mirror of https://gitlab.com/QEF/q-e.git
157 lines
8.2 KiB
Fortran
157 lines
8.2 KiB
Fortran
!
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! Copyright (C) 2008 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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SUBROUTINE cubicspinsym(d_spin)
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!-----------------------------------------------------------------------
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!
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! Provides symmetry operations in the spin space for all cubic and
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! lower-symmetry (excepted Hexagonal and Trigonal) bravais lattices
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!
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USE kinds
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USE symm_base, ONLY : nsym, sname
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!
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IMPLICIT NONE
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!
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! first the input/output variables
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!
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COMPLEX(DP) :: d_spin(2,2,48)
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! output: the symmetries of the system in the j=1/2 subspace
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!
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! here the local parameters
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!
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REAL(DP), parameter :: cost1=0.707106781186547d0, cost2=0.5d0, &
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mcost1=-0.707106781186547d0, mcost2=-0.5d0
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!
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! and the local variables
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!
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COMPLEX(DP) :: id_spin(2,2,48)
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!
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! symmetry matrices in the j=1/2 subspace
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!
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INTEGER :: i,j
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!
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! counter over the rotations
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! counter over the rotations
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!
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CHARACTER :: isname (48) * 45
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!
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! full name of the rotational part of each symmetry operation
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!
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data isname/&
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& 'identity ',&
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& '180 deg rotation - cart. axis [0,0,1] ',&
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& '180 deg rotation - cart. axis [0,1,0] ',&
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& '180 deg rotation - cart. axis [1,0,0] ',&
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& '180 deg rotation - cart. axis [1,1,0] ',&
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& '180 deg rotation - cart. axis [1,-1,0] ',&
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& ' 90 deg rotation - cart. axis [0,0,-1] ',&
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& ' 90 deg rotation - cart. axis [0,0,1] ',&
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& '180 deg rotation - cart. axis [1,0,1] ',&
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& '180 deg rotation - cart. axis [-1,0,1] ',&
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& ' 90 deg rotation - cart. axis [0,1,0] ',&
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& ' 90 deg rotation - cart. axis [0,-1,0] ',&
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& '180 deg rotation - cart. axis [0,1,1] ',&
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& '180 deg rotation - cart. axis [0,1,-1] ',&
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& ' 90 deg rotation - cart. axis [-1,0,0] ',&
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& ' 90 deg rotation - cart. axis [1,0,0] ',&
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& '120 deg rotation - cart. axis [-1,-1,-1] ',&
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& '120 deg rotation - cart. axis [-1,1,1] ',&
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& '120 deg rotation - cart. axis [1,1,-1] ',&
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& '120 deg rotation - cart. axis [1,-1,1] ',&
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& '120 deg rotation - cart. axis [1,1,1] ',&
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& '120 deg rotation - cart. axis [-1,1,-1] ',&
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& '120 deg rotation - cart. axis [1,-1,-1] ',&
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& '120 deg rotation - cart. axis [-1,-1,1] ',&
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& 'inversion ',&
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& 'inv. 180 deg rotation - cart. axis [0,0,1] ',&
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& 'inv. 180 deg rotation - cart. axis [0,1,0] ',&
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& 'inv. 180 deg rotation - cart. axis [1,0,0] ',&
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& 'inv. 180 deg rotation - cart. axis [1,1,0] ',&
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& 'inv. 180 deg rotation - cart. axis [1,-1,0] ',&
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& 'inv. 90 deg rotation - cart. axis [0,0,-1] ',&
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& 'inv. 90 deg rotation - cart. axis [0,0,1] ',&
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& 'inv. 180 deg rotation - cart. axis [1,0,1] ',&
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& 'inv. 180 deg rotation - cart. axis [-1,0,1] ',&
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& 'inv. 90 deg rotation - cart. axis [0,1,0] ',&
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& 'inv. 90 deg rotation - cart. axis [0,-1,0] ',&
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& 'inv. 180 deg rotation - cart. axis [0,1,1] ',&
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& 'inv. 180 deg rotation - cart. axis [0,1,-1] ',&
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& 'inv. 90 deg rotation - cart. axis [-1,0,0] ',&
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& 'inv. 90 deg rotation - cart. axis [1,0,0] ',&
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& 'inv. 120 deg rotation - cart. axis [-1,-1,-1]',&
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& 'inv. 120 deg rotation - cart. axis [-1,1,1] ',&
