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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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|
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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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subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
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real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
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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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> |
call handleWarning("cutoffNotify", errMsg) |
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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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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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< |
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> |
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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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> |
|
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> |
write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
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> |
// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
| 49 |
> |
// 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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< |
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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> |
|
| 58 |
> |
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.' |
| 62 |
> |
|
| 63 |
> |
call handleInfo("cutoffNotify", errMsg) |
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> |
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do_shift = .true. |
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+ |
|
| 67 |
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endif |
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|
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call setRlistDF( rlist ) |
