42 |
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module notifyCutoffs |
43 |
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|
44 |
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use definitions |
45 |
< |
use doForces, only: setRlistDF |
45 |
> |
use doForces, only: createRCuts |
46 |
|
use reaction_field, only: setCutoffsRF |
47 |
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use lj, only: setCutoffLJ |
48 |
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use eam, only: setCutoffEAM |
107 |
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|
108 |
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endif |
109 |
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|
110 |
< |
call setRlistDF( rlist ) |
110 |
> |
call createRCuts( defaultRlist=rlist,stat=localError ) |
111 |
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call setCutoffsRF( rcut, rsw ) |
112 |
|
call setCutoffLJ( rcut, do_shift, localError ) |
113 |
|
call setCutoffEAM( rcut, localError) |
114 |
|
call set_switch(GROUP_SWITCH, rsw, rcut) |
115 |
|
|
116 |
+ |
if (localError /= 0) then |
117 |
+ |
write(errMsg, *) 'An error has occured in setting the default cutoff' |
118 |
+ |
call handleError("cutoffNotify", errMsg) |
119 |
+ |
end if |
120 |
+ |
|
121 |
+ |
|
122 |
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end subroutine cutoffNotify |
123 |
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|
124 |
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end module notifyCutoffs |