mirror of https://gitlab.com/QEF/q-e.git
15191 lines
414 KiB
Fortran
15191 lines
414 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 space_group
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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 sym_brav, find_equivalent_tau
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CONTAINS
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SUBROUTINE sym_brav(space_group_number,sym_n,ibrav)
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! Sym_brav ->
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! input spacegroup number
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! output sym_n = symmetries number
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! ibrav = Bravais lattice number
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INTEGER, INTENT(IN) :: space_group_number
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INTEGER, INTENT(OUT) :: sym_n,ibrav
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simmetria: SELECT CASE (space_group_number)
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!Triclinic 1-2
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CASE (1)
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sym_n=1
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ibrav=14
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CASE (2)
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sym_n=2
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ibrav=14
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!Monoclinic 3-15
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CASE (3) !P2
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sym_n=2
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ibrav=12
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CASE (4) !P2(1)
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sym_n=2
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ibrav=12
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CASE (5) !C2
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sym_n=2
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ibrav=13
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CASE (6) !PM
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sym_n=2
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ibrav=12
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CASE (7) !Pc
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sym_n=2
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ibrav=12
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CASE (8) !Cm
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sym_n=2
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ibrav=13
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CASE (9) !Cc
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sym_n=2
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ibrav=13
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CASE (10) !P2/m
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sym_n=4
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ibrav=12
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CASE (11) !P2(1)/m
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sym_n=4
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ibrav=12
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CASE (12) !C2/m
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sym_n=4
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ibrav=13
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CASE (13) !P2/c
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sym_n=4
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ibrav=12
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CASE (14) !P2(1)/c
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sym_n=4
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ibrav=12
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CASE (15) !C2/c
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sym_n=4
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ibrav=13
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!Orthorhombic
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CASE (16) !P222
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sym_n=4
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ibrav=8
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CASE (17) !P222(1)
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sym_n=4
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ibrav=8
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CASE (18) !P2(1)2(1)2
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sym_n=4
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ibrav=8
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CASE (19) !P2(1)2(1)2(1)
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sym_n=4
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ibrav=8
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CASE (20) !C222(1)
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sym_n=4
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ibrav=9
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CASE (21) !C222
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sym_n=4
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ibrav=9
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CASE (22) !F222
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sym_n=4
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ibrav=10
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CASE (23) !I222
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sym_n=4
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ibrav=11
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CASE (24) !I2(1)2(1)2(1)
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sym_n=4
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ibrav=11
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CASE (25) !Pmm2
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sym_n=4
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ibrav=8
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CASE (26) !Pmc2(1)
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sym_n=4
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ibrav=8
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CASE (27) !Pcc2
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sym_n=4
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ibrav=8
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CASE (28) !Pma2
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sym_n=4
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ibrav=8
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CASE (29) !Pca2(1)
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sym_n=4
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ibrav=8
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CASE (30) !Pnc2
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sym_n=4
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ibrav=8
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CASE (31) !Pmn2(1)
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sym_n=4
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ibrav=8
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CASE (32) !Pba2
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sym_n=4
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ibrav=8
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CASE (33) !Pna2(1)
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sym_n=4
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ibrav=8
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CASE (34) !Pnn2
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sym_n=4
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ibrav=8
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CASE (35) !Cmm2
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sym_n=4
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ibrav=9
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CASE (36) !Cmc2(1)
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sym_n=4
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ibrav=9
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CASE (37) !Ccc2
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sym_n=4
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ibrav=9
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CASE (38) !Amm2
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sym_n=4
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ibrav=91
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CASE (39) !Abm2
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sym_n=4
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ibrav=91
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CASE (40) !Ama2
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sym_n=4
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ibrav=91
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CASE (41) !Aba2
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sym_n=4
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ibrav=91
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CASE (42) !Fmm2
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sym_n=4
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ibrav=10
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CASE (43) !Fdd2
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sym_n=4
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ibrav=10
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CASE (44) !Imm2
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sym_n=4
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ibrav=11
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CASE (45) !Iba2
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sym_n=4
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ibrav=11
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CASE (46) !Ima2
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sym_n=4
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ibrav=11
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CASE (47) !Pmmm
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sym_n=8
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ibrav=8
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CASE (48) !Pnnn
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sym_n=8
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ibrav=8
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CASE (49) !Pccm
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sym_n=8
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ibrav=8
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CASE (50) !Pban
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sym_n=8
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ibrav=8
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CASE (51) !Pmma
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sym_n=8
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ibrav=8
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CASE (52) !Pnna
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sym_n=8
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ibrav=8
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CASE (53) !Pmna
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sym_n=8
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ibrav=8
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CASE (54) !Pcca
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sym_n=8
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ibrav=8
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CASE (55) !Pbam
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sym_n=8
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ibrav=8
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CASE (56) !Pccn
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sym_n=8
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ibrav=8
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CASE (57) !Pbcm
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sym_n=8
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ibrav=8
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CASE (58) !Pnnm
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sym_n=8
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ibrav=8
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CASE (59) !Pmmn
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sym_n=8
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ibrav=8
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CASE (60) !Pbcn
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sym_n=8
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ibrav=8
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CASE (61) !Pbca
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sym_n=8
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ibrav=8
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CASE (62) !Pnma
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sym_n=8
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ibrav=8
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CASE (63) !Cmcm
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sym_n=8
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ibrav=9
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CASE (64) !Cmca
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sym_n=8
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ibrav=9
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CASE (65) !Cmmm
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sym_n=8
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ibrav=9
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CASE (66) !Cccm
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sym_n=8
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ibrav=9
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CASE (67) !Cmma
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sym_n=8
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ibrav=9
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CASE (68) !Ccca
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sym_n=8
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ibrav=9
