| 2 |
|
|
| 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 |
| 9 |
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use eam, only: setCutoffEAM |
| 10 |
+ |
use switcheroo, only: set_switch |
| 11 |
|
implicit none |
| 12 |
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|
| 13 |
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PRIVATE |
| 14 |
+ |
|
| 15 |
+ |
#define __FORTRAN90 |
| 16 |
+ |
#include "fSwitchingFunction.h" |
| 17 |
|
|
| 18 |
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public::cutoffNotify |
| 19 |
|
|
| 25 |
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|
| 26 |
|
real(kind=dp) :: rtaper, rcut, rlist, ecr |
| 27 |
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integer :: localError |
| 28 |
< |
|
| 24 |
< |
|
| 28 |
> |
|
| 29 |
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rcut = this_rcut |
| 30 |
|
rlist = this_rlist |
| 31 |
|
ecr = this_ecr |
| 32 |
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rtaper = this_ecr - this_est |
| 33 |
|
|
| 34 |
+ |
if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
| 35 |
+ |
write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
| 36 |
+ |
endif |
| 37 |
|
|
| 38 |
|
call setRlistDF( rlist ) |
| 39 |
+ |
call setCutoffsCharge( ecr, rtaper ) |
| 40 |
|
call setCutoffsDipole( ecr, rtaper ) |
| 41 |
|
call setCutoffsRF( ecr, rtaper ) |
| 42 |
|
call setCutoffLJ( rcut, localError ) |
| 43 |
+ |
call setCutoffEAM(rcut, localError) |
| 44 |
|
|
| 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 |
|
end subroutine cutoffNotify |
| 52 |
|
|
| 53 |
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end module notifyCutoffs |
