45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.76 2006-02-16 21:40:20 gezelter Exp $, $Date: 2006-02-16 21:40:20 $, $Name: not supported by cvs2svn $, $Revision: 1.76 $ |
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 |
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|
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 |
|
|
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 |
149 |
|
real(kind=dp) :: rlistsq |
150 |
|
end type gtypeCutoffs |
151 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
152 |
+ |
|
153 |
+ |
real(kind=dp), dimension(3) :: boxDipole |
154 |
|
|
155 |
|
contains |
156 |
|
|
427 |
|
!! largest cutoff for any atypes present in this group. We also |
428 |
|
!! create gtypes at this point. |
429 |
|
|
430 |
< |
tol = 1.0d-6 |
430 |
> |
tol = 1.0e-6_dp |
431 |
|
nGroupTypesRow = 0 |
432 |
|
nGroupTypesCol = 0 |
433 |
|
do i = istart, iend |
583 |
|
defaultDoShift = .true. |
584 |
|
|
585 |
|
endif |
586 |
< |
|
586 |
> |
|
587 |
|
localError = 0 |
588 |
|
call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
589 |
|
call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
590 |
< |
call setCutoffEAM( defaultRcut, localError) |
591 |
< |
if (localError /= 0) then |
592 |
< |
write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
590 |
< |
call handleError("setCutoffs", errMsg) |
591 |
< |
end if |
592 |
< |
call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
590 |
> |
call setCutoffEAM( defaultRcut ) |
591 |
> |
call setCutoffSC( defaultRcut ) |
592 |
> |
call set_switch(defaultRsw, defaultRcut) |
593 |
|
call setHmatDangerousRcutValue(defaultRcut) |
594 |
< |
|
594 |
> |
|
595 |
|
haveDefaultCutoffs = .true. |
596 |
|
haveGtypeCutoffMap = .false. |
597 |
+ |
|
598 |
|
end subroutine setCutoffs |
599 |
|
|
600 |
|
subroutine cWasLame() |
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 |
662 |
|
|
663 |
|
subroutine doReadyCheck(error) |
664 |
|
integer, intent(out) :: error |
650 |
– |
|
665 |
|
integer :: myStatus |
666 |
|
|
667 |
|
error = 0 |
674 |
|
call createGtypeCutoffMap() |
675 |
|
endif |
676 |
|
|
663 |
– |
|
677 |
|
if (VisitCutoffsAfterComputing) then |
678 |
< |
call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
678 |
> |
call set_switch(largestRcut, largestRcut) |
679 |
|
call setHmatDangerousRcutValue(largestRcut) |
680 |
+ |
call setCutoffEAM(largestRcut) |
681 |
+ |
call setCutoffSC(largestRcut) |
682 |
+ |
VisitCutoffsAfterComputing = .false. |
683 |
|
endif |
684 |
|
|
669 |
– |
|
685 |
|
if (.not. haveSIMvariables) then |
686 |
|
call setSimVariables() |
687 |
|
endif |
688 |
|
|
674 |
– |
! if (.not. haveRlist) then |
675 |
– |
! write(default_error, *) 'rList has not been set in doForces!' |
676 |
– |
! error = -1 |
677 |
– |
! return |
678 |
– |
! endif |
679 |
– |
|
689 |
|
if (.not. haveNeighborList) then |
690 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
691 |
|
error = -1 |
692 |
|
return |
693 |
|
end if |
694 |
< |
|
694 |
> |
|
695 |
|
if (.not. haveSaneForceField) then |
696 |
|
write(default_error, *) 'Force Field is not sane in doForces!' |
697 |
|
error = -1 |
698 |
|
return |
699 |
|
end if |
700 |
< |
|
700 |
> |
|
701 |
|
#ifdef IS_MPI |
702 |
|
if (.not. isMPISimSet()) then |
703 |
|
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
828 |
|
integer :: loopStart, loopEnd, loop |
829 |
|
integer :: iHash |
830 |
|
integer :: i1 |
822 |
– |
|
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 |