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CASE (69) !Fmmm
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sym_n=8
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ibrav=10
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CASE (70) !Fddd
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sym_n=8
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ibrav=10
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CASE (71) !Immm
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sym_n=8
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ibrav=11
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CASE (72) !Ibam
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sym_n=8
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ibrav=11
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CASE (73) !Ibca
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sym_n=8
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ibrav=11
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CASE (74) !Imma
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sym_n=8
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ibrav=11
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!Tetragonal
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CASE (75) !P4
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sym_n=4
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ibrav=6
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CASE (76) !P4(1)
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sym_n=4
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ibrav=6
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CASE (77) !P4(2)
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sym_n=4
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ibrav=6
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CASE (78) !P4(3)
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sym_n=4
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ibrav=6
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CASE (79) !I4
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sym_n=4
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ibrav=7
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CASE (80) !I4(1)
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sym_n=4
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ibrav=7
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CASE (81) !P-4
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sym_n=4
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ibrav=6
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CASE (82) !I-4
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sym_n=4
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ibrav=7
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CASE (83) !P4/m
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sym_n=8
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ibrav=6
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CASE (84) !P4(2)/m
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sym_n=8
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ibrav=6
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CASE (85) !P4/n
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sym_n=8
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ibrav=6
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CASE (86) !P4(2)/n
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sym_n=8
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ibrav=6
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CASE (87) !I4/m
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sym_n=8
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ibrav=7
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CASE (88) !I4(1)/a
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sym_n=8
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ibrav=7
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CASE (89) !P422
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sym_n=8
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ibrav=6
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CASE (90) !P42(1)2
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sym_n=8
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ibrav=6
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CASE (91) !P4(1)22
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sym_n=8
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ibrav=6
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CASE (92) !P4(1)2(1)2
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sym_n=8
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ibrav=6
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CASE (93) !P4(2)22
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sym_n=8
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ibrav=6
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CASE (94) !P4(2)2(1)2
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sym_n=8
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ibrav=6
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CASE (95) !P4(3)22
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sym_n=8
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ibrav=6
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CASE (96) !P4(3)2(1)2
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sym_n=8
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ibrav=6
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CASE (97) !I422
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sym_n=8
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ibrav=7
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CASE (98) !I4(1)22
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sym_n=8
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ibrav=7
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CASE (99) !P4mm
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sym_n=8
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ibrav=6
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CASE (100) !P4bm
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sym_n=8
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ibrav=6
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CASE (101) !P4(2)cm
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sym_n=8
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ibrav=6
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CASE (102) !P4(2)nm
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sym_n=8
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ibrav=6
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CASE (103) !P4cc
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sym_n=8
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ibrav=6
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CASE (104) !P4nc
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sym_n=8
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ibrav=6
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CASE (105) !P4(2)mc
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sym_n=8
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ibrav=6
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CASE (106) !P4(2)bc
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sym_n=8
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ibrav=6
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CASE (107) !I4mm
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sym_n=8
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ibrav=7
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CASE (108) !I4cm
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sym_n=8
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ibrav=7
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CASE (109) !I4(!)md
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sym_n=8
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ibrav=7
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CASE (110) !I4(1)cd
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sym_n=8
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ibrav=7
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CASE (111) !P-42m
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sym_n=8
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ibrav=6
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CASE (112) !P-42c
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sym_n=8
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ibrav=6
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CASE (113) !P-42(1)m
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sym_n=8
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ibrav=6
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CASE (114) !P-42(1)c
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sym_n=8
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ibrav=6
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CASE (115) !P-4m2
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sym_n=8
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ibrav=6
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CASE (116) !P-4c2
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sym_n=8
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ibrav=6
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CASE (117) !P-4b2
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sym_n=8
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ibrav=6
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CASE (118) !P-4n2
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sym_n=8
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ibrav=6
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CASE (119) !I-4m2
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sym_n=8
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ibrav=7
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CASE (120) !I-4c2
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sym_n=8
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ibrav=7
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CASE (121) !I-42m
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sym_n=8
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ibrav=7
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CASE (122) !I-42d
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sym_n=8
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ibrav=7
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CASE (123) !P4/mmm
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sym_n=16
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ibrav=6
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CASE (124) !P4/mcc
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sym_n=16
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ibrav=6
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CASE (125) !P4/nbm
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sym_n=16
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ibrav=6
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CASE (126) !P4/nnc
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sym_n=16
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ibrav=6
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CASE (127) !P4/mbm
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sym_n=16
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ibrav=6
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CASE (128) !P4/mnc
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sym_n=16
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ibrav=6
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CASE (129) !P4/nmm
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sym_n=16
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ibrav=6
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CASE (130) !P4/ncc
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sym_n=16
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ibrav=6
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CASE (131) !P4(2)/mmc
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sym_n=16
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ibrav=6
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CASE (132) !P4(2)/mcm
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sym_n=16
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ibrav=6
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CASE (133) !P4(2)nbc
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sym_n=16
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ibrav=6
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CASE (134) !P4(2)/nnm
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sym_n=16
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ibrav=6
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CASE (135) !P4(2)/mbc
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sym_n=16
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ibrav=6
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CASE (136) !P4(2)/mnm
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sym_n=16
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ibrav=6
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CASE (137) !P4(2)/nmc
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sym_n=16
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ibrav=6
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CASE (138) !P4(2)/ncm
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sym_n=16
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ibrav=6
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CASE (139) !I4/mmm
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sym_n=16
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ibrav=7
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CASE (140) !I4/mcm
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sym_n=16
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ibrav=7
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CASE (141) !I4(1)/amd
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sym_n=16
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ibrav=7
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CASE (142) !I4(1)/acd
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sym_n=16
