rotaxang.f90

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! Copyright (C) 2006 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU Lesser General Public
! License. See the file COPYING for license details.
 
!BOP
! !ROUTINE: rotaxang
! !INTERFACE:
subroutine rotaxang(eps,rot,det,v,th)
! !INPUT/OUTPUT PARAMETERS:
!   eps : zero vector tolerance (in,real)
!   rot : rotation matrix (in,real(3,3))
!   det : matrix determinant (out,real)
!   v   : normalised axis vector (out,real(3))
!   th  : rotation angle (out,real)
! !DESCRIPTION:
!   Given a rotation matrix
!   $$ R(\hat{\bf v},\theta)=
!     \left(\begin{matrix}
!     \cos\theta+x^2(1-\cos\theta) &
!     xy(1-\cos\theta)+z\sin\theta &
!     xz(1-\cos\theta)-y\sin\theta \\
!     xy(1-\cos\theta)-z\sin\theta &
!     \cos\theta+y^2(1-\cos\theta) &
!     yz(1-\cos\theta)+x\sin\theta \\
!     xz(1-\cos\theta)+y\sin\theta &
!     yz(1-\cos\theta)-x\sin\theta &
!     \cos\theta+z^2(1-\cos\theta)
!    \end{matrix}\right), $$
!   this routine determines the axis of rotation $\hat{\bf v}$ and the angle of
!   rotation $\theta$. If $R$ corresponds to an improper rotation then only the
!   proper part is used and {\tt det} is set to $-1$. The rotation convention
!   follows the `right-hand rule'.
!
! !REVISION HISTORY:
!   Created December 2006 (JKD)
!EOP
!BOC
implicit none
! arguments
real(8), intent(in) :: eps,rot(3,3)
real(8), intent(out) :: det,v(3),th
! local variables
real(8), parameter :: pi=3.1415926535897932385d0
real(8) rotp(3,3),t1,t2
! find the determinant and proper rotation matrix
det=rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) &
   +rot(2,1)*(rot(3,2)*rot(1,3)-rot(1,2)*rot(3,3)) &
   +rot(3,1)*(rot(1,2)*rot(2,3)-rot(2,2)*rot(1,3))
if (abs(det-1.d0) < eps) then
  det=1.d0
  rotp(1:3,1:3)=rot(1:3,1:3)
else if (abs(det+1.d0) < eps) then
  det=-1.d0
  rotp(1:3,1:3)=-rot(1:3,1:3)
else
  goto 10
end if
v(1)=0.5d0*(rotp(2,3)-rotp(3,2))
v(2)=0.5d0*(rotp(3,1)-rotp(1,3))
v(3)=0.5d0*(rotp(1,2)-rotp(2,1))
t1=sqrt(v(1)**2+v(2)**2+v(3)**2)
t2=0.5d0*(rotp(1,1)+rotp(2,2)+rotp(3,3)-1.d0)
if (abs(abs(t2)-1.d0) > eps) then
! theta not equal to 0 or pi
  th=-atan2(t1,t2)
  v(1:3)=v(1:3)/t1
else
! special case of sin(th)=0
  if (t2 > 0.d0) then
! zero angle: axis arbitrary
    th=0.d0
    v(1)=0.d0; v(2)=0.d0; v(3)=1.d0
  else
! rotation by pi
    th=pi
    if ((rotp(1,1) >= rotp(2,2)).and.(rotp(1,1) >= rotp(3,3))) then
      if (rotp(1,1) < (-1.d0+eps)) goto 10
      v(1)=sqrt(0.5d0*abs(rotp(1,1)+1.d0))
      v(2)=(rotp(2,1)+rotp(1,2))/(4.d0*v(1))
      v(3)=(rotp(3,1)+rotp(1,3))/(4.d0*v(1))
    else if ((rotp(2,2) >= rotp(1,1)).and.(rotp(2,2) >= rotp(3,3))) then
      if (rotp(2,2) < (-1.d0+eps)) goto 10
      v(2)=sqrt(0.5d0*abs(rotp(2,2)+1.d0))
      v(3)=(rotp(3,2)+rotp(2,3))/(4.d0*v(2))
      v(1)=(rotp(1,2)+rotp(2,1))/(4.d0*v(2))
    else
      if (rotp(3,3) < (-1.d0+eps)) goto 10
      v(3)=sqrt(0.5d0*abs(rotp(3,3)+1.d0))
      v(1)=(rotp(1,3)+rotp(3,1))/(4.d0*v(3))
      v(2)=(rotp(2,3)+rotp(3,2))/(4.d0*v(3))
    end if
  end if
end if
return
10 continue
write(*,*)
write(*,'("Error(rotaxang): invalid rotation matrix:")')
write(*,'(3G18.10)') rot(1,1:3)
write(*,'(3G18.10)') rot(2,1:3)
write(*,'(3G18.10)') rot(3,1:3)
write(*,*)
stop
end subroutine
!EOC