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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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use status |
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implicit none |
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PRIVATE |
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character(len = statusMsgSize) :: errMsg |
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#define __FORTRAN90 |
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#include "fSwitchingFunction.h" |
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public::cutoffNotify |
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contains |
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public::cutoffNotify |
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contains |
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subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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subroutine cutoffNotify( 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) :: 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(errMsg, *) 'cutoffRadius is ', rcut, newline // tab, & |
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'but switchingRadius is set larger at ', rsw , newline // tab, & |
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'That is probably not what you wanted to do!' |
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call handleWarning("cutoffNotify", errMsg) |
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endif |
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real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est |
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if (rlist .lt. rcut) then |
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write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
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// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
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// tab, 'That is probably a programming error!' |
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call handleWarning("cutoffNotify", errMsg) |
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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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real(kind=dp) :: rtaper, rcut, rlist, ecr |
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integer :: localError |
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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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write(errMsg, *) 'cutoffRadius and switchingRadius', newline & |
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// tab, 'are set to the same value. OOPSE will use', newline & |
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// tab, 'shifted Lennard-Jones potentials instead of', newline & |
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// tab, 'switching functions.' |
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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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call handleInfo("cutoffNotify", errMsg) |
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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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do_shift = .true. |
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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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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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