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ibrav=7
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! Trigonal
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CASE (143) !P3
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sym_n=3
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ibrav=4
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CASE (144)
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sym_n=3
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ibrav=4
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CASE (145)
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sym_n=3
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ibrav=4
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CASE (146) !R3
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sym_n=3
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ibrav=5
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CASE (147)
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sym_n=6
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ibrav=4
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CASE (148) !R-3
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sym_n=6
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ibrav=5
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CASE (149)
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sym_n=6
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ibrav=4
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CASE (150)
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sym_n=6
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ibrav=4
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CASE (151)
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sym_n=6
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ibrav=4
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CASE (152)
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sym_n=6
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ibrav=4
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CASE (153)
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sym_n=6
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ibrav=4
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CASE (154)
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sym_n=6
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ibrav=4
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CASE (155) !R32
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sym_n=6
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ibrav=5
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CASE (156)
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sym_n=6
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ibrav=4
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CASE (157)
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sym_n=6
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ibrav=4
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CASE (158)
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sym_n=6
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ibrav=4
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CASE (159)
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sym_n=6
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ibrav=4
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CASE (160) !R3m
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sym_n=6
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ibrav=5
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CASE (161) !R3c
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sym_n=6
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ibrav=5
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CASE (162)
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sym_n=12
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ibrav=4
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CASE (163)
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sym_n=12
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ibrav=4
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CASE (164)
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sym_n=12
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ibrav=4
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CASE (165)
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sym_n=12
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ibrav=4
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CASE (166) !R-3m
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sym_n=12
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ibrav=5
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CASE (167) !R-3c
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sym_n=12
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ibrav=5
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! Exagonal
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CASE (168)
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sym_n=6
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ibrav=4
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CASE (169)
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sym_n=6
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ibrav=4
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CASE (170)
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sym_n=6
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ibrav=4
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CASE (171)
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sym_n=6
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ibrav=4
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CASE (172)
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sym_n=6
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ibrav=4
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CASE (173)
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sym_n=6
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ibrav=4
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CASE (174)
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sym_n=6
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ibrav=4
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CASE (175)
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sym_n=12
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ibrav=4
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CASE (176)
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sym_n=12
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ibrav=4
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CASE (177)
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sym_n=12
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ibrav=4
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CASE (178)
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sym_n=12
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ibrav=4
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CASE (179)
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sym_n=12
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ibrav=4
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CASE (180)
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sym_n=12
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ibrav=4
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CASE (181)
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sym_n=12
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ibrav=4
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CASE (182)
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sym_n=12
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ibrav=4
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CASE (183)
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sym_n=12
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ibrav=4
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CASE (184)
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sym_n=12
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ibrav=4
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CASE (185)
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sym_n=12
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ibrav=4
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CASE (186)
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sym_n=12
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ibrav=4
|
|
CASE (187)
|
|
sym_n=12
|
|
ibrav=4
|
|
CASE (188)
|
|
sym_n=12
|
|
ibrav=4
|
|
CASE (189)
|
|
sym_n=12
|
|
ibrav=4
|
|
CASE (190)
|
|
sym_n=12
|
|
ibrav=4
|
|
CASE (191)
|
|
sym_n=24
|
|
ibrav=4
|
|
CASE (192)
|
|
sym_n=24
|
|
ibrav=4
|
|
CASE (193)
|
|
sym_n=24
|
|
ibrav=4
|
|
CASE (194)
|
|
sym_n=24
|
|
ibrav=4
|
|
!Cubic
|
|
CASE (195)
|
|
sym_n=12
|
|
ibrav=1
|
|
CASE (196)
|
|
sym_n=12
|
|
ibrav=2
|
|
CASE (197)
|
|
sym_n=12
|
|
ibrav=3
|
|
CASE (198)
|
|
sym_n=12
|
|
ibrav=1
|
|
CASE (199)
|
|
sym_n=12
|
|
ibrav=3
|
|
CASE (200)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (201)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (202)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (203)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (204)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (205)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (206)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (207)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (208)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (209)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (210)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (211)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (212)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (213)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (214)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (215)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (216)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (217)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (218)
|
|
sym_n=24
|
|
ibrav=1
|
|
CASE (219)
|
|
sym_n=24
|
|
ibrav=2
|
|
CASE (220)
|
|
sym_n=24
|
|
ibrav=3
|
|
CASE (221)
|
|
sym_n=48
|
|
ibrav=1
|
|
CASE (222)
|
|
sym_n=48
|
|
ibrav=1
|
|
CASE (223)
|
|
sym_n=48
|
|
ibrav=1
|
|
CASE (224)
|
|
sym_n=48
|
|
ibrav=1
|
|
CASE (225)
|
|
sym_n=48
|
|
ibrav=2
|
|
CASE (226)
|
|
sym_n=48
|
|
ibrav=2
|
|
CASE (227)
|
|
sym_n=48
|
|
ibrav=2
|
|
CASE (228)
|
|
sym_n=48
|
|
ibrav=2
|
|
CASE (229)
|
|
sym_n=48
|
|
ibrav=3
|
|
CASE (230)
|
|
sym_n=48
|
|
ibrav=3
|
|
END SELECT simmetria
|
|
RETURN
|
|
END SUBROUTINE sym_brav
|
|
|
|
SUBROUTINE find_equivalent_tau(space_group_number,inco,outco,i,unique)
|
|
|
|
!sel_grup -> input space_group_number
|
|
! inco coordinate
|
|
! i element index
|
|
! output outco coordinates
|
|
|
|
INTEGER, INTENT(IN) :: space_group_number,i
|
|
REAL(DP),dimension(:,:), INTENT(IN) :: inco
|
|
REAL(DP),dimension(:,:,:), INTENT(OUT) :: outco
|
|
character(LEN=1), INTENT(IN) :: unique
|
|
|
|
REAL(DP), PARAMETER :: unterz=(1.0_DP)/(3.0_DP)
|
|
REAL(DP), PARAMETER :: duterz=(2.0_DP)/(3.0_DP)
|
|
REAL(DP), PARAMETER :: unsest=(1.0_DP)/(6.0_DP)
|
|
REAL(DP), PARAMETER :: cisest=(5.0_DP)/(6.0_DP)
|
|
|
|
INTEGER :: k,j
|
|
simmetria: SELECT CASE (space_group_number)
|
|
!*****************************************
|
|
!Triclinic 1-2
|
|
CASE (1)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
CASE (2)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
outco(k,2,i)=-inco(k,i)
|
|
END DO
|
|
!*****************************************
|
|
!Monoclinic 3-15
|
|
CASE (3)
|
|
!x,y,z
|
|
!-x,y,-z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
END IF
|
|
CASE (4)
|
|
!x,y,z
|
|
!-X,Y+1/2,-Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=inco(2,i)+0.5_DP
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (5)
|
|
!X,Y,Z identita
|
|
!-X,Y,-Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
END IF
|
|
CASE (6)
|
|
!ID
|
|
!x,-y,z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
CASE (7)
|
|
!ID
|
|
!x,-y,1/2+z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=0.5_DP+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=0.5_DP+inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
CASE (8)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= X,-Y,Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
CASE (9)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= X,-Y,1/2+Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
|
|
IF (unique=='2') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=inco(2,i)+0.5_DP
|
|
outco(3,2,i)=-inco(3,i)
|
|
END IF
|
|
CASE (10)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= X,-Y,Z
|
|
!symmetry= -X,Y,-Z
|
|
!symmetry= -X,-Y,-Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
!S=2
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
CASE (11)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,1/2+Y,-Z
|
|
!symmetry= -X,-Y,-Z
|
|
!symmetry= X,1/2-Y,Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=0.5_DP+inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=0.5_DP-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=0.5_DP+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=inco(2,i)
|
|
outco(3,4,i)=0.5_DP-inco(3,i)
|
|
END IF
|
|
CASE (12)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= X,-Y,Z
|
|
!symmetry= -X,Y,-Z
|
|
!symmetry= -X,-Y,-Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
outco(1,2,i)=inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
CASE (13)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,Y,1/2-Z
|
|
!symmetry= -X,-Y,-Z
|
|
!symmetry= X,-Y,1/2+Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=0.5_DP-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=0.5_DP+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=0.5_DP-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=0.5_DP+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
CASE (14)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,-Z
|
|
!symmetry= -X,1/2+Y,1/2-Z
|
|
!symmetry= X,1/2-Y,1/2+Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=0.5_DP+inco(2,i)
|
|
outco(3,3,i)=0.5_DP-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=0.5_DP-inco(2,i)
|
|
outco(3,4,i)=0.5_DP+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=0.5_DP-inco(2,i)
|
|
