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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 1.73 2005-12-30 21:25:56 tim Exp $, $Date: 2005-12-30 21:25:56 $, $Name: not supported by cvs2svn $, $Revision: 1.73 $ |
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!! @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 $ |
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| 50 |
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module doForces |
| 590 |
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call handleError("setCutoffs", errMsg) |
| 591 |
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end if |
| 592 |
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call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
| 593 |
+ |
call setHmatDangerousRcutValue(defaultRcut) |
| 594 |
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| 595 |
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haveDefaultCutoffs = .true. |
| 596 |
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haveGtypeCutoffMap = .false. |
| 638 |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 639 |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 640 |
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SIM_uses_PBC = SimUsesPBC() |
| 641 |
+ |
SIM_uses_SC = SimUsesSC() |
| 642 |
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| 643 |
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haveSIMvariables = .true. |
| 644 |
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| 663 |
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| 664 |
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if (VisitCutoffsAfterComputing) then |
| 665 |
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call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
| 666 |
+ |
call setHmatDangerousRcutValue(largestRcut) |
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endif |
| 668 |
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| 669 |
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FF_uses_Dipoles = .false. |
| 720 |
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FF_uses_GayBerne = .false. |
| 721 |
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FF_uses_EAM = .false. |
| 722 |
+ |
FF_uses_SC = .false. |
| 723 |
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|
| 724 |
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call getMatchingElementList(atypes, "is_Directional", .true., & |
| 725 |
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nMatches, MatchList) |
| 735 |
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| 736 |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
| 737 |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
| 738 |
+ |
|
| 739 |
+ |
call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
| 740 |
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if (nMatches .gt. 0) FF_uses_SC = .true. |
| 741 |
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| 742 |
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haveSaneForceField = .true. |
