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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: lj_FF.F90,v 1.11 2003-01-27 18:28:11 chuckv Exp $, $Date: 2003-01-27 18:28:11 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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> |
!! @version $Id: lj_FF.F90,v 1.12 2003-01-28 22:16:55 chuckv Exp $, $Date: 2003-01-28 22:16:55 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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end if |
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< |
write(*,*) "Creating mixing list" |
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> |
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tmpPtrOuter => ljListHead |
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tmpPtrInner => tmpPtrOuter%next |
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do while (associated(tmpPtrOuter)) |
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outerCounter = outerCounter + 1 |
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– |
write(*,*) "Outer index is: ", outerCounter |
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– |
write(*,*) "For atype: ", tmpPtrOuter%atype_ident |
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! do self mixing rule |
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ljMixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
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innerCounter = outerCounter + 1 |
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do while (associated(tmpPtrInner)) |
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write(*,*) "Entered inner loop for: ", innerCounter |
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ljMixed(outerCounter,innerCounter)%sigma = & |
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calcLJMix("sigma",tmpPtrOuter%sigma, & |
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tmpPtrInner%sigma) |
