mirror of https://gitlab.com/QEF/q-e.git
8062 lines
245 KiB
Fortran
8062 lines
245 KiB
Fortran
!
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! Copyright (C) 2014 Federico Zadra
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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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MODULE wy_pos
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USE kinds, ONLY : DP
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IMPLICIT NONE
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SAVE
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PRIVATE
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PUBLIC wypos
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CONTAINS
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SUBROUTINE wypos(tau,wp,inp1,inp2,space_group_number,uniqueb,&
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rhombohedral,origin_choice)
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!-----------------------------------------------------------
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! Convert atomic positions given in Wyckoff convention:
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! multiplicity-letter + parameter(s), to crystal positions
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! wp = Wyckoff label (e.g. 8c)
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! inp1, inp2 = parameter(s) (if needed)
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!-----------------------------------------------------------
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REAL(DP), DIMENSION(3), INTENT(OUT) :: tau
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REAL(DP), INTENT(IN) :: inp1, inp2
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CHARACTER(LEN=*), INTENT (IN) :: wp
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INTEGER, INTENT(IN) :: space_group_number
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LOGICAL, INTENT(IN) :: uniqueb, rhombohedral
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INTEGER, INTENT(IN) :: origin_choice
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tau=1.d5
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SELECT CASE (space_group_number)
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CASE (2) !P-1
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IF (TRIM(wp)=='1a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1c') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1d') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1e') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1f') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1g') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1h') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ENDIF
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CASE (3) !P2
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IF (uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1c') THEN
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tau(1)=0.5_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1d') THEN
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tau(1)=0.5_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='1c') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='1d') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=inp1
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ENDIF
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ENDIF
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CASE (5) !C2
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IF (uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ENDIF
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ENDIF
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CASE (6) !Pm
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IF (uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=inp1
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tau(2)=0.0_DP
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tau(3)=inp2
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=inp1
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tau(2)=0.5_DP
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tau(3)=inp2
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.5_DP
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ENDIF
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ENDIF
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CASE (8) !Cm
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IF (uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=inp1
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tau(2)=0.0_DP
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tau(3)=inp2
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.0_DP
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ENDIF
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ENDIF
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CASE (10) !P2/m
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IF (uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1c') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1d') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1e') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1f') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1g') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1h') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2i') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2j') THEN
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tau(1)=0.5_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2k') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2l') THEN
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tau(1)=0.5_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2m') THEN
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tau(1)=inp1
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tau(2)=0.0_DP
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tau(3)=inp2
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ELSEIF (TRIM(wp)=='2n') THEN
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tau(1)=inp1
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tau(2)=0.5_DP
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tau(3)=inp2
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='1a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1b') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1c') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1d') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1e') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1f') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='1g') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='1h') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2i') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2j') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2k') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2l') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2m') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2n') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.5_DP
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ENDIF
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ENDIF
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CASE (11) !P2(1)/m
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IF (uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2e') THEN
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tau(1)=inp1
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tau(2)=0.25_DP
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tau(3)=inp2
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2e') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.25_DP
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ENDIF
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ENDIF
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CASE (12) !C2/m
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IF (uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='4e') THEN
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tau(1)=0.25_DP
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tau(2)=0.25_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='4f') THEN
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tau(1)=0.25_DP
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tau(2)=0.25_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='4g') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='4h') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='4i') THEN
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tau(1)=inp1
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tau(2)=0.0_DP
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tau(3)=inp2
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='4e') THEN
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tau(1)=0.0_DP
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tau(2)=0.25_DP
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tau(3)=0.25_DP
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ELSEIF (TRIM(wp)=='4f') THEN
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tau(1)=0.5_DP
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tau(2)=0.25_DP
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tau(3)=0.25_DP
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ELSEIF (TRIM(wp)=='4g') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='4h') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='4i') THEN
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tau(1)=inp1