outco(3,3,i)=0.5_DP+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=0.5_DP+inco(2,i)
|
|
outco(3,4,i)=0.5_DP-inco(3,i)
|
|
END IF
|
|
CASE (15)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,Y,1/2-Z
|
|
!symmetry= -X,-Y,-Z
|
|
!symmetry= X,-Y,1/2+Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
|
|
IF (unique=='2') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=inco(2,i)
|
|
outco(3,2,i)=0.5_DP-inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=0.5_DP+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='1') THEN
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=0.5_DP-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=3
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=0.5_DP+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
END IF
|
|
|
|
!*****************************************
|
|
!Orthorhombic 16-74
|
|
CASE (16) !P222
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,Z
|
|
!symmetry= -X,Y,-Z
|
|
!symmetry= X,-Y,-Z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
CASE (17) !P222(1)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,1/2+Z
|
|
!symmetry= -X,Y,1/2-Z
|
|
!symmetry= X,-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=0.5_DP+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=0.5_DP-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
CASE (18) !P2(1)2(1)2
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,Z
|
|
!symmetry= 1/2-X,1/2+Y,-Z
|
|
!symmetry= 1/2+X,1/2-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=0.5_DP-inco(1,i)
|
|
outco(2,3,i)=0.5_DP+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=0.5_DP+inco(1,i)
|
|
outco(2,4,i)=0.5_DP-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
CASE (19) !P2(1)2(1)2(1)
|
|
!symmetry= X,Y,Z
|
|
!symmetry= 1/2-X,-Y,1/2+Z
|
|
!symmetry= -X,1/2+Y,1/2-Z
|
|
!symmetry= 1/2+X,1/2-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=0.5_DP-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=0.5_DP+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=0.5_DP+inco(2,i)
|
|
outco(3,3,i)=0.5_DP-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=0.5_DP+inco(1,i)
|
|
outco(2,4,i)=0.5_DP-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
CASE (20) !C222(1)
|
|
|
|
! symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,1/2+Z
|
|
!symmetry= -X,Y,1/2-Z
|
|
!symmetry= X,-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=0.5_DP+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=0.5_DP-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
CASE (21) !C222
|
|
!symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,Z
|
|
!symmetry= -X,Y,-Z
|
|
!symmetry= X,-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
|
|
CASE (22) !F222
|
|
! symmetry= X,Y,Z
|
|
!symmetry= -X,-Y,Z
|
|
!symmetry= -X,Y,-Z
|
|
!symmetry= X,-Y,-Z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
CASE (23) !I222
|
|
!id
|
|
!-x,-y,z
|
|
!x,,y,-z
|
|
!x,-y,-z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
CASE (24) !I2(1)2(1)2(1)
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-x,1/2+y,1/2-z
|
|
!x+1/2,-y+1/2,-z
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
CASE (25) !Pmm2
|
|
!id
|
|
!-x,-y,z
|
|
!+x,-y,+z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (26) !Pmc2(1)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!+x,-y,+z+1/2
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (27) !Pcc2
|
|
!id
|
|
!-x,-y,z
|
|
!+x,-y,+z+1/2
|
|
!-x,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (28) !Pma2
|
|
!id
|
|
!-x,-y,z
|
|
!1/2+x,-y,z
|
|
!1/2-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (29) !Pca2(1)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!1/2+x,-y,z
|
|
!1/2-x,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (30) !Pnc2
|
|
!id
|
|
!-x,-y,z
|
|
!+x,1/2-y,z+1/2
|
|
!-x,y+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (31) !Pmn2(1)
|
|
!id
|
|
!1/2-x,-y,z+1/2
|
|
!1/2+x,-y,z+1/2
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (32) !Pba2
|
|
!id
|
|
!-x,-y,z
|
|
!1/2+x,1/2-y,z
|
|
!1/2-x,1/2+y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (33) !Pna2(1)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!1/2+x,1/2-y,z
|
|
!1/2-x,1/2+y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (34) !Pnn2
|
|
!id
|
|
!-x,-y,z
|
|
!1/2+x,1/2-y,1/2+z
|
|
!1/2-x,1/2+y,1/2+z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (35) !Cmm2
|
|
!id
|
|
!-x,-y,z
|
|
!+x,-y,z
|
|
!-x,+y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (36) !Cmc2(1)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!+x,-y,z+1/2
|
|
!-x,+y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (37) !Ccc2
|
|
!id
|
|
!-x,-y,z
|
|
!+x,-y,z+1/2
|
|
!-x,+y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (38) !Amm2
|
|
!id
|
|
!-x,-y,z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (39) !Abm2
|
|
!id
|
|
!-x,-y,z
|
|
!x,-y+1/2,z
|
|
!-x,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (40) !Ama2
|
|
!id
|
|
!-x,-y,z
|
|
!x+1/2,-y,z
|
|
!-x+1/2,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (41) !Aba2
|
|
!id
|
|
!-x,-y,z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (42) !Fmm2
|
|
!id
|
|
!-x,-y,z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (43) !Fdd2
|
|
!id
|
|
!-x,-y,z
|
|
!x+1/4,-y+1/4,z+1/4
|
|
!-x+1/4,y+1/4,z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.25_DP
|
|
outco(2,3,i)=-inco(2,i)+0.25_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.25_DP
|
|
outco(2,4,i)=+inco(2,i)+0.25_DP
|
|
outco(3,4,i)=+inco(3,i)+0.25_DP
|
|
|
|
CASE (44) !Imm2
|
|
!id
|
|
!-x,-y,z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (45) !Iba2
|
|
!id
|
|
!-x,-y,z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (46) !Ima2
|
|
!id
|
|
!-x,-y,z
|
|
!x+1/2,-y,z
|
|
!-x+1/2,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(1,i)+0.5_DP
|
|
outco(2,3,i)=-inco(2,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)+0.5_DP
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (47) !Pmmm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (48) !Pnnn
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x+1/2,-y+1/2,-z+1/2
|
|
!x+1/2,y+1/2,-z+1/2
|
|
!x+1/2,-y+/2,z+1/2
|
|
!-x+1/2,y+1/2,z+1/2
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x+1/2,+y,-z+1/2
|
|
!+x,-y+1/2,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x+1/2,-y,z+1/2
|
|
!-x,y+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (49) !Pccm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z+1/2
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z+1/2
|
|
!-x,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (50) !Pban
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x+1/2,-y+1/2,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x+1/2,+y,-z
|
|
!+x,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x+1/2,-y,z
|
|
!-x,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (51) !Pmma
|
|
!id
|
|
!-x+1/2,-y,z
|
|
!-x,+y,-z
|
|
!+x+1/2,-y,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z
|
|
!x,-y,z
|
|
!-x+1/2,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (52) !Pnna
|
|
!id
|
|
!-x+1/2,-y,z
|
|
!-x+1/2,+y+1/2,-z+1/2
|
|
!+x,-y+1/2,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z
|
|
!x+1/2,-y+1/2,z+1/2
|
|
!-x,y+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (53) !Pmna
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-x+1/2,+y,-z+1/2
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z+1/2
|
|
!x+1/2,-y,z+1/2
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (54) !Pcca
|
|
!id
|
|
!-x+1/2,-y,z
|
|
!-x,+y,-z+1/2
|
|
!+x+1/2,-y,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z
|
|
!x,-y,z+1/2
|
|
!-x+1/2,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (55) !Pbam
|
|
!id
|
|
!-x,-y,z
|
|
!-x+1/2,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (56) !Pccn
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x,+y+1/2,-z+1/2
|
|
!+x+1/2,-y,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x,-y+1/2,z+1/2
|
|
!-x+1/2,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (57) !Pbcm
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-x,+y+1/2,-z+1/2
|
|
!+x,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x,y,-z+1/2
|
|
!x,-y+1/2,z+1/2
|
|
!-x,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (58) !Pnnm
|
|
!id
|
|
!-x,-y,z
|
|
!-x+1/2,+y+1/2,-z+1/2
|
|
!+x+1/2,-y+1/2,-z+1/2
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x+1/2,-y+1/2,z+1/2
|
|
!-x+1/2,y+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (59) !Pmmn
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-x+1/2,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x+1/2,-y+1/2,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x,+y+1/2,-z
|
|
!+x+1/2,-y,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!x,-y+1/2,z
|
|
!-x+1/2,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (60) !Pbcn
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-x,+y,-z+1/2
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z+1/2
|
|
!x,-y,z+1/2
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (61) !Pbca
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-x,+y+1/2,-z+1/2
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z+1/2
|
|
!x,-y+1/2,z+1/2
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (62) !Pnma
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-x,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z+1/2
|
|
!x,-y+1/2,z
|
|
!-x+1/2,y+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (63) !Cmcm
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y,-z+1/2
|
|
!x,-y,z+1/2
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (64) !Cmca
|
|
!id
|
|
!-x,-y+1/2,z+1/2
|
|
!-x,+y,-z+1/2
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z+1/2
|
|
!x,-y,z+1/2
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (65) !Cmmm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (66) !Cccm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z+1/2
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z+1/2
|
|
!-x,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (67) !Cmma
|
|
!id
|
|
!-x,-y+1/2,z
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y+1/2,-z
|
|
!x,-y+1/2,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (68) !Ccca
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x,+y,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y+1/2,-z+1/2
|
|
!x+1/2,y,-z+1/2
|
|
!x,-y+1/2,z+1/2
|
|
!-x+1/2,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-x,+y,-z
|
|
!+x+1/2,-y,-z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z
|
|
!x,-y+,z+1/2
|
|
!-x+1/2,y,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (69) !Fmmm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (70) !Fddd
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x+1/4,-y+1/4,-z+1/4
|
|
!x+1/4,y+1/4,-z+1/4
|
|
!x+1/4,-y+1/4,z+1/4
|
|
!-x+1/4,y+1/4,z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.25_DP
|
|
outco(2,5,i)=-inco(2,i)+0.25_DP
|
|
outco(3,5,i)=-inco(3,i)+0.25_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.25_DP
|
|
outco(2,6,i)=+inco(2,i)+0.25_DP
|
|
outco(3,6,i)=-inco(3,i)+0.25_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.25_DP
|
|
outco(2,7,i)=-inco(2,i)+0.25_DP
|
|
outco(3,7,i)=+inco(3,i)+0.25_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.25_DP
|
|
outco(2,8,i)=+inco(2,i)+0.25_DP
|
|
outco(3,8,i)=+inco(3,i)+0.25_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+3/4,-y+3/4,z
|
|
!-x+3/4,+y,-z+3/4
|
|
!+x,-y+3/4,-z+3/4
|
|
!-x,-y,-z
|
|
!x+3/4,y+3/4,-z
|
|
!x+3/4,-y,z+3/4
|
|
!-x,y+3/4,z+3/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.75_DP
|
|
outco(2,2,i)=-inco(2,i)+0.75_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.75_DP
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.75_DP
|
|
outco(3,4,i)=-inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.75_DP
|
|
outco(2,6,i)=+inco(2,i)+0.75_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.75_DP
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)+0.75_DP
|
|
outco(3,8,i)=+inco(3,i)+0.75_DP
|
|
END IF
|
|
|
|
CASE (71) !Immm
|
|
!id
|
|
!-x,-y,z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (72) !Ibam
|
|
!id
|
|
!-x,-y,z
|
|
!-x+1/2,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)+0.5_DP
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (73) !Ibca
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-x,+y+1/2,-z+1/2
|
|
!+x+1/2,-y+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z+1/2
|
|
!x,-y+1/2,z+1/2
|
|
!-x+1/2,y+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+0.5_DP
|
|
outco(2,8,i)=+inco(2,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (74) !Imma
|
|
!id
|
|
!-x,-y+1/2,z
|
|
!-x,+y+1/2,-z
|
|
!+x,-y,-z
|
|
!-x,-y,-z
|
|
!x,y+1/2,-z
|
|
!x,-y+1/2,z
|
|
!-x,y,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=+inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)
|
|
outco(2,8,i)=+inco(2,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
!*****************************************
|
|
!Tetragonal 75-142
|
|
|
|
CASE (75) !P4
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (76) !P4(1)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y,x,z+1/4
|
|
!y,-x,z+3/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
|
|
CASE (77) !P4(2)
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (78) !P4(3)
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y,x,z+3/4
|
|
!y,-x,z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.25_DP
|
|
|
|
CASE (79) !I4
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
|
|
CASE (80) !I4(1)
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-y,x+1/2,z+1/4
|
|
!y+1/2,-x,z+3/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
|
|
CASE (81) !P-4
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
CASE (82) !I-4
|
|
!id
|
|
!-x,-y,z
|
|
!+y,-x,-z
|
|
!-y,x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
|
|
CASE (83) !P4/m
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (84) !P(2)/m
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z+1/2
|
|
!-y,x-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (85) !P4/n
|
|
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,x+1/2,z
|
|
!y+1/2,-x+1/2,z
|
|
!-x+1/2,-y+1/2,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y,-x,-z
|
|
!-y,x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-y+1/2,x,z
|
|
