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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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contains |
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< |
subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est ) |
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> |
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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< |
real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
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> |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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< |
real(kind=dp) :: rtaper, rcut, rlist, ecr |
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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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rcut = this_rcut |
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rsw = this_rsw |
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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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< |
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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> |
if (rcut .lt. rsw) then |
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> |
write(*,*) 'cutoffNotify warning: cutoffRadius is ', rcut |
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> |
write(*,*) ' but switchingRadius is set larger at ', rsw |
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> |
write(*,*) ' That is probably not what you wanted to do!' |
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endif |
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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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> |
if (rlist .lt. rcut) then |
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> |
write(*,*) 'cutoffNotify warning: neighborListRadius is ', rlist |
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> |
write(*,*) ' but cutoffRadius is set larger at ', rcut |
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> |
write(*,*) ' That is probably a programming error!' |
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> |
endif |
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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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> |
do_shift = .false. |
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> |
if (abs(rcut-rsw) .lt. 0.0001) then |
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> |
write(*,*) 'cutoffNotify info: cutoffRadius and switchingRadius' |
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> |
write(*,*) ' are set to the same value. OOPSE will use' |
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> |
write(*,*) ' shifted Lennard-Jones potentials instead of' |
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> |
write(*,*) ' switching functions.' |
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> |
do_shift = .true. |
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endif |
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+ |
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+ |
call setRlistDF( rlist ) |
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+ |
call setCutoffsRF( rcut, rsw ) |
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call setCutoffLJ( rcut, do_shift, localError ) |
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call setCutoffEAM( rcut, localError) |
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call set_switch(GROUP_SWITCH, rsw, rcut) |
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end subroutine cutoffNotify |
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