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tau(2)=inp2
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tau(3)=0.0_DP
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ENDIF
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ENDIF
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CASE (13) !P2/c
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IF (uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.5_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.5_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2e') THEN
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tau(1)=0.0_DP
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tau(2)=inp1
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tau(3)=0.25_DP
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ELSEIF (TRIM(wp)=='2f') THEN
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tau(1)=0.5_DP
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tau(2)=inp1
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tau(3)=0.25_DP
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ENDIF
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ELSEIF (.NOT.uniqueb) THEN
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IF (TRIM(wp)=='2a') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2b') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2c') THEN
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tau(1)=0.0_DP
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tau(2)=0.0_DP
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tau(3)=0.5_DP
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ELSEIF (TRIM(wp)=='2d') THEN
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tau(1)=0.0_DP
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tau(2)=0.5_DP
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tau(3)=0.0_DP
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ELSEIF (TRIM(wp)=='2e') THEN
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tau(1)=0.25_DP
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tau(2)=0.0_DP
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tau(3)=inp1
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ELSEIF (TRIM(wp)=='2f') THEN
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tau(1)=0.25_DP
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tau(2)=0.5_DP
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tau(3)=inp1
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ENDIF
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ENDIF
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CASE (14) !-P2(1)/c
|
|
IF (uniqueb) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
|
|
ELSEIF (.NOT.uniqueb) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
ENDIF
|
|
|
|
CASE (15) !C2/c
|
|
IF (uniqueb) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25
|
|
ENDIF
|
|
|
|
|
|
ELSEIF (.NOT.uniqueb) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ENDIF
|
|
|
|
CASE (16) !P222
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2n') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2o') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2p') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2q') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2r') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2s') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2t') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (17) !P222(1)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (18) !P2(1)2(1)2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (20) !C222(1)
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (21) !C222
|
|
|
|
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (22) !F222
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (23) !I222
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (24) !I2(1)2(1)2(1)
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (25) !Pmm2
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (26) !Pmc2(1)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (27) !Pcc2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (28) !Pma2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (30) !Pca2(1)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (31) !Pmn2(1)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (32) !Pba2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (34) !Pnn2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (35) !Cmm2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (36) !Cmc2(1)
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (37) !Ccc2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (38) !Amm2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (39) !Aem2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (40) !Ama2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (41) !Aea2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (42) !Fmm2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (43) !Fdd2
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (44) !Imm2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (45) !Iba2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (46) !Ima2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (47) !Pmmm
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2n') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2o') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2p') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2q') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2r') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2s') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2t') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4u') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4v') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4w') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4x') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4y') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4z') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (48) !Pnnn
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (49) !Pccm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4n') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4o') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4p') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4q') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (50) !Pban
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (51) !Pmma
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (52) !Pnna
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (53) !Pmna
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (54) !Pcca
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (55) !Pbam
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (56) !Pccn
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (57) !Pbcm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (58) !Pnnm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
|
|
|
|
CASE (59) !Pmmn
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (60) !Pbcn
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (61) !Pbca
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (62) !Pnma
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (63) !Cmcm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (64) !Cmce
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (65) !Cmmm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8n') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8p') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8q') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (66) !Cccm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (67) !Cmma
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (68) !Ccce
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (69) !Fmmm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16j') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='16n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='16o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (70) !Fddd
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16g') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (71) !Immm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (72) !Ibam
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (73) !Ibca
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (74) !Imma
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (75) !P4
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (77) !P4(2)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (79) !I4(2)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (80) !I4(1)
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (81) !P-4
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (82) !I-4
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (83) !P4/m
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (84)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (85)
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (86)
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (87) !I4/m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (88) !I4(1)/a
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (89) !P422
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (90) !P42(1)2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (91) !P4(1)22
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.375_DP
|
|
ENDIF
|
|
|
|
CASE (92) !P4(1)2(1)2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (93) !P4(2)22
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.75_DP
|
|
ENDIF
|
|
|
|
CASE (94) !P4(2)2(1)2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (95) !P4(3)22
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.625_DP