!y,-x+1/2,z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y+1/2,-x,-z
|
|
!-y,x+1/2,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
END IF
|
|
|
|
CASE (86) !P4(2)/n
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,x+1/2,z+1/2
|
|
!y+1/2,-x+1/2,z+1/2
|
|
!-x+1/2,-y+1/2,-z+1/2
|
|
!x+1/2,y+1/2,-z+1/2
|
|
!y,-x,-z
|
|
!-y,x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-y,x+1/2,z+1/2
|
|
!y+1/2,-x,z+1/2
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y,-x+1/2,-z+1/2
|
|
!-y+1/2,x,-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (87) !I4/m
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (88) !I4(1)/a
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-y,x+1/2,z+1/4
|
|
!y+1/2,-x,z+3/4
|
|
!-x,-y+1/2,-z+1/4
|
|
!x+1/2,y,-z+3/4
|
|
!y,-x,-z
|
|
!-y+1/2,x+1/2,-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.25_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y,z+1/2
|
|
!-y+3/4,x+1/4,z+1/4
|
|
!y+3/4,-x+3/4,z+3/4
|
|
!-x,-y,-z
|
|
!x+1/2,y,-z+1/2
|
|
!y+1/4,-x+3/4,-z+3/4
|
|
!-y+1/4,x+1/4,-z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.75_DP
|
|
outco(2,3,i)=+inco(1,i)+0.25_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.75_DP
|
|
outco(2,4,i)=-inco(1,i)+0.75_DP
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.25_DP
|
|
outco(2,7,i)=-inco(1,i)+0.75_DP
|
|
outco(3,7,i)=-inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.25_DP
|
|
outco(2,8,i)=+inco(1,i)+0.25_DP
|
|
outco(3,8,i)=-inco(3,i)+0.25_DP
|
|
END IF
|
|
|
|
CASE (89) !P422
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!-x,+y,-z
|
|
!x,-y,-z
|
|
!y,x,-z
|
|
!-y,-x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (90) !P42(1)2
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,x+1/2,z
|
|
!y+1/2,-x+1/2,z
|
|
!-x+1/2,+y+1/2,-z
|
|
!x+1/2,-y+1/2,-z
|
|
!y,x,-z
|
|
!-y,-x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (91) !P4(1)22
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y,x,z+1/4
|
|
!y,-x,z+3/4
|
|
!-x,+y,-z
|
|
!x,-y,-z+1/2
|
|
!y,x,-z+3/4
|
|
!-y,-x-z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.25_DP
|
|
|
|
CASE (92) !P4(1)2(1)2
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y+1/2,x+1/2,z+1/4
|
|
!y+1/2,-x+1/2,z+3/4
|
|
!-x+1/2,+y+1/2,-z+1/4
|
|
!x+1/2,-y+1/2,-z+3/4
|
|
!y,x,-z
|
|
!-y,-x-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.25_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (93) !P4(2)22
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
!-x,+y,-z
|
|
!x,-y,-z
|
|
!y,x,-z+1/2
|
|
!-y,-x-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (94) !P4(2)2(1)2
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,x+1/2,z+1/2
|
|
!y+1/2,-x+1/2,z+1/2
|
|
!-x+1/2,+y+1/2,-z+1/2
|
|
!x+1/2,-y+1/2,-z+1/2
|
|
!y,x,-z
|
|
!-y,-x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (95) !P4(3)22
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y,x,z+3/4
|
|
!y,-x,z+1/4
|
|
!-x,+y,-z
|
|
!x,-y,-z+1/2
|
|
!y,x,-z+1/4
|
|
!-y,-x-z+3/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.25_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.25_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.75_DP
|
|
|
|
CASE (96) !P4(3)2(1)2
|
|
!id
|
|
!-x,-y,z+1/2
|
|
!-y,x,z+1/4
|
|
!y,-x,z+3/4
|
|
!-x,+y,-z
|
|
!x,-y,-z+1/2
|
|
!y,x,-z+3/4
|
|
!-y,-x-z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.25_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.75_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.25_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (97) !I422
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!-x,+y,-z
|
|
!x,-y,-z
|
|
!y,x,-z
|
|
!-y,-x-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (98) !I4(1)22
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-y,x,z+1/4
|
|
!y,-x,z+3/4
|
|
!-x,+y,-z
|
|
!x,-y,-z+1/2
|
|
!y,x,-z+3/4
|
|
!-y,-x-z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.75_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.25_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (99) !P4mm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!-y,-x,+z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (100) !P4bm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x+1/2,-y+1/2,+z
|
|
!-x+1/2,+y+1/2,+z
|
|
!-y+1/2,-x+1/2,+z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (101) !P4(2)cm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
!+x,-y,+z+1/2
|
|
!-x,+y,+z+1/2
|
|
!-y,-x,+z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (102) !P4(2)nm
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,x+1/2,z+1/2
|
|
!y+1/2,-x+1/2,z+1/2
|
|
!+x+1/2,-y+1/2,+z+1/2
|
|
!-x+1/2,+y+1/2,+z+1/2
|
|
!-y,-x,+z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (103) !P4cc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x,-y,+z+1/2
|
|
!-x,+y,+z+1/2
|
|
!-y,-x,+z+1/2
|
|
!y,x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (104) !P4nc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x+1/2,-y+1/2,+z+1/2
|
|
!-x+1/2,+y+1/2,+z+1/2
|
|
!-y+1/2,-x+1/2,+z+1/2
|
|
!y+1/2,x+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (105) !P4(2)mc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!-y,-x,+z+1/2
|
|
!y,x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (106) !P4(2)bc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z+1/2
|
|
!y,-x,z+1/2
|
|
!+x+1/2,-y+1/2,+z
|
|
!-x+1/2,+y+1/2,+z+1/2
|
|
!-y+1/2,-x+1/2,+z+1/2
|
|
!y+1/2,x+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (107) !I4mm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!-y,-x,+z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (108) !I4cm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,x,z
|
|
!y,-x,z
|
|
!+x+1/2,-y+1/2,+z
|
|
!-x+1/2,+y+1/2,+z
|
|
!-y+1/2,-x+1/2,+z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (109) !I4(1)md
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-y,x+1/2,z+1/4
|
|
!y+1/2,-x,z+3/4
|
|
!+x,-y,+z
|
|
!-x+1/2,+y+1/2,+z+1/2
|
|
!-y,-x+1/2,+z+1/2
|
|
!y+1/2,x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.25_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.75_DP
|
|
|
|
CASE (110) !I4(1)cd
|
|
!id
|
|
!-x+1/2,-y+1/2,z+1/2
|
|
!-y,x+1/2,z+1/4
|
|
!y+1/2,-x,z+3/4
|
|
!+x,-y,+z+1/2
|
|
!-x+1/2,+y+1/2,+z
|
|
!-y,-x+1/2,+z+3/4
|
|
!y+1/2,x,z+1/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.25_DP
|
|
|
|
CASE (111) !P-42m
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!-y,-x,+z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (112) !P-42c
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z+1/2
|
|
!-y,-x,+z+1/2
|
|
!y,x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (113) !P-42(1)m
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!-x+1/2,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!-y+1/2,-x+1/2,+z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (114) !P-42(1)c
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!-x+1/2,+y+1/2,-z+1/2
|
|
!+x+1/2,-y+1/2,-z+1/2
|
|
!-y+1/2,-x+1/2,+z+1/2
|
|
!y+1/2,x+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)+0.5_DP
|
|
outco(3,8,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (115) !P-4m2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (116) !P-4c2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x,-y,+z+1/2
|
|
!-x,+y,+z+1/2
|
|
!+y,+x,-z+1/2
|
|
!-y,-x,-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (117) !P-4b2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x+1/2,-y+1/2,+z
|
|
!-x+1/2,+y+1/2,+z
|
|
!+y+1/2,+x+1/2,-z
|
|
!-y+1/2,-x+1/2,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (118) !P-4n2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x+1/2,-y+1/2,+z+1/2
|
|
!-x+1/2,+y+1/2,+z+1/2
|
|
!+y+1/2,+x+1/2,-z+1/2
|
|
!-y+1/2,-x+1/2,-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)+0.5_DP
|
|
outco(2,5,i)=-inco(2,i)+0.5_DP
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=+inco(2,i)+0.5_DP
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (119) !I-4m2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
|
|
CASE (120) !I-4c2
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x,-y,+z+1/2
|
|
!-x,+y,+z+1/2
|
|
!+y,+x,-z+1/2
|
|
!-y,-x,-z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (121) !I-42m
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!+x,-y,+z
|
|
!-x,+y,+z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)
|
|
|
|
CASE (122) !I-42d
|
|
!id
|
|
!-x,-y,z
|
|
!y,-x,-z
|
|
!-y,+x,-z
|
|
!-x+1/2,+y,-z+3/4
|
|
!+x+1/2,-y,-z+3/4
|
|
!-y+1/2,-x,+z+3/4
|
|
!+y+1/2,+x,+z+3/4
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.75_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)+0.5_DP
|
|
outco(2,8,i)=+inco(1,i)
|
|
outco(3,8,i)=+inco(3,i)+0.75_DP
|
|
|
|
CASE (123) !P4/mmm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
|
|
CASE (124) !P4/mcc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z+1/2
|
|
!+x,-y,-z+1/2
|
|
!+y,+x,-z+1/2
|
|
!-y,-x,-z+1/2
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z+1/2
|
|
!-x,y,z+1/2
|
|
!-y,-x,z+1/2
|
|
!y,x,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (125) !P4/nbm
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x+1/2,-y+1/2,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y+1/2,-x+1/2,-z
|
|
!-y+1/2,x+1/2,-z
|
|
!x+1/2,-y+1/2,z
|
|
!-x+1/2,y+1/2,z
|
|
!-y+1/2,-x+1/2,z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)+0.5_DP
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x+1/2,-y+1/2,z
|
|
!-y+1/2,+x,+z
|
|
!+y,-x+1/2,+z
|
|
!-x+1/2,+y,-z
|
|
!+x,-y+1/2,-z
|
|
!+y,+x,-z
|
|
!-y+1/2,-x+1/2,-z
|
|
!-x,-y,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y+1/2,-x,-z
|
|
!-y,x+1/2,-z
|
|
!x+1/2,-y,z
|
|
!-x,y+1/2,z
|
|
!-y,-x,z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (126) !P4/nnc
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x+1/2,-y+1/2,-z+1/2
|
|
!x+1/2,y+1/2,-z+1/2
|
|
!y+1/2,-x+1/2,-z+1/2
|
|
!-y+1/2,x+1/2,-z+1/2
|
|
!x+1/2,-y+1/2,z+1/2
|
|
!-x+1/2,y+1/2,z+1/2
|
|
!-y+1/2,-x+1/2,z+1/2
|
|
!y+1/2,x+1/2,z+1/2
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)+0.5_DP
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (127) !P4/mbm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
|
|
CASE (128) !P4/mnc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (129)
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y+1/2,+x+1/2,+z
|
|
!+y+1/2,-x+1/2,+z
|
|
!-x+1/2,+y+1/2,-z
|
|
!+x+1/2,-y+1/2,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x+1/2,-y+1/2,-z
|
|
!x+1/2,y+1/2,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y+1/2,-x+1/2,z
|
|
!y+1/2,x+1/2,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (130) !P4/ncc
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (131) !P4(2)/mmc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (132) !P4(2)mcm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
|
|
CASE (133) !P4(2)/nbc
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (134) !P4(2)/nnm
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (135) !P4(2)/mbc
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.5_DP
|
|
outco(2,8,i)=-inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (136) !P4(2)mnm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)+0.5_DP
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
|
|
CASE (137) !P4(2)/nmc
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (138) !P4(2)/ncm
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)+0.5_DP
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.5_DP
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)+0.5_DP
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)+0.5_DP
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (139) !I4/mmm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
|
|
CASE (140) !I4/mcm
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=+inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (141) !I4(1)amd
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.75_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.25_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.25_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)+0.75_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.25_DP
|
|
outco(2,3,i)=+inco(1,i)+0.75_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.25_DP
|
|
outco(2,4,i)=-inco(1,i)+0.25_DP
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.25_DP
|
|
outco(2,7,i)=+inco(1,i)+0.75_DP
|
|
outco(3,7,i)=-inco(3,i)+0.25_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.25_DP
|
|
outco(2,8,i)=-inco(1,i)+0.25_DP
|
|
outco(3,8,i)=-inco(3,i)+0.75_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.75_DP
|
|
outco(2,11,i)=-inco(1,i)+0.25_DP
|
|
outco(3,11,i)=-inco(3,i)+0.75_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.75_DP
|
|
outco(2,12,i)=+inco(1,i)+0.75_DP
|
|
outco(3,12,i)=-inco(3,i)+0.25_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.75_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=+inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
END IF
|
|
|
|
CASE (142) !I4(1)/acd
|
|
IF (unique=='1') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)
|
|
outco(2,3,i)=+inco(1,i)+0.5_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.5_DP
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.25_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)+0.5_DP
|
|
outco(3,6,i)=-inco(3,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.5_DP
|
|
outco(2,7,i)=+inco(1,i)+0.5_DP
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)+0.5_DP
|
|
outco(3,9,i)=-inco(3,i)+0.25_DP
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)+0.75_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=-inco(1,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=+inco(1,i)+0.5_DP
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=+inco(3,i)+0.25_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.75_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
!id
|
|
!-x,-y,z
|
|
!-y,+x,+z
|
|
!+y,-x,+z
|
|
!-x,+y,-z
|
|
!+x,-y,-z
|
|
!+y,+x,-z
|
|
!-y,-x,-z
|
|
!-x,-y,-z
|
|
!x,y,-z
|
|
!y,-x,-z
|
|
!-y,x,-z
|
|
!x,-y,z
|
|
!-x,y,z
|
|
!-y,-x,z
|
|
!y,x,z
|
|
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(2,i)+0.25_DP
|
|
outco(2,3,i)=+inco(1,i)+0.75_DP
|
|
outco(3,3,i)=+inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)+0.25_DP
|
|
outco(2,4,i)=-inco(1,i)+0.25_DP
|
|
outco(3,4,i)=+inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+0.5_DP
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)+0.25_DP
