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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 1.80 2006-04-21 19:32:07 chrisfen Exp $, $Date: 2006-04-21 19:32:07 $, $Name: not supported by cvs2svn $, $Revision: 1.80 $ |
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!! @version $Id: doForces.F90,v 1.81 2006-05-17 15:37:14 gezelter Exp $, $Date: 2006-05-17 15:37:14 $, $Name: not supported by cvs2svn $, $Revision: 1.81 $ |
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module doForces |
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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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< |
tol = 1.0d-6 |
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> |
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 |
| 962 |
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rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
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if (loop .eq. PAIR_LOOP) then |
| 965 |
< |
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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! prevent overcounting of the skips |
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if (i.lt.j) then |
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call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq) |
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< |
rVal = dsqrt(ratmsq) |
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> |
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, & |
| 1250 |
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r = sqrt(rijsq) |
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| 1253 |
< |
vpair = 0.0d0 |
| 1254 |
< |
fpair(1:3) = 0.0d0 |
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> |
vpair = 0.0_dp |
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> |
fpair(1:3) = 0.0_dp |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
| 1394 |
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|
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! wrap the scaled coordinates |
| 1396 |
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|
| 1397 |
< |
scaled(1) = scaled(1) - dnint(scaled(1)) |
| 1398 |
< |
scaled(2) = scaled(2) - dnint(scaled(2)) |
| 1399 |
< |
scaled(3) = scaled(3) - dnint(scaled(3)) |
| 1397 |
> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1398 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
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> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
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|
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
| 1414 |
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|
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! wrap the scaled coordinates |
| 1416 |
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|
| 1417 |
< |
scaled(1) = scaled(1) - dnint(scaled(1)) |
| 1418 |
< |
scaled(2) = scaled(2) - dnint(scaled(2)) |
| 1419 |
< |
scaled(3) = scaled(3) - dnint(scaled(3)) |
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> |
scaled(1) = scaled(1) - anint(scaled(1), kind=dp) |
| 1418 |
> |
scaled(2) = scaled(2) - anint(scaled(2), kind=dp) |
| 1419 |
> |
scaled(3) = scaled(3) - anint(scaled(3), kind=dp) |
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|
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
