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! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! xtb is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public Licen
! along with xtb. If not, see <https://www.gnu.org/licenses/>.
!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
logical function equalrot(i,j,nall,thr,rot)
implicit none
integer i,j,nall
real*8 rot(3,nall),r,r1,thr
equalrot=.false.
r1=rot(1,i)**2+rot(2,i)**2+rot(3,i)**2
r=(rot(1,i)-rot(1,j))**2&
& +(rot(2,i)-rot(2,j))**2&
& +(rot(3,i)-rot(3,j))**2
if(sqrt(r)/sqrt(r1).lt.thr) equalrot=.true.
end function
logical function equalrot2(i,j,nall,thr,rot)
implicit none
integer i,j,nall
real*8 rot(3,0:nall),r,r1,r2,thr
equalrot2=.false.
r1=rot(1,i)**2+rot(2,i)**2+rot(3,i)**2
r2=rot(1,j)**2+rot(2,j)**2+rot(3,j)**2
r=(rot(1,i)-rot(1,j))**2&
& +(rot(2,i)-rot(2,j))**2&
& +(rot(3,i)-rot(3,j))**2
if(2.*sqrt(r)/(sqrt(r1)+sqrt(r2)).lt.thr) equalrot2=.true.
end function
real*8 function rotdiff(i,j,nall,rot)
implicit none
integer i,j,nall
real*8 rot(3,nall),r,r1,r2
r1=rot(1,i)**2+rot(2,i)**2+rot(3,i)**2
r2=rot(1,j)**2+rot(2,j)**2+rot(3,j)**2
r=(rot(1,i)-rot(1,j))**2&
& +(rot(2,i)-rot(2,j))**2&
& +(rot(3,i)-rot(3,j))**2
rotdiff=2.*sqrt(r)/(sqrt(r1)+sqrt(r2))
end function
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