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module notifyCutoffs |
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use definitions |
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< |
use doForces, only: createRCuts |
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< |
use reaction_field, only: setCutoffsRF |
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< |
use lj, only: setCutoffLJ |
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> |
use doForces, only: setDefaultCutoffs |
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> |
use reaction_field_module, only: setCutoffsRF |
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> |
use lj, only: setLJDefaultCutoff |
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use eam, only: setCutoffEAM |
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use switcheroo, only: set_switch |
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use status |
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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+ |
#include "UseTheForce/fCutoffPolicy.h" |
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public::cutoffNotify |
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| 63 |
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contains |
| 64 |
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| 65 |
< |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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> |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist, cutPolicy) |
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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< |
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> |
integer, intent(in) :: cutPolicy |
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real(kind=dp) :: rsw, rcut, rlist |
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integer :: localError |
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logical :: do_shift |
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endif |
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| 111 |
< |
call createRCuts( defaultRlist=rlist,stat=localError ) |
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> |
call setDefaultCutoffs(rcut, rsw, rlist, cutPolicy) |
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call setCutoffsRF( rcut, rsw ) |
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< |
call setCutoffLJ( rcut, do_shift, localError ) |
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> |
call setLJDefaultCutoff( rcut, do_shift ) |
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call setCutoffEAM( rcut, localError) |
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call set_switch(GROUP_SWITCH, rsw, rcut) |
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