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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 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $ |
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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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module doForces |
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use eam |
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use suttonchen |
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use status |
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– |
use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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PRIVATE |
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|
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#define __FORTRAN90 |
76 |
– |
#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
81 |
– |
|
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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|
146 |
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real(kind=dp) :: rlistsq |
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end type gtypeCutoffs |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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contains |
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|
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!! largest cutoff for any atypes present in this group. We also |
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!! create gtypes at this point. |
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|
426 |
< |
tol = 1.0d-6 |
426 |
> |
tol = 1.0e-6_dp |
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nGroupTypesRow = 0 |
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nGroupTypesCol = 0 |
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do i = istart, iend |
579 |
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defaultDoShift = .true. |
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|
581 |
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endif |
582 |
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582 |
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|
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localError = 0 |
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call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
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call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut ) |
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call setCutoffSC( defaultRcut ) |
588 |
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call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
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> |
call set_switch(defaultRsw, defaultRcut) |
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call setHmatDangerousRcutValue(defaultRcut) |
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|
590 |
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|
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haveDefaultCutoffs = .true. |
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haveGtypeCutoffMap = .false. |
593 |
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|
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end subroutine setCutoffs |
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subroutine cWasLame() |
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subroutine doReadyCheck(error) |
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integer, intent(out) :: error |
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|
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integer :: myStatus |
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error = 0 |
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call createGtypeCutoffMap() |
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endif |
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|
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if (VisitCutoffsAfterComputing) then |
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call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
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call set_switch(largestRcut, largestRcut) |
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call setHmatDangerousRcutValue(largestRcut) |
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call setLJsplineRmax(largestRcut) |
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call setCutoffEAM(largestRcut) |
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call setCutoffSC(largestRcut) |
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VisitCutoffsAfterComputing = .false. |
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endif |
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|
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if (.not. haveSIMvariables) then |
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call setSimVariables() |
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endif |
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|
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! if (.not. haveRlist) then |
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! write(default_error, *) 'rList has not been set in doForces!' |
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! error = -1 |
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! return |
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! endif |
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|
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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error = -1 |
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return |
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end if |
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|
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|
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if (.not. haveSaneForceField) then |
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write(default_error, *) 'Force Field is not sane in doForces!' |
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error = -1 |
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return |
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end if |
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|
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|
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#ifdef IS_MPI |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
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list(nlist) = j |
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endif |
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972 |
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973 |
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960 |
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if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
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|
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rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
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if (loop .eq. PAIR_LOOP) then |
965 |
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vij = 0.0d0 |
965 |
> |
vij = 0.0_dp |
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fij(1) = 0.0_dp |
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fij(2) = 0.0_dp |
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fij(3) = 0.0_dp |
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endif |
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call get_switch(rgrpsq, sw, dswdr, rgrp, & |
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group_switch, in_switching_region) |
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call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region) |
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n_in_j = groupStartCol(j+1) - groupStartCol(j) |
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|
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! prevent overcounting of the skips |
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if (i.lt.j) then |
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call get_interatomic_vector(q(:,i), & |
1185 |
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q(:,j), d_atm, ratmsq) |
1186 |
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rVal = dsqrt(ratmsq) |
1201 |
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call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1202 |
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in_switching_region) |
1184 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
1185 |
> |
rVal = sqrt(ratmsq) |
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call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region) |
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#ifdef IS_MPI |
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call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
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vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
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#ifdef IS_MPI |
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if (do_pot) then |
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#ifdef SINGLE_PRECISION |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#else |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#endif |
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endif |
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if (do_stress) then |
1213 |
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#ifdef SINGLE_PRECISION |
1214 |
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call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, & |
1215 |
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mpi_comm_world,mpi_err) |
1216 |
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call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, & |
1217 |
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mpi_comm_world,mpi_err) |
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#else |
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call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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#endif |
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endif |
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#else |
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real ( kind = dp ), intent(inout) :: d_grp(3) |
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real ( kind = dp ), intent(inout) :: rCut |
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real ( kind = dp ) :: r |
1257 |
+ |
real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
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integer :: me_i, me_j |
1259 |
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integer :: k |
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|
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integer :: iHash |
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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 |
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|
1268 |
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#ifdef IS_MPI |
1269 |
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me_i = atid_row(i) |
1324 |
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call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, & |
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pot(METALLIC_POT), f, do_pot) |
1326 |
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endif |
1328 |
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1329 |
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|
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end subroutine do_pair |
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integer :: me_i, me_j, iHash |
1347 |
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1348 |
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r = sqrt(rijsq) |
1349 |
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1349 |
> |
|
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#ifdef IS_MPI |
1351 |
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me_i = atid_row(i) |
1352 |
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me_j = atid_col(j) |
1378 |
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if (FF_uses_SC .and. SIM_uses_SC) then |
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call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1380 |
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endif |
1384 |
– |
|
1385 |
– |
|
1381 |
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end subroutine do_preforce |
1382 |
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|
1383 |
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|
1398 |
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|
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if( .not.boxIsOrthorhombic ) then |
1400 |
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! calc the scaled coordinates. |
1401 |
+ |
! scaled = matmul(HmatInv, d) |
1402 |
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|
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 |
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! wrap the scaled coordinates |
1408 |
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|
1409 |
< |
scaled = scaled - anint(scaled) |
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 |
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|
1413 |
– |
|
1413 |
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! calc the wrapped real coordinates from the wrapped scaled |
1414 |
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! 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 |
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|
1417 |
– |
d = matmul(Hmat,scaled) |
1418 |
– |
|
1420 |
|
else |
1421 |
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! calc the scaled coordinates. |
1422 |
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|
1422 |
– |
|
1423 |
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scaled(1) = d(1) * HmatInv(1,1) |
1424 |
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scaled(2) = d(2) * HmatInv(2,2) |
1425 |
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scaled(3) = d(3) * HmatInv(3,3) |
1426 |
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|
1427 |
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! wrap the scaled coordinates |
1428 |
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|
1429 |
< |
scaled(1) = scaled(1) - dnint(scaled(1)) |
1430 |
< |
scaled(2) = scaled(2) - dnint(scaled(2)) |
1431 |
< |
scaled(3) = scaled(3) - dnint(scaled(3)) |
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 |
|
! calc the wrapped real coordinates from the wrapped scaled |
1434 |
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! coordinates |