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& 'inv. 120 deg rotation - cart. axis [1,1,-1]' ,&
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& 'inv. 120 deg rotation - cart. axis [1,-1,1] ',&
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& 'inv. 120 deg rotation - cart. axis [1,1,1] ',&
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& 'inv. 120 deg rotation - cart. axis [-1,1,-1] ',&
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& 'inv. 120 deg rotation - cart. axis [1,-1,-1]',&
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& 'inv. 120 deg rotation - cart. axis [-1,-1,1] ' /
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data id_spin / (-1.d0,0.d0), (0.d0,0.d0), (0.d0,0.d0), (-1.d0,0.d0), &
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(0.d0,-1.d0), (0.d0,0.d0), (0.d0,0.d0), (0.d0,1.d0), &
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(0.d0,0.d0), (1.d0,0.d0), (-1.d0,0.d0), (0.d0,0.d0), &
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(0.d0,0.d0), (0.d0,-1.d0), (0.d0,-1.d0), (0.d0,0.d0), &
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(0.d0,0.d0), (mcost1,mcost1), (cost1,mcost1),(0.d0,0.d0), &
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(0.d0,0.d0), (cost1,mcost1), (mcost1,mcost1), (0.d0,0.d0), &
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(cost1,mcost1), (0.d0,0.d0), (0.d0,0.d0), (cost1,cost1), &
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(mcost1,mcost1),(0.d0,0.d0), (0.d0,0.d0), (mcost1,cost1), &
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(0.d0,mcost1), (0.d0,mcost1), (0.d0,mcost1), (0.d0,cost1), &
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(0.d0,mcost1), (0.d0,cost1), (0.d0,cost1), (0.d0,cost1), &
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(mcost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (mcost1,0.d0), &
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(cost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (cost1,0.d0), &
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(0.d0,mcost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,cost1), &
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(0.d0,cost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,mcost1), &
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(mcost1,0.d0), (0.d0,cost1), (0.d0,cost1), (mcost1,0.d0), &
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(mcost1,0.d0), (0.d0,mcost1), (0.d0,mcost1), (mcost1,0.d0), &
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(cost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(cost2,cost2), &
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(mcost2,mcost2),(mcost2,cost2),(cost2,cost2),(mcost2,cost2), &
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(mcost2,cost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),&
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(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),(mcost2,cost2),&
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(mcost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,cost2),&
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(mcost2,cost2),(mcost2,cost2),(cost2,cost2),(mcost2,mcost2),&
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(cost2,mcost2),(mcost2,cost2),(cost2,cost2),(cost2,cost2), &
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(mcost2,mcost2),(cost2,cost2),(mcost2,cost2),(mcost2,cost2), &
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(-1.d0,0.d0), (0.d0,0.d0), (0.d0,0.d0), (-1.d0,0.d0), &
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(0.d0,-1.d0), (0.d0,0.d0), (0.d0,0.d0), (0.d0,1.d0), &
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(0.d0,0.d0), (1.d0,0.d0), (-1.d0,0.d0), (0.d0,0.d0), &
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(0.d0,0.d0), (0.d0,-1.d0), (0.d0,-1.d0), (0.d0,0.d0), &
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(0.d0,0.d0), (mcost1,mcost1), (cost1,mcost1),(0.d0,0.d0), &
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(0.d0,0.d0), (cost1,mcost1), (mcost1,mcost1), (0.d0,0.d0), &
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(cost1,mcost1), (0.d0,0.d0), (0.d0,0.d0), (cost1,cost1), &
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(mcost1,mcost1),(0.d0,0.d0), (0.d0,0.d0), (mcost1,cost1), &
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(0.d0,mcost1), (0.d0,mcost1), (0.d0,mcost1), (0.d0,cost1), &
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(0.d0,mcost1), (0.d0,cost1), (0.d0,cost1), (0.d0,cost1), &
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(mcost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (mcost1,0.d0), &
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(cost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (cost1,0.d0), &
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(0.d0,mcost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,cost1), &
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(0.d0,cost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,mcost1), &
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(mcost1,0.d0), (0.d0,cost1), (0.d0,cost1), (mcost1,0.d0), &
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(mcost1,0.d0), (0.d0,mcost1), (0.d0,mcost1), (mcost1,0.d0), &
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(cost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(cost2,cost2), &
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(mcost2,mcost2),(mcost2,cost2),(cost2,cost2),(mcost2,cost2), &
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(mcost2,cost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),&
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(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),(mcost2,cost2),&
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(mcost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,cost2),&
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(mcost2,cost2),(mcost2,cost2),(cost2,cost2),(mcost2,mcost2), &
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(cost2,mcost2),(mcost2,cost2),(cost2,cost2),(cost2,cost2), &
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(mcost2,mcost2),(cost2,cost2), (mcost2,cost2), (mcost2,cost2) /
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d_spin = (0.d0,0.d0)
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DO i=1,nsym
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DO j=1,48
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IF (sname(i)==isname(j)) THEN
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d_spin(1,1,i)=id_spin(1,1,j)
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d_spin(2,1,i)=id_spin(2,1,j)
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d_spin(1,2,i)=id_spin(1,2,j)
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d_spin(2,2,i)=id_spin(2,2,j)
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ENDIF
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ENDDO
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ENDDO
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RETURN
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!
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END SUBROUTINE cubicspinsym
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