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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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#include "simError.h" |
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|
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public::cutoffNotify |
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|
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contains |
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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_rsw, this_rlist ) |
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|
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subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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|
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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|
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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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|
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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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|
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if (rcut .lt. rsw) then |
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|
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write(painCave%errMsg, *) 'cutoffRadius is ', rcut, & |
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achar(10) // achar(9), & |
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'but switchingRadius is set larger at ', rsw , & |
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achar(10) // achar(9) , & |
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'That is probably not what you wanted to do!', & |
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achar(10) // achar(0) |
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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|
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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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|
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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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|
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if (rcut .lt. rsw) then |
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|
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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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|
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painCave%severity = OOPSE_WARNING |
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painCave%isFatal = .false. |
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call c_simError(painCave) |
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call handleWarning("cutoffNotify", errMsg) |
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endif |
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|
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|
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if (rlist .lt. rcut) then |
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|
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write(painCave%errMsg, *) 'neighborListRadius is ', rlist, & |
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achar(10) // achar(9), & |
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'but cutoffRadius is set larger at ', rcut , & |
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achar(10) // achar(9) , & |
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'That is probably a programming error!', & |
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achar(10) // achar(0) |
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painCave%severity = OOPSE_WARNING |
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painCave%isFatal = .false. |
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call c_simError(painCave) |
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|
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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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|
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call handleWarning("cutoffNotify", errMsg) |
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|
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endif |
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|
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|
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do_shift = .false. |
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if (abs(rcut-rsw) .lt. 0.0001) then |
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|
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write(painCave%errMsg,*) 'cutoffRadius and switchingRadius', & |
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achar(10) // achar(9), & |
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'are set to the same value. OOPSE will use', & |
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achar(10) // achar(9), & |
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'shifted Lennard-Jones potentials instead of', & |
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achar(10) // achar(9), & |
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'switching functions.', & |
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achar(10) // achar(0) |
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painCave%severity = OOPSE_INFO |
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painCave%isFatal = .false. |
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call c_simError(painCave) |
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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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|
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call handleInfo("cutoffNotify", errMsg) |
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|
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do_shift = .true. |
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endif |