|
|
outco(2,7,i)=+inco(1,i)+0.75_DP
|
|
outco(3,7,i)=-inco(3,i)+0.75_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(2,i)+0.25_DP
|
|
outco(2,8,i)=-inco(1,i)+0.25_DP
|
|
outco(3,8,i)=-inco(3,i)+0.25_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)+0.5_DP
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.75_DP
|
|
outco(2,11,i)=-inco(1,i)+0.25_DP
|
|
outco(3,11,i)=-inco(3,i)+0.75_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.75_DP
|
|
outco(2,12,i)=+inco(1,i)+0.75_DP
|
|
outco(3,12,i)=-inco(3,i)+0.25_DP
|
|
!S=13
|
|
outco(1,13,i)=+inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=+inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=+inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=-inco(2,i)+0.75_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=+inco(3,i)+0.25_DP
|
|
!S=16
|
|
outco(1,16,i)=+inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=+inco(3,i)+0.75_DP
|
|
END IF
|
|
|
|
!*****************************************
|
|
!Trigonal 143-167
|
|
|
|
CASE (143) !P3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
|
|
CASE (144) !P3(1)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
|
|
CASE (145) !P3(2)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
|
|
CASE (146) !R3
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=+inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (147) !P-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
CASE (148) !R-3
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=+inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(3,i)
|
|
outco(2,5,i)=-inco(1,i)
|
|
outco(3,5,i)=-inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(2,i)
|
|
outco(2,6,i)=-inco(3,i)
|
|
outco(3,6,i)=-inco(1,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
END IF
|
|
CASE (149) !P312
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
|
|
CASE (150) !P321
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
|
|
CASE (151) !P3(1)12
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)+duterz
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+unterz
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
|
|
CASE (152) !P3(1)21
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+duterz
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+unterz
|
|
|
|
CASE (153) !P3(2)12
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)+unterz
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+duterz
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
|
|
CASE (154) !P3(2)21
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)+inco(1,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+unterz
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+duterz
|
|
|
|
CASE (155) !R32
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=inco(2,i)
|
|
outco(2,3,i)=inco(3,i)
|
|
outco(3,3,i)=inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(3,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(1,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(3,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
END IF
|
|
|
|
CASE (156) !P3m1
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!s=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)
|
|
outco(2,6,i)=inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
|
|
CASE (157) !P31m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
|
|
CASE (158) !P3c1
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!s=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)-inco(1,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)
|
|
outco(2,6,i)=inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (159) !P31c
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (160) !R3m
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=+inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(3,i)
|
|
outco(2,4,i)=inco(2,i)
|
|
outco(3,4,i)=inco(1,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(2,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)
|
|
outco(2,6,i)=inco(3,i)
|
|
outco(3,6,i)=inco(2,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (161) !R3c
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=+inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(3,i)+0.5_DP
|
|
outco(2,4,i)=inco(2,i)+0.5_DP
|
|
outco(3,4,i)=inco(1,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(2,i)+0.5_DP
|
|
outco(2,5,i)=inco(1,i)+0.5_DP
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)+0.5_DP
|
|
outco(2,6,i)=inco(3,i)+0.5_DP
|
|
outco(3,6,i)=inco(2,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (162) !P-31m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(2,i)
|
|
outco(2,10,i)=+inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)
|
|
|
|
CASE (163) !P-31c
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(2,i)
|
|
outco(2,4,i)=-inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,5,i)=+inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)
|
|
outco(2,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(2,i)
|
|
outco(2,10,i)=+inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (164) !P-3m1
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)
|
|
|
|
CASE (165) !P-3c1
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (166) !R-3m
|
|
IF (unique=='1') THEN
|
|
!Rhombohedral
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=+inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(3,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(1,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(3,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(2,i)
|
|
outco(2,9,i)=-inco(3,i)
|
|
outco(3,9,i)=-inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(3,i)
|
|
outco(2,10,i)=inco(2,i)
|
|
outco(3,10,i)=inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)
|
|
outco(2,11,i)=+inco(1,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(3,i)
|
|
outco(3,12,i)=+inco(2,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)
|
|
END IF
|
|
|
|
CASE (167) !R-3c
|
|
IF (unique=='1') THEN
|
|
!Rhombohedral
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=inco(3,i)
|
|
outco(2,2,i)=inco(1,i)
|
|
outco(3,2,i)=inco(2,i)
|
|
!S=3
|
|
outco(1,3,i)=+inco(2,i)
|
|
outco(2,3,i)=+inco(3,i)
|
|
outco(3,3,i)=+inco(1,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(3,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(1,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)+0.5_DP
|
|
outco(2,5,i)=-inco(1,i)+0.5_DP
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+0.5_DP
|
|
outco(2,6,i)=-inco(3,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=-inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(2,i)
|
|
outco(2,9,i)=-inco(3,i)
|
|
outco(3,9,i)=-inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(3,i)+0.5_DP
|
|
outco(2,10,i)=inco(2,i)+0.5_DP
|
|
outco(3,10,i)=inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=+inco(2,i)+0.5_DP
|
|
outco(2,11,i)=+inco(1,i)+0.5_DP
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)+0.5_DP
|
|
outco(2,12,i)=+inco(3,i)+0.5_DP
|
|
outco(3,12,i)=+inco(2,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(2,i)
|
|
outco(2,4,i)=+inco(1,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,5,i)=-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)
|
|
outco(2,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=+inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)+0.5_DP
|
|
END IF
|
|
|
|
!*****************************************
|
|
!Exagonal 168-194
|
|
CASE (168) !P6
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)
|
|
|
|
CASE (169) !P6(1)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+cisest
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+unsest
|
|
|
|
CASE (170) !P6(5)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+unsest
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+cisest
|
|
|
|
CASE (171) !P6(2)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+duterz
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+unterz
|
|
|
|
CASE (172) !P6(4)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+unterz
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+duterz
|
|
|
|
CASE (173) !P6(3)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+0.5_DP
|
|
|
|
CASE (174) !P-6
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
|
|
CASE (175) !P6/m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(2,i)
|
|
outco(2,11,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,12,i)=-inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
|
|
CASE (176) !P6(3)/m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(1,i)
|
|
outco(2,7,i)=-inco(2,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(2,i)
|
|
outco(2,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)-inco(2,i)
|
|
outco(2,9,i)=inco(1,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=+inco(1,i)
|
|
outco(2,10,i)=+inco(2,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(2,i)
|
|
outco(2,11,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,12,i)=-inco(1,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (177) !P622
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
|
|
CASE (178) !P(1)22
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+cisest
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+unsest
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+unterz
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+duterz
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+cisest
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+unsest
|
|
|
|
CASE (179) !P6(5)22
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+unsest
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+cisest
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+duterz
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+unterz
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+unsest
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+cisest
|
|
|
|
CASE (180) !P6(2)22
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+duterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+unterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+duterz
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+unterz
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+duterz
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+unterz
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+duterz
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+unterz
|
|
|
|
CASE (181) !P6(4)22
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)+unterz
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)+duterz
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+unterz
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+duterz
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+unterz
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+duterz
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+unterz
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+duterz
|
|
|
|
CASE (182) !6(3)22
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=inco(2,i)
|
|
outco(2,7,i)=inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
|
|
CASE (183) !P6mm
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)
|
|
|
|
CASE (184) !P6cc
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (185) !P6(3)cm
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)
|
|
|
|
CASE (186) !P(3)mc
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=+inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (187) !P-6m2
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
|
|
CASE (188) !P-6c2
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(2,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=+inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,8,i)=inco(2,i)
|
|
outco(3,8,i)=inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(1,i)
|
|
outco(2,9,i)=inco(1,i)-inco(2,i)
|
|
outco(3,9,i)=inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=+inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
|
|
CASE (189) !P-62m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=inco(3,i)
|
|
|
|
CASE (190) !P-62c
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=+inco(1,i)
|
|
outco(2,4,i)=+inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=-inco(2,i)
|
|
outco(2,5,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,5,i)=-inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=inco(2,i)
|
|
outco(2,10,i)=inco(1,i)
|
|
outco(3,10,i)=inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(1,i)-inco(2,i)
|
|
outco(2,11,i)=-inco(2,i)
|
|
outco(3,11,i)=inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(1,i)
|
|
outco(2,12,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,12,i)=inco(3,i)+0.5_DP
|
|
|
|
CASE (191) !P6/mmm
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,15,i)=+inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=-inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(2,i)
|
|
outco(2,17,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,17,i)=-inco(3,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,18,i)=-inco(1,i)
|
|
outco(3,18,i)=-inco(3,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(2,i)
|
|
outco(2,19,i)=-inco(1,i)
|
|
outco(3,19,i)=+inco(3,i)
|
|
!S=20
|
|
outco(1,20,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,20,i)=+inco(2,i)
|
|
outco(3,20,i)=+inco(3,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(1,i)
|
|
outco(2,21,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,21,i)=+inco(3,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=inco(1,i)
|
|
outco(3,22,i)=inco(3,i)
|
|
!S=23
|
|
outco(1,23,i)=inco(1,i)-inco(2,i)
|
|
outco(2,23,i)=-inco(2,i)
|
|
outco(3,23,i)=inco(3,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(1,i)
|
|
outco(2,24,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,24,i)=+inco(3,i)
|
|
|
|
CASE (192) !P6/mmc
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=+inco(3,i)
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,15,i)=+inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=-inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(2,i)
|
|
outco(2,17,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,17,i)=-inco(3,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,18,i)=-inco(1,i)
|
|
outco(3,18,i)=-inco(3,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(2,i)
|
|
outco(2,19,i)=-inco(1,i)
|
|