1022 |
|
|
1023 |
|
list(nlist) = j |
1024 |
|
endif |
1025 |
< |
|
970 |
< |
|
971 |
< |
|
1025 |
> |
|
1026 |
|
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
1027 |
|
|
1028 |
|
rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
1029 |
|
if (loop .eq. PAIR_LOOP) then |
1030 |
< |
vij = 0.0d0 |
1031 |
< |
fij(1:3) = 0.0d0 |
1030 |
> |
vij = 0.0_dp |
1031 |
> |
fij(1) = 0.0_dp |
1032 |
> |
fij(2) = 0.0_dp |
1033 |
> |
fij(3) = 0.0_dp |
1034 |
|
endif |
1035 |
|
|
1036 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, & |
981 |
< |
group_switch, in_switching_region) |
1036 |
> |
call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
1037 |
|
|
1038 |
|
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
1039 |
|
|
1048 |
|
if (skipThisPair(atom1, atom2)) cycle inner |
1049 |
|
|
1050 |
|
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
1051 |
< |
d_atm(1:3) = d_grp(1:3) |
1051 |
> |
d_atm(1) = d_grp(1) |
1052 |
> |
d_atm(2) = d_grp(2) |
1053 |
> |
d_atm(3) = d_grp(3) |
1054 |
|
ratmsq = rgrpsq |
1055 |
|
else |
1056 |
|
#ifdef IS_MPI |
1083 |
|
d_grp, rgrp, rCut) |
1084 |
|
#endif |
1085 |
|
vij = vij + vpair |
1086 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
1086 |
> |
fij(1) = fij(1) + fpair(1) |
1087 |
> |
fij(2) = fij(2) + fpair(2) |
1088 |
> |
fij(3) = fij(3) + fpair(3) |
1089 |
|
endif |
1090 |
|
enddo inner |
1091 |
|
enddo |
1246 |
|
|
1247 |
|
! prevent overcounting of the skips |
1248 |
|
if (i.lt.j) then |
1249 |
< |
call get_interatomic_vector(q(:,i), & |
1250 |
< |
q(:,j), d_atm, ratmsq) |
1251 |
< |
rVal = dsqrt(ratmsq) |
1193 |
< |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1194 |
< |
in_switching_region) |
1249 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1250 |
> |
rVal = sqrt(ratmsq) |
1251 |
> |
call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
1252 |
|
#ifdef IS_MPI |
1253 |
|
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1254 |
|
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
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 |
1209 |
– |
|
1277 |
|
if (do_pot) then |
1278 |
< |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
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, & |
1283 |
+ |
mpi_sum, mpi_comm_world,mpi_err) |
1284 |
+ |
#endif |
1285 |
|
endif |
1286 |
|
|
1287 |
|
if (do_stress) then |
1288 |
+ |
#ifdef SINGLE_PRECISION |
1289 |
+ |
call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, & |
1290 |
+ |
mpi_comm_world,mpi_err) |
1291 |
+ |
call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, & |
1292 |
+ |
mpi_comm_world,mpi_err) |
1293 |
+ |
#else |
1294 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1295 |
|
mpi_comm_world,mpi_err) |
1296 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1297 |
|
mpi_comm_world,mpi_err) |
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 |
1340 |
|
tau = tau_Temp |
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, & |
1396 |
|
real ( kind = dp ), intent(inout) :: d_grp(3) |
1397 |
|
real ( kind = dp ), intent(inout) :: rCut |
1398 |
|
real ( kind = dp ) :: r |
1399 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
1400 |
|
integer :: me_i, me_j |
1401 |
+ |
integer :: k |
1402 |
|
|
1403 |
|
integer :: iHash |
1404 |
|
|
1405 |
|
r = sqrt(rijsq) |
1406 |
< |
vpair = 0.0d0 |
1407 |
< |
fpair(1:3) = 0.0d0 |
1406 |
> |
|
1407 |
> |
vpair = 0.0_dp |
1408 |
> |
fpair(1:3) = 0.0_dp |
1409 |