|
|
ENDIF
|
|
|
|
CASE (96) !P4(2)2(1)2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (97) !I422
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (98) !I4(1)22
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=-inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ENDIF
|
|
|
|
CASE (99) !P4mm
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (100) !P4bm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (101) !P4(2)cm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (102) !P4(2)nm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (103) !P4cc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (104) !P4nc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (105) !P4(2)mc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (106) !P4(2)bc
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (107) !I4mm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (108) !I4cm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (109) !I4(1)md
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (110) !I4(1)cd
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (111) !P-42m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (112) !P-42c
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (113) !P-42(1)m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (114) !P-42(1)c
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (115) !P-4m2
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (116) !P4c2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (117) !P-4b2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (118) !P-4n2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (119) !I-4m2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (120) !I-4c2
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (121) !I-42m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (122) !I-42d
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (123) !P4/mmm
|
|
|
|
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8p') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8q') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8r') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8s') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8t') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (124) !P4/mmc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (125) !P/nbm
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (126)
|
|
IF (origin_choice==1) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (127) !P4/mbm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (128) !P4/mnc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (129) !P4/nmm
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
|
|
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (130) !P4/ncc
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (131) !P4(2)/mmc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8o') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8p') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='8q') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (132) !P4(2)mcm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (133) !P4(2)/nbc
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.00_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (134) !P4(2)/nnm
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ENDIF
|
|
|
|
CASE (135) !P3(2)/mbc
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (136) !P4(2)/mnm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (137) !P4(2)/nmc
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (138) !P4(2)/ncm
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (139) !I4/mmm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='16n') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (140) !I4/mcm
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8f') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.5_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (141) !I4(1)/amd
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.375_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.25_DP
|
|
tau(3)=0.875_DP
|
|
ELSEIF (TRIM(wp)=='16h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ENDIF
|
|
|
|
CASE (142) !I4(1)/acd
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.375_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1+0.25_DP
|
|
tau(3)=0.125_DP
|
|
ENDIF
|
|
|
|
ENDIF
|
|
|
|
CASE(143) !P3
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (146) !R3
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ELSE !If HEXAGONAL
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE(147) !P-3
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (148) !R-3
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='9d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='9e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (149) !P312
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1e') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1f') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (150) !P321
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (151) !P3(1)12
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=1.0_DP/3.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=5.0_DP/6.0_DP
|
|
ENDIF
|
|
|
|
CASE (152) !P3(1)21
|
|
IF (TRIM(wp)=='31') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=1.0_DP/3.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=5.0_DP/6.0_DP
|
|
ENDIF
|
|
|
|
CASE (153) !P3(2)12
|
|
IF (TRIM(wp)=='31') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=2.0_DP/3.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=1.0_DP/6.0_DP
|
|
ENDIF
|
|
|
|
CASE (154) !3(2)21
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=2.0_DP/3.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=1.0_DP/3.0_DP
|
|
ENDIF
|
|
|
|
CASE (155) !R32
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='9d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='9e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (156) !P-3m1
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (157) !P31m
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (158) !P3c1
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (159) !P31c
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (160) !R3m
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='9b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (161) !R3c
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='6a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (162) !P-31m
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (163) !P-31c
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (164) !P-3m1
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (165) !P-3c1
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (166) !R-3m
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='9d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='9e') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='18f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='18g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='18h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (167) !R-3c
|
|
IF (rhombohedral) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1+0.5_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
ELSEIF (.NOT.rhombohedral) THEN
|
|
IF (TRIM(wp)=='6a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='18d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='18e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (168) !P6
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (171) !P6/m
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (172) !P6(4)
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (173) !P6(3)
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (174) !P-6
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1e') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1f') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (175) !P6/m
|
|
|
|
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (176) !P6(3)/m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (177) !P622
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (178) !P6(1)22
|
|
IF (TRIM(wp)=='6a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (179) !P6(5)22
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.75_DP
|
|
ENDIF
|
|
|
|
CASE (180) !P6(2)22
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (181) !P6(4)22
|
|
IF (TRIM(wp)=='3a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (182) !P6(3)22
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (183) !P6mm
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (184) !P6cc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (185) !P6(3)cm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (186) !P6(3)mc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (187) !P-6m2
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='1e') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1f') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='2i') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (188) !P-6c2
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2f') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4i') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=-inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (189) !P-62m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (190) !P-62c
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=2.0_DP/3.0_DP
|
|
tau(2)=1.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (191) !P6/mmm