outco(3,19,i)=+inco(3,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,20,i)=+inco(2,i)
|
|
outco(3,20,i)=+inco(3,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(1,i)
|
|
outco(2,21,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,21,i)=+inco(3,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=inco(1,i)
|
|
outco(3,22,i)=inco(3,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=inco(1,i)-inco(2,i)
|
|
outco(2,23,i)=-inco(2,i)
|
|
outco(3,23,i)=inco(3,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(1,i)
|
|
outco(2,24,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,24,i)=+inco(3,i)+0.5_DP
|
|
|
|
CASE (193) !P6(3)/mcm
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)+0.5_DP
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)
|
|
!S=12
|
|
outco(1,12,i)=inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,15,i)=+inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=-inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(2,i)
|
|
outco(2,17,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,17,i)=-inco(3,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,18,i)=-inco(1,i)
|
|
outco(3,18,i)=-inco(3,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(2,i)
|
|
outco(2,19,i)=-inco(1,i)
|
|
outco(3,19,i)=+inco(3,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,20,i)=+inco(2,i)
|
|
outco(3,20,i)=+inco(3,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(1,i)
|
|
outco(2,21,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,21,i)=+inco(3,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=inco(1,i)
|
|
outco(3,22,i)=inco(3,i)
|
|
!S=23
|
|
outco(1,23,i)=inco(1,i)-inco(2,i)
|
|
outco(2,23,i)=-inco(2,i)
|
|
outco(3,23,i)=inco(3,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(1,i)
|
|
outco(2,24,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,24,i)=+inco(3,i)
|
|
|
|
CASE (194)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(2,i)
|
|
outco(2,2,i)=inco(1,i)-inco(2,i)
|
|
outco(3,2,i)=+inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,3,i)=-inco(1,i)
|
|
outco(3,3,i)=+inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=-inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=+inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=+inco(2,i)
|
|
outco(2,5,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,5,i)=+inco(3,i)+0.5_DP
|
|
!S=6
|
|
outco(1,6,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,6,i)=+inco(1,i)
|
|
outco(3,6,i)=+inco(3,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=+inco(2,i)
|
|
outco(2,7,i)=+inco(1,i)
|
|
outco(3,7,i)=-inco(3,i)
|
|
!S=8
|
|
outco(1,8,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,8,i)=-inco(2,i)
|
|
outco(3,8,i)=-inco(3,i)
|
|
!S=9
|
|
outco(1,9,i)=-inco(1,i)
|
|
outco(2,9,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,9,i)=-inco(3,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=-inco(1,i)
|
|
outco(3,10,i)=-inco(3,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,11,i)=+inco(2,i)
|
|
outco(3,11,i)=-inco(3,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=inco(1,i)
|
|
outco(2,12,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,12,i)=-inco(3,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=+inco(1,i)-inco(2,i)
|
|
outco(2,15,i)=+inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=+inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=-inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(2,i)
|
|
outco(2,17,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,17,i)=-inco(3,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,18,i)=-inco(1,i)
|
|
outco(3,18,i)=-inco(3,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(2,i)
|
|
outco(2,19,i)=-inco(1,i)
|
|
outco(3,19,i)=+inco(3,i)
|
|
!S=20
|
|
outco(1,20,i)=-inco(1,i)+inco(2,i)
|
|
outco(2,20,i)=+inco(2,i)
|
|
outco(3,20,i)=+inco(3,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(1,i)
|
|
outco(2,21,i)=+inco(1,i)-inco(2,i)
|
|
outco(3,21,i)=+inco(3,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=inco(1,i)
|
|
outco(3,22,i)=inco(3,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=inco(1,i)-inco(2,i)
|
|
outco(2,23,i)=-inco(2,i)
|
|
outco(3,23,i)=inco(3,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(1,i)
|
|
outco(2,24,i)=-inco(1,i)+inco(2,i)
|
|
outco(3,24,i)=+inco(3,i)+0.5_DP
|
|
!*****************************************
|
|
!Cubic 195-230
|
|
CASE (195) !P23
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
|
|
CASE (196) !F23
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
|
|
CASE (197) !I23
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
|
|
CASE (198) !P2(1)3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (199) !I2(1)3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (200) !Pm-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)
|
|
outco(2,15,i)=-inco(2,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)
|
|
outco(2,18,i)=+inco(1,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)
|
|
outco(2,19,i)=+inco(1,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)
|
|
outco(2,20,i)=-inco(1,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=-inco(3,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)
|
|
outco(2,23,i)=inco(3,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)
|
|
outco(2,24,i)=+inco(3,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE(201) !Pn-3
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)+0.5_DP
|
|
outco(2,13,i)=-inco(2,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)+0.5_DP
|
|
outco(2,15,i)=-inco(2,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)+0.5_DP
|
|
outco(2,16,i)=+inco(2,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)+0.5_DP
|
|
outco(2,17,i)=-inco(1,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)+0.5_DP
|
|
outco(2,18,i)=+inco(1,i)+0.5_DP
|
|
outco(3,18,i)=+inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.5_DP
|
|
outco(2,19,i)=+inco(1,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)+0.5_DP
|
|
outco(2,20,i)=-inco(1,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)+0.5_DP
|
|
outco(2,21,i)=-inco(3,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)+0.5_DP
|
|
outco(2,22,i)=-inco(3,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)+0.5_DP
|
|
outco(2,23,i)=inco(3,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.5_DP
|
|
outco(2,24,i)=+inco(3,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)+0.5_DP
|
|
outco(2,15,i)=-inco(2,i)
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)
|
|
outco(2,18,i)=+inco(1,i)+0.5_DP
|
|
outco(3,18,i)=+inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.5_DP
|
|
outco(2,19,i)=+inco(1,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)+0.5_DP
|
|
outco(2,20,i)=-inco(1,i)
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)+0.5_DP
|
|
outco(2,22,i)=-inco(3,i)
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)
|
|
outco(2,23,i)=inco(3,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.5_DP
|
|
outco(2,24,i)=+inco(3,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)
|
|
END IF
|
|
|
|
CASE (202) !Fm-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)
|
|
outco(2,15,i)=-inco(2,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)
|
|
outco(2,18,i)=+inco(1,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)
|
|
outco(2,19,i)=+inco(1,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)
|
|
outco(2,20,i)=-inco(1,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=-inco(3,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)
|
|
outco(2,23,i)=inco(3,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)
|
|
outco(2,24,i)=+inco(3,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE (203) !Fd-3
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)+0.25_DP
|
|
outco(2,13,i)=-inco(2,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.25_DP
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.25_DP
|
|
outco(2,14,i)=+inco(2,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)+0.25_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)+0.25_DP
|
|
outco(2,15,i)=-inco(2,i)+0.25_DP
|
|
outco(3,15,i)=inco(3,i)+0.25_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)+0.25_DP
|
|
outco(2,16,i)=+inco(2,i)+0.25_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)+0.25_DP
|
|
outco(2,17,i)=-inco(1,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.25_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)+0.25_DP
|
|
outco(2,18,i)=+inco(1,i)+0.25_DP
|
|
outco(3,18,i)=+inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.25_DP
|
|
outco(2,19,i)=+inco(1,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)+0.25_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)+0.25_DP
|
|
outco(2,20,i)=-inco(1,i)+0.25_DP
|
|
outco(3,20,i)=inco(2,i)+0.25_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)+0.25_DP
|
|
outco(2,21,i)=-inco(3,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.25_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)+0.25_DP
|
|
outco(2,22,i)=-inco(3,i)+0.25_DP
|
|
outco(3,22,i)=inco(1,i)+0.25_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)+0.25_DP
|
|
outco(2,23,i)=inco(3,i)+0.25_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.25_DP
|
|
outco(2,24,i)=+inco(3,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)+0.25_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.75_DP
|
|
outco(2,2,i)=-inco(2,i)+0.75_DP
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.75_DP
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.75_DP
|
|
outco(3,4,i)=-inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)+0.75_DP
|
|
outco(3,6,i)=-inco(2,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.75_DP
|
|
outco(2,7,i)=-inco(1,i)+0.75_DP
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.75_DP
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)+0.75_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.75_DP
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)+0.75_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)+0.75_DP
|
|
outco(3,11,i)=-inco(1,i)+0.75_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.75_DP
|
|
outco(2,12,i)=-inco(3,i)+0.75_DP
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.25_DP
|
|
outco(2,14,i)=+inco(2,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)+0.25_DP
|
|
outco(2,15,i)=-inco(2,i)
|
|
outco(3,15,i)=inco(3,i)+0.25_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)+0.25_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)
|
|
outco(2,18,i)=+inco(1,i)+0.25_DP
|
|
outco(3,18,i)=+inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.25_DP
|
|
outco(2,19,i)=+inco(1,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)+0.25_DP
|
|
outco(2,20,i)=-inco(1,i)
|
|
outco(3,20,i)=inco(2,i)+0.25_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)+0.25_DP
|
|
outco(2,22,i)=-inco(3,i)
|
|
outco(3,22,i)=inco(1,i)+0.25_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)
|
|
outco(2,23,i)=inco(3,i)+0.25_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.25_DP
|
|
outco(2,24,i)=+inco(3,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)
|
|
END IF
|
|
|
|
CASE (204) !Im-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)
|
|
outco(2,15,i)=-inco(2,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)
|
|
outco(2,16,i)=+inco(2,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)
|
|
outco(2,18,i)=+inco(1,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)
|
|
outco(2,19,i)=+inco(1,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)
|
|
outco(2,20,i)=-inco(1,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=-inco(3,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)
|
|
outco(2,23,i)=inco(3,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)
|
|
outco(2,24,i)=+inco(3,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE (205) !Pa-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)
|
|
outco(2,15,i)=-inco(2,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)+0.5_DP
|
|
outco(2,16,i)=+inco(2,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)+0.5_DP
|
|
outco(2,18,i)=+inco(1,i)+0.5_DP
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.5_DP
|
|
outco(2,19,i)=+inco(1,i)
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)
|
|
outco(2,20,i)=-inco(1,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=-inco(3,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)+0.5_DP
|
|
outco(2,23,i)=inco(3,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.5_DP
|
|
outco(2,24,i)=+inco(3,i)
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
|
|
CASE (206) !Ia-3
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=-inco(1,i)
|
|
outco(2,13,i)=-inco(2,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=+inco(1,i)+0.5_DP
|
|
outco(2,14,i)=+inco(2,i)
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(1,i)
|
|
outco(2,15,i)=-inco(2,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(1,i)+0.5_DP
|
|
outco(2,16,i)=+inco(2,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=-inco(3,i)
|
|
outco(2,17,i)=-inco(1,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(3,i)+0.5_DP
|
|
outco(2,18,i)=+inco(1,i)+0.5_DP
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=+inco(3,i)+0.5_DP
|
|
outco(2,19,i)=+inco(1,i)
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(3,i)
|
|
outco(2,20,i)=-inco(1,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=-inco(2,i)
|
|
outco(2,21,i)=-inco(3,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(2,i)
|
|
outco(2,22,i)=-inco(3,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(2,i)+0.5_DP
|
|
outco(2,23,i)=inco(3,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=+inco(2,i)+0.5_DP
|
|
outco(2,24,i)=+inco(3,i)
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
|
|
CASE (207) !P432
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE (208) !P4(2)32
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=+inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=+inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
|
|
CASE (209) !F432
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE (210) !F4(1)32
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.75_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.25_DP
|
|
