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new symmetry handling will be handled in a different branch

This commit is contained in:
Martin Diehl 2018-08-25 17:19:48 +02:00
parent 025cbddd00
commit 1c76e156d9
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src/lattice.f90
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@ -1183,72 +1183,6 @@ real(pReal), dimension(4,36), parameter, private :: &
0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal &
],[4,36]) !< Symmetry operations as quaternions 24 for cubic, 12 for hexagonal = 36
! use this later on to substitute the matrix above
! if self.lattice == 'cubic':
! symQuats = [
! [ 1.0,0.0,0.0,0.0 ],
! [ 0.0,1.0,0.0,0.0 ],
! [ 0.0,0.0,1.0,0.0 ],
! [ 0.0,0.0,0.0,1.0 ],
! [ 0.0, 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2) ],
! [ 0.0, 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2) ],
! [ 0.0, 0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2) ],
! [ 0.0, 0.5*math.sqrt(2), 0.0,-0.5*math.sqrt(2) ],
! [ 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
! [ 0.0,-0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
! [ 0.5, 0.5, 0.5, 0.5 ],
! [-0.5, 0.5, 0.5, 0.5 ],
! [-0.5, 0.5, 0.5,-0.5 ],
! [-0.5, 0.5,-0.5, 0.5 ],
! [-0.5,-0.5, 0.5, 0.5 ],
! [-0.5,-0.5, 0.5,-0.5 ],
! [-0.5,-0.5,-0.5, 0.5 ],
! [-0.5, 0.5,-0.5,-0.5 ],
! [-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
! [ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
! [-0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2), 0.0 ],
! [-0.5*math.sqrt(2), 0.0,-0.5*math.sqrt(2), 0.0 ],
! [-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0, 0.0 ],
! [-0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0, 0.0 ],
! ]
! elif self.lattice == 'hexagonal':
! symQuats = [
! [ 1.0,0.0,0.0,0.0 ],
! [ 0.0,1.0,0.0,0.0 ],
! [ 0.0,0.0,1.0,0.0 ],
! [ 0.0,0.0,0.0,1.0 ],
! [-0.5*math.sqrt(3), 0.0, 0.0, 0.5 ],
! [-0.5*math.sqrt(3), 0.0, 0.0,-0.5 ],
! [ 0.0, 0.5*math.sqrt(3), 0.5, 0.0 ],
! [ 0.0,-0.5*math.sqrt(3), 0.5, 0.0 ],
! [ 0.0, 0.5,-0.5*math.sqrt(3), 0.0 ],
! [ 0.0,-0.5,-0.5*math.sqrt(3), 0.0 ],
! [ 0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
! [-0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
! ]
! elif self.lattice == 'tetragonal':
! symQuats = [
! [ 1.0,0.0,0.0,0.0 ],
! [ 0.0,1.0,0.0,0.0 ],
! [ 0.0,0.0,1.0,0.0 ],
! [ 0.0,0.0,0.0,1.0 ],
! [ 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
! [ 0.0,-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
! [ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
! [-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
! ]
! elif self.lattice == 'orthorhombic':
! symQuats = [
! [ 1.0,0.0,0.0,0.0 ],
! [ 0.0,1.0,0.0,0.0 ],
! [ 0.0,0.0,1.0,0.0 ],
! [ 0.0,0.0,0.0,1.0 ],
! ]
! else:
! symQuats = [
! [ 1.0,0.0,0.0,0.0 ],
! ]
public :: &
lattice_init, &
lattice_qDisorientation, &