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='3g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12n') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='12o') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='12p') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12q') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (192) !P6/mcc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12l') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (193) !P6(3)/mcm
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8h') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (194) !P6(3)mmc
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='2b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2c') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='2d') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='4f') THEN
|
|
tau(1)=1.0_DP/3.0_DP
|
|
tau(2)=2.0_DP/3.0_DP
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp2
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=2*inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (195) !P23
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (196) !F23
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (197) !I23
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
CASE (198) !P2(1)3
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (199) !I2(1)3
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12b') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (200) !Pm-3
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='12k') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (201) !Pn-3
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (202) !Fm-3
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='32f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='48h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (203) !Fd-3
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (204) ! Im-3
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (205) !Pa-3
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
CASE (206) !Ia-3
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (207) !P432
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
|
|
CASE (208) !P4(2)32
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12k') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='12l') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.5_DP
|
|
ENDIF
|
|
|
|
CASE (209) !F432
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='32f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48h') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (210) !F4(1)32
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
CASE (211) !I432
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.5_DP
|
|
ENDIF
|
|
|
|
CASE (212) !P4(3)32
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
CASE (213) !P4(1)32
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.375_DP
|
|
tau(2)=0.375_DP
|
|
tau(3)=0.375_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.875_DP
|
|
tau(2)=0.875_DP
|
|
tau(3)=0.875_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.25_DP
|
|
ENDIF
|
|
|
|
CASE (214) !I4(I)32
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.875_DP
|
|
tau(2)=0.875_DP
|
|
tau(3)=0.875_DP
|
|
ELSEIF (TRIM(wp)=='12c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.25_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
|
|
CASE (215) !P-43m
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (216) !F-43m
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4d') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='16e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='48h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (217) !I-43m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (218) !P-43n
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ENDIF
|
|
|
|
CASE (219) !F-43c
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (220) !I-43d
|
|
IF (TRIM(wp)=='12a') THEN
|
|
tau(1)=0.375_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12b') THEN
|
|
tau(1)=0.875_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ENDIF
|
|
|
|
CASE (221) !Pm-3m
|
|
IF (TRIM(wp)=='1a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='1b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='3d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12j') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='24l') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='24m') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
|
|
CASE (222) !Pn-3n
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (223) !Pm-3n
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16i') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24j') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='24k') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (224) !Pn-3m
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.75_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='24i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='24j') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='24k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4c') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='6d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.75_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='8e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='12f') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='12g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.75_DP
|
|
ELSEIF (TRIM(wp)=='24i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='24j') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='24k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (225) !Fm-3m
|
|
IF (TRIM(wp)=='4a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='4b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='48h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48i') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='96j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='96k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (226) !Fm-3c
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='48e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='64g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='96h') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='96i') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (227) !Fd-3m
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.625_DP
|
|
tau(2)=0.625_DP
|
|
tau(3)=0.625_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='96g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='96h') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='8a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='8b') THEN
|
|
tau(1)=0.375_DP
|
|
tau(2)=0.375_DP
|
|
tau(3)=0.375_DP
|
|
ELSEIF (TRIM(wp)=='16c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16d') THEN
|
|
tau(1)=0.5_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='96g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='96h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (228) !Fd-3c
|
|
IF (origin_choice==1) THEN
|
|
IF (TRIM(wp)=='16a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='32b') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='32c') THEN
|
|
tau(1)=0.375_DP
|
|
tau(2)=0.375_DP
|
|
tau(3)=0.375_DP
|
|
ELSEIF (TRIM(wp)=='48d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='64e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='96f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='96g') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
ELSEIF (origin_choice==2) THEN
|
|
IF (TRIM(wp)=='16a') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='32b') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='32c') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='48d') THEN
|
|
tau(1)=0.875_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='64e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='96f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='96g') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1
|
|
ENDIF
|
|
ENDIF
|
|
|
|
CASE (229) !Im-3m
|
|
IF (TRIM(wp)=='2a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='6b') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.5_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='8c') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.25_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='12d') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='12e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='24g') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.5_DP
|
|
ELSEIF (TRIM(wp)=='24h') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48i') THEN
|
|
tau(1)=0.25_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.5_DP
|
|
ELSEIF (TRIM(wp)=='48j') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ELSEIF (TRIM(wp)=='48k') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp2
|
|
ENDIF
|
|
|
|
CASE (230) !Ia-3d
|
|
IF (TRIM(wp)=='16a') THEN
|
|
tau(1)=0.0_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.0_DP
|
|
ELSEIF (TRIM(wp)=='16b') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.125_DP
|
|
tau(3)=0.125_DP
|
|
ELSEIF (TRIM(wp)=='24c') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='24d') THEN
|
|
tau(1)=0.375_DP
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='32e') THEN
|
|
tau(1)=inp1
|
|
tau(2)=inp1
|
|
tau(3)=inp1
|
|
ELSEIF (TRIM(wp)=='48f') THEN
|
|
tau(1)=inp1
|
|
tau(2)=0.0_DP
|
|
tau(3)=0.25_DP
|
|
ELSEIF (TRIM(wp)=='48g') THEN
|
|
tau(1)=0.125_DP
|
|
tau(2)=inp1
|
|
tau(3)=-inp1+0.25_DP
|
|
ENDIF
|
|
|
|
CASE DEFAULT
|
|
CALL errore('wypos','group not recognized',1)
|
|
END SELECT
|
|
|
|
IF (tau(1)==1.d5.OR.tau(2)==1.d5.OR.tau(3)==1.d5) &
|
|
CALL errore('wypos','position not available',1)
|
|
|
|
RETURN
|
|
END SUBROUTINE wypos
|
|
END MODULE
|