diff --git a/src/lattice.f90 b/src/lattice.f90 index 724857b6d..a3a790574 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1181,43 +1181,43 @@ module lattice real(pReal), dimension(4,36), parameter, private :: & lattice_symOperations = reshape([& - 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations - 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal, & ! 2-fold symmetry - 0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, & - 0.0_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, & - 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, -0.7071067811865476_pReal, & - 0.0_pReal, -0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, & - 0.0_pReal, 0.7071067811865476_pReal, -0.7071067811865476_pReal, 0.0_pReal, & - 0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & ! 3-fold symmetry - -0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & - 0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, & - -0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, & - 0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, & - -0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, & - 0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, & - -0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, & - 0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry - 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & - -0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, & - 0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, & - 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & - -0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, & - 0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, & - 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, & - -0.7071067811865476_pReal, 0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, & + 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations + 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), & ! 2-fold symmetry + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & ! 3-fold symmetry + -0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & + 0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, & + -0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, & + 0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, & + -0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, & + 0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, & + -0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry + 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & + 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, & + -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), & ! - 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! hexagonal symmetry operations - 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & ! 2-fold symmetry - 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & - 0.0_pReal, 0.5_pReal, 0.866025403784439_pReal, 0.0_pReal, & - 0.0_pReal, -0.5_pReal, 0.866025403784439_pReal, 0.0_pReal, & - 0.0_pReal, 0.866025403784439_pReal, 0.5_pReal, 0.0_pReal, & - 0.0_pReal, -0.866025403784439_pReal, 0.5_pReal, 0.0_pReal, & - 0.866025403784439_pReal, 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry - -0.866025403784439_pReal, 0.0_pReal, 0.0_pReal, 0.5_pReal, & - 0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, & - -0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, & - 0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal & + 1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! hexagonal symmetry operations + 0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & ! 2-fold symmetry + 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, & + 0.0_pReal, 0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & + 0.0_pReal, -0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, & + 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & + 0.0_pReal, -2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, & + 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry + -2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & + 0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), & + -0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), & + 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 public :: &