|
integer :: me_i, me_j |
| 1259 |
+ |
integer :: k |
| 1260 |
|
|
| 1261 |
|
integer :: iHash |
| 1262 |
|
|
| 1263 |
|
r = sqrt(rijsq) |
| 1264 |
< |
vpair = 0.0d0 |
| 1265 |
< |
fpair(1:3) = 0.0d0 |
| 1264 |
> |
|
| 1265 |
> |
vpair = 0.0_dp |
| 1266 |
> |
fpair(1:3) = 0.0_dp |
| 1267 |
|
|
| 1268 |
|
#ifdef IS_MPI |
| 1269 |
|
me_i = atid_row(i) |
| 1301 |
|
endif |
| 1302 |
|
|
| 1303 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
| 1304 |
< |
call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1304 |
> |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1305 |
|
pot(VDW_POT), A, f, t, do_pot) |
| 1306 |
|
endif |
| 1307 |
|
|
| 1324 |
|
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
| 1325 |
|
pot(METALLIC_POT), f, do_pot) |
| 1326 |
|
endif |
| 1313 |
– |
|
| 1314 |
– |
|
| 1327 |
|
|
| 1328 |
|
end subroutine do_pair |
| 1329 |
|
|
| 1346 |
|
integer :: me_i, me_j, iHash |
| 1347 |
|
|
| 1348 |
|
r = sqrt(rijsq) |
| 1349 |
< |
|
| 1349 |
> |
|
| 1350 |
|
#ifdef IS_MPI |
| 1351 |
|
me_i = atid_row(i) |
| 1352 |
|
me_j = atid_col(j) |
| 1378 |
|
if (FF_uses_SC .and. SIM_uses_SC) then |
| 1379 |
|
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
| 1380 |
|
endif |
| 1369 |
– |
|
| 1370 |
– |
|
| 1381 |
|
end subroutine do_preforce |
| 1382 |
|
|
| 1383 |
|
|
| 1389 |
|
real( kind = dp ) :: d(3), scaled(3) |
| 1390 |
|
integer i |
| 1391 |
|
|
| 1392 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
| 1392 |
> |
d(1) = q_j(1) - q_i(1) |
| 1393 |
> |
d(2) = q_j(2) - q_i(2) |
| 1394 |
> |
d(3) = q_j(3) - q_i(3) |
| 1395 |
|
|
| 1396 |
|
! Wrap back into periodic box if necessary |
| 1397 |
|
if ( SIM_uses_PBC ) then |
| 1398 |
|
|
| 1399 |
|
if( .not.boxIsOrthorhombic ) then |
| 1400 |
|
! calc the scaled coordinates. |
| 1401 |
+ |
! scaled = matmul(HmatInv, d) |
| 1402 |
|
|
| 1403 |
< |
scaled = matmul(HmatInv, d) |
| 1404 |
< |
|
| 1403 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
| 1404 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
| 1405 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
| 1406 |
> |
|
| 1407 |
|
! wrap the scaled coordinates |
| 1393 |
– |
|
| 1394 |
– |
scaled = scaled - anint(scaled) |
| 1408 |
|
|
| 1409 |
+ |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1410 |
+ |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
| 1411 |
+ |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
| 1412 |
|
|
| 1413 |
|
! calc the wrapped real coordinates from the wrapped scaled |
| 1414 |
|
! coordinates |
| 1415 |
+ |
! d = matmul(Hmat,scaled) |
| 1416 |
+ |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
| 1417 |
+ |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
| 1418 |
+ |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
| 1419 |
|
|
| 1400 |
– |
d = matmul(Hmat,scaled) |
| 1401 |
– |
|
| 1420 |
|
else |
| 1421 |
|
! calc the scaled coordinates. |
| 1422 |
|
|
| 1423 |
< |
do i = 1, 3 |
| 1424 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
| 1423 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
| 1424 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
| 1425 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
| 1426 |
> |
|
| 1427 |
> |
! wrap the scaled coordinates |
| 1428 |
> |
|
| 1429 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1430 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
| 1431 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
| 1432 |
|
|
| 1433 |
< |
! wrap the scaled coordinates |
| 1433 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 1434 |
> |
! coordinates |
| 1435 |
|
|
| 1436 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 1436 |
> |
d(1) = scaled(1)*Hmat(1,1) |
| 1437 |
> |
d(2) = scaled(2)*Hmat(2,2) |
| 1438 |
> |
d(3) = scaled(3)*Hmat(3,3) |
| 1439 |
|
|
| 1412 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
| 1413 |
– |
! coordinates |
| 1414 |
– |
|
| 1415 |
– |
d(i) = scaled(i)*Hmat(i,i) |
| 1416 |
– |
enddo |
| 1440 |
|
endif |
| 1441 |
|
|
| 1442 |
|
endif |
| 1443 |
|
|
| 1444 |
< |
r_sq = dot_product(d,d) |
| 1444 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
| 1445 |
|
|
| 1446 |
|
end subroutine get_interatomic_vector |
| 1447 |
|
|