|
|
1410 |
|
#ifdef IS_MPI |
1411 |
|
me_i = atid_row(i) |
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 |
|
|
1466 |
|
call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
1467 |
|
pot(METALLIC_POT), f, do_pot) |
1468 |
|
endif |
1320 |
– |
|
1321 |
– |
|
1469 |
|
|
1470 |
|
end subroutine do_pair |
1471 |
|
|
1488 |
|
integer :: me_i, me_j, iHash |
1489 |
|
|
1490 |
|
r = sqrt(rijsq) |
1491 |
< |
|
1491 |
> |
|
1492 |
|
#ifdef IS_MPI |
1493 |
|
me_i = atid_row(i) |
1494 |
|
me_j = atid_col(j) |
1520 |
|
if (FF_uses_SC .and. SIM_uses_SC) then |
1521 |
|
call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1522 |
|
endif |
1376 |
– |
|
1377 |
– |
|
1523 |
|
end subroutine do_preforce |
1524 |
|
|
1525 |
|
|
1531 |
|
real( kind = dp ) :: d(3), scaled(3) |
1532 |
|
integer i |
1533 |
|
|
1534 |
< |
d(1:3) = q_j(1:3) - q_i(1:3) |
1534 |
> |
d(1) = q_j(1) - q_i(1) |
1535 |
> |
d(2) = q_j(2) - q_i(2) |
1536 |
> |
d(3) = q_j(3) - q_i(3) |
1537 |
|
|
1538 |
|
! Wrap back into periodic box if necessary |
1539 |
|
if ( SIM_uses_PBC ) then |
1540 |
|
|
1541 |
|
if( .not.boxIsOrthorhombic ) then |
1542 |
|
! calc the scaled coordinates. |
1543 |
+ |
! scaled = matmul(HmatInv, d) |
1544 |
|
|
1545 |
< |
scaled = matmul(HmatInv, d) |
1546 |
< |
|
1545 |
> |
scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3) |
1546 |
> |
scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3) |
1547 |
> |
scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3) |
1548 |
> |
|
1549 |
|
! wrap the scaled coordinates |
1550 |
|
|
1551 |
< |
scaled = scaled - anint(scaled) |
1552 |
< |
|
1551 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1552 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1553 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1554 |
|
|
1555 |
|
! calc the wrapped real coordinates from the wrapped scaled |
1556 |
|
! coordinates |
1557 |
+ |
! d = matmul(Hmat,scaled) |
1558 |
+ |
d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3) |
1559 |
+ |
d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3) |
1560 |
+ |
d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3) |
1561 |
|
|
1407 |
– |
d = matmul(Hmat,scaled) |
1408 |
– |
|
1562 |
|
else |
1563 |
|
! calc the scaled coordinates. |
1564 |
|
|
1565 |
< |
do i = 1, 3 |
1566 |
< |
scaled(i) = d(i) * HmatInv(i,i) |
1565 |
> |
scaled(1) = d(1) * HmatInv(1,1) |
1566 |
> |
scaled(2) = d(2) * HmatInv(2,2) |
1567 |
> |
scaled(3) = d(3) * HmatInv(3,3) |
1568 |
> |
|
1569 |
> |
! wrap the scaled coordinates |
1570 |
> |
|
1571 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
1572 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
1573 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
1574 |
|
|
1575 |
< |
! wrap the scaled coordinates |
1575 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
1576 |
> |
! coordinates |
1577 |
|
|
1578 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
1578 |
> |
d(1) = scaled(1)*Hmat(1,1) |
1579 |
> |
d(2) = scaled(2)*Hmat(2,2) |
1580 |
> |
d(3) = scaled(3)*Hmat(3,3) |
1581 |
|
|
1419 |
– |
! calc the wrapped real coordinates from the wrapped scaled |
1420 |
– |
! coordinates |
1421 |
– |
|
1422 |
– |
d(i) = scaled(i)*Hmat(i,i) |
1423 |
– |
enddo |
1582 |
|
endif |
1583 |
|
|
1584 |
|
endif |
1585 |
|
|
1586 |
< |
r_sq = dot_product(d,d) |
1586 |
> |
r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
1587 |
|
|
1588 |
|
end subroutine get_interatomic_vector |
1589 |
|
|