From 1c76e156d976369014a1b7b87b240205f6b6b9db Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 25 Aug 2018 17:19:48 +0200 Subject: [PATCH] new symmetry handling will be handled in a different branch --- src/lattice.f90 | 66 ------------------------------------------------- 1 file changed, 66 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index d175e2b2d..cf4749520 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -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, &