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module notifyCutoffs |
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|
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use definitions |
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use do_Forces, only: setRlistDF |
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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 |
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use eam, only: setCutoffEAM |
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use switcheroo, only: set_switch |
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implicit none |
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|
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "fSwitchingFunction.h" |
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|
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public::cutoffNotify |
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|
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contains |
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|
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subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
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|
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real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
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|
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real(kind=dp) :: rtaper, rcut, rlist, ecr |
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integer :: localError |
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|
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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 |
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|
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if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then |
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write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr |
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endif |
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|
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call setRlistDF( rlist ) |
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call setCutoffsCharge( ecr, rtaper ) |
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call setCutoffsDipole( ecr, rtaper ) |
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call setCutoffsRF( ecr, rtaper ) |
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call setCutoffLJ( rcut, localError ) |
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call setCutoffEAM(rcut, localError) |
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|
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if (ecr.gt.rcut) then |
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call set_switch(GROUP_SWITCH, rtaper, ecr) |
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else |
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call set_switch(GROUP_SWITCH, rcut, rcut) |
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endif |
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|
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end subroutine cutoffNotify |
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|
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end module notifyCutoffs |
