2 |
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3 |
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use definitions |
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use do_Forces, only: setRlistDF |
5 |
+ |
use charge_charge, only: setCutoffsCharge |
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use dipole_dipole, only: setCutoffsDipole |
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use reaction_field, only: setCutoffsRF |
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use lj, only: setCutoffLJ |
9 |
< |
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9 |
> |
use eam, only: setCutoffEAM |
10 |
> |
use switcheroo, only: set_switch |
11 |
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implicit none |
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13 |
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PRIVATE |
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+ |
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15 |
+ |
#define __FORTRAN90 |
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+ |
#include "fSwitchingFunction.h" |
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18 |
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public::cutoffNotify |
19 |
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25 |
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real(kind=dp) :: rtaper, rcut, rlist, ecr |
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integer :: localError |
28 |
< |
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24 |
< |
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28 |
> |
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29 |
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rcut = this_rcut |
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rlist = this_rlist |
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ecr = this_ecr |
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rtaper = this_ecr - this_est |
33 |
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|
34 |
+ |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
35 |
+ |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
36 |
+ |
endif |
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|
38 |
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call setRlistDF( rlist ) |
39 |
+ |
call setCutoffsCharge( ecr, rtaper ) |
40 |
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call setCutoffsDipole( ecr, rtaper ) |
41 |
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call setCutoffsRF( ecr, rtaper ) |
42 |
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call setCutoffLJ( rcut, localError ) |
43 |
+ |
call setCutoffEAM(rcut, localError) |
44 |
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|
45 |
+ |
if (ecr.gt.rcut) then |
46 |
+ |
call set_switch(GROUP_SWITCH, rtaper, ecr) |
47 |
+ |
else |
48 |
+ |
call set_switch(GROUP_SWITCH, rcut, rcut) |
49 |
+ |
endif |
50 |
+ |
|
51 |
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end subroutine cutoffNotify |
52 |
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53 |
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end module notifyCutoffs |