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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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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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if (rcut .lt. rsw) then |
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< |
write(*,*) 'warning, rcut = ', rcut, ' but rsw = ', rsw |
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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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if (rlist .lt. rcut) then |
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< |
write(*,*) 'warning, rlist = ', rlist, ' but rcut = ', rcut |
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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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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' |
48 |
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write(*,*) ' shifted Lennard-Jones potentials instead of' |
49 |
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write(*,*) ' switching functions.' |
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do_shift = .true. |
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endif |
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call setRlistDF( rlist ) |
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call setCutoffsCharge( rcut, rsw ) |
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call setCutoffsDipole( rcut, rsw ) |
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call setCutoffsRF( rcut, rsw ) |
55 |
< |
call setCutoffLJ( rcut, localError ) |
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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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