2 |
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3 |
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use definitions |
4 |
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use do_Forces, only: setRlistDF |
5 |
+ |
use charge_charge, only: setCutoffsCharge |
6 |
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use dipole_dipole, only: setCutoffsDipole |
7 |
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use reaction_field, only: setCutoffsRF |
8 |
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use lj, only: setCutoffLJ |
21 |
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22 |
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real(kind=dp) :: rtaper, rcut, rlist, ecr |
23 |
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integer :: localError |
24 |
< |
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24 |
< |
|
24 |
> |
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25 |
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rcut = this_rcut |
26 |
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rlist = this_rlist |
27 |
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ecr = this_ecr |
28 |
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rtaper = this_ecr - this_est |
29 |
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|
30 |
+ |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
31 |
+ |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
32 |
+ |
endif |
33 |
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34 |
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call setRlistDF( rlist ) |
35 |
+ |
call setCutoffsCharge( ecr, rtaper ) |
36 |
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call setCutoffsDipole( ecr, rtaper ) |
37 |
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call setCutoffsRF( ecr, rtaper ) |
38 |
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call setCutoffLJ( rcut, localError ) |
39 |
+ |
call setCutoffEAM(rcut,localError) |
40 |
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41 |
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end subroutine cutoffNotify |
42 |
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