outco(2,14,i)=-inco(1,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)+0.25_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.75_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.75_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.75_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=+inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.25_DP
|
|
outco(2,19,i)=-inco(3,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)+0.25_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.75_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.75_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.75_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.75_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.25_DP
|
|
outco(2,24,i)=-inco(2,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)+0.25_DP
|
|
|
|
CASE (211) !I432
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=+inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=+inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
|
|
CASE (212) !P4(3)32
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.25_DP
|
|
outco(2,13,i)=inco(1,i)+0.75_DP
|
|
outco(3,13,i)=-inco(3,i)+0.75_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.25_DP
|
|
outco(2,14,i)=-inco(1,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)+0.25_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.75_DP
|
|
outco(2,15,i)=-inco(1,i)+0.75_DP
|
|
outco(3,15,i)=inco(3,i)+0.25_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.25_DP
|
|
outco(3,16,i)=+inco(3,i)+0.75_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.25_DP
|
|
outco(2,17,i)=+inco(3,i)+0.75_DP
|
|
outco(3,17,i)=-inco(2,i)+0.75_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.75_DP
|
|
outco(2,18,i)=+inco(3,i)+0.25_DP
|
|
outco(3,18,i)=+inco(2,i)+0.75_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.25_DP
|
|
outco(2,19,i)=-inco(3,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)+0.25_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.75_DP
|
|
outco(2,20,i)=-inco(3,i)+0.75_DP
|
|
outco(3,20,i)=inco(2,i)+0.25_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.25_DP
|
|
outco(2,21,i)=inco(2,i)+0.75_DP
|
|
outco(3,21,i)=-inco(1,i)+0.75_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.75_DP
|
|
outco(2,22,i)=-inco(2,i)+0.75_DP
|
|
outco(3,22,i)=inco(1,i)+0.25_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.75_DP
|
|
outco(2,23,i)=inco(2,i)+0.25_DP
|
|
outco(3,23,i)=inco(1,i)+0.75_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.25_DP
|
|
outco(2,24,i)=-inco(2,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)+0.25_DP
|
|
|
|
CASE (213) !P4(1)32
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.25_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.75_DP
|
|
outco(2,14,i)=-inco(1,i)+0.75_DP
|
|
outco(3,14,i)=-inco(3,i)+0.75_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.25_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.25_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.25_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=+inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.75_DP
|
|
outco(2,19,i)=-inco(3,i)+0.75_DP
|
|
outco(3,19,i)=-inco(2,i)+0.75_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.25_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.25_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.25_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.25_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.75_DP
|
|
outco(2,24,i)=-inco(2,i)+0.75_DP
|
|
outco(3,24,i)=-inco(1,i)+0.75_DP
|
|
|
|
CASE (214) !I4(1)32
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.25_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.75_DP
|
|
outco(2,14,i)=-inco(1,i)+0.75_DP
|
|
outco(3,14,i)=-inco(3,i)+0.75_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.25_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=+inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.25_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.25_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=+inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.75_DP
|
|
outco(2,19,i)=-inco(3,i)+0.75_DP
|
|
outco(3,19,i)=-inco(2,i)+0.75_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.25_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.25_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.25_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.25_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.75_DP
|
|
outco(2,24,i)=-inco(2,i)+0.75_DP
|
|
outco(3,24,i)=-inco(1,i)+0.75_DP
|
|
|
|
CASE (215) !P-43m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=-inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=-inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=-inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=-inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=-inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=inco(1,i)
|
|
|
|
CASE (216) !F-43m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=-inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=-inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=-inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=-inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=-inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=inco(1,i)
|
|
|
|
CASE (217) !I-43m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=-inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=-inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=-inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=-inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=-inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=-inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=inco(1,i)
|
|
|
|
CASE (218) !P-43n
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=-inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=-inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=-inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=-inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=-inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=-inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (219) !F-43c
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=-inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=-inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=-inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=-inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=-inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=-inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (220) !I-43d
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.25_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=inco(3,i)+0.25_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.25_DP
|
|
outco(2,14,i)=-inco(1,i)+0.75_DP
|
|
outco(3,14,i)=inco(3,i)+0.75_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.75_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=-inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=-inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.25_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=inco(2,i)+0.25_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.75_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=-inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.25_DP
|
|
outco(2,19,i)=-inco(3,i)+0.75_DP
|
|
outco(3,19,i)=inco(2,i)+0.75_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.75_DP
|
|
outco(2,20,i)=-inco(3,i)+0.25_DP
|
|
outco(3,20,i)=-inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.25_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=inco(1,i)+0.25_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.75_DP
|
|
outco(2,22,i)=-inco(2,i)+0.25_DP
|
|
outco(3,22,i)=-inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.75_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=-inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.25_DP
|
|
outco(2,24,i)=-inco(2,i)+0.75_DP
|
|
outco(3,24,i)=inco(1,i)+0.75_DP
|
|
|
|
CASE (221) !Pm-3m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
|
|
CASE (222) !Pn-3n
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)+0.5_DP
|
|
outco(2,25,i)=-inco(2,i)+0.5_DP
|
|
outco(3,25,i)=-inco(3,i)+0.5_DP
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.5_DP
|
|
outco(2,26,i)=inco(2,i)+0.5_DP
|
|
outco(3,26,i)=-inco(3,i)+0.5_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.5_DP
|
|
outco(2,27,i)=-inco(2,i)+0.5_DP
|
|
outco(3,27,i)=inco(3,i)+0.5_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.5_DP
|
|
outco(2,28,i)=inco(2,i)+0.5_DP
|
|
outco(3,28,i)=inco(3,i)+0.5_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)+0.5_DP
|
|
outco(2,29,i)=-inco(1,i)+0.5_DP
|
|
outco(3,29,i)=-inco(2,i)+0.5_DP
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.5_DP
|
|
outco(2,30,i)=inco(1,i)+0.5_DP
|
|
outco(3,30,i)=inco(2,i)+0.5_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.5_DP
|
|
outco(2,31,i)=inco(1,i)+0.5_DP
|
|
outco(3,31,i)=-inco(2,i)+0.5_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.5_DP
|
|
outco(2,32,i)=-inco(1,i)+0.5_DP
|
|
outco(3,32,i)=inco(2,i)+0.5_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)+0.5_DP
|
|
outco(2,33,i)=-inco(3,i)+0.5_DP
|
|
outco(3,33,i)=-inco(1,i)+0.5_DP
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.5_DP
|
|
outco(2,34,i)=-inco(3,i)+0.5_DP
|
|
outco(3,34,i)=inco(1,i)+0.5_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.5_DP
|
|
outco(2,35,i)=inco(3,i)+0.5_DP
|
|
outco(3,35,i)=inco(1,i)+0.5_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.5_DP
|
|
outco(2,36,i)=inco(3,i)+0.5_DP
|
|
outco(3,36,i)=-inco(1,i)+0.5_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.5_DP
|
|
outco(2,37,i)=-inco(1,i)+0.5_DP
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.5_DP
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)+0.5_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)+0.5_DP
|
|
outco(3,40,i)=-inco(3,i)+0.5_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.5_DP
|
|
outco(2,41,i)=-inco(3,i)+0.5_DP
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)+0.5_DP
|
|
outco(3,42,i)=-inco(2,i)+0.5_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.5_DP
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)+0.5_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.5_DP
|
|
outco(2,45,i)=-inco(2,i)+0.5_DP
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.5_DP
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)+0.5_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)+0.5_DP
|
|
outco(3,47,i)=-inco(1,i)+0.5_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.5_DP
|
|
outco(2,26,i)=inco(2,i)+0.5_DP
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.5_DP
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)+0.5_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)+0.5_DP
|
|
outco(3,28,i)=inco(3,i)+0.5_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)+0.5_DP
|
|
outco(3,30,i)=inco(2,i)+0.5_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.5_DP
|
|
outco(2,31,i)=inco(1,i)+0.5_DP
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.5_DP
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)+0.5_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.5_DP
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)+0.5_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)+0.5_DP
|
|
outco(3,35,i)=inco(1,i)+0.5_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.5_DP
|
|
outco(2,36,i)=inco(3,i)+0.5_DP
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (223) !Pm-3n
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.5_DP
|
|
outco(2,37,i)=-inco(1,i)+0.5_DP
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.5_DP
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)+0.5_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)+0.5_DP
|
|
outco(3,40,i)=-inco(3,i)+0.5_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.5_DP
|
|
outco(2,41,i)=-inco(3,i)+0.5_DP
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)+0.5_DP
|
|
outco(3,42,i)=-inco(2,i)+0.5_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.5_DP
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)+0.5_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.5_DP
|
|
outco(2,45,i)=-inco(2,i)+0.5_DP
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.5_DP
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)+0.5_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)+0.5_DP
|
|
outco(3,47,i)=-inco(1,i)+0.5_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (224) !Pn-3m
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)+0.5_DP
|
|
outco(2,25,i)=-inco(2,i)+0.5_DP
|
|
outco(3,25,i)=-inco(3,i)+0.5_DP
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.5_DP
|
|
outco(2,26,i)=inco(2,i)+0.5_DP
|
|
outco(3,26,i)=-inco(3,i)+0.5_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.5_DP
|
|
outco(2,27,i)=-inco(2,i)+0.5_DP
|
|
outco(3,27,i)=inco(3,i)+0.5_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.5_DP
|
|
outco(2,28,i)=inco(2,i)+0.5_DP
|
|
outco(3,28,i)=inco(3,i)+0.5_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)+0.5_DP
|
|
outco(2,29,i)=-inco(1,i)+0.5_DP
|
|
outco(3,29,i)=-inco(2,i)+0.5_DP
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.5_DP
|
|
outco(2,30,i)=inco(1,i)+0.5_DP
|
|
outco(3,30,i)=inco(2,i)+0.5_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.5_DP
|
|
outco(2,31,i)=inco(1,i)+0.5_DP
|
|
outco(3,31,i)=-inco(2,i)+0.5_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.5_DP
|
|
outco(2,32,i)=-inco(1,i)+0.5_DP
|
|
outco(3,32,i)=inco(2,i)+0.5_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)+0.5_DP
|
|
outco(2,33,i)=-inco(3,i)+0.5_DP
|
|
outco(3,33,i)=-inco(1,i)+0.5_DP
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.5_DP
|
|
outco(2,34,i)=-inco(3,i)+0.5_DP
|
|
outco(3,34,i)=inco(1,i)+0.5_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.5_DP
|
|
outco(2,35,i)=inco(3,i)+0.5_DP
|
|
outco(3,35,i)=inco(1,i)+0.5_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.5_DP
|
|
outco(2,36,i)=inco(3,i)+0.5_DP
|
|
outco(3,36,i)=-inco(1,i)+0.5_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.5_DP
|
|
outco(2,26,i)=inco(2,i)+0.5_DP
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.5_DP
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)+0.5_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)+0.5_DP
|
|
outco(3,28,i)=inco(3,i)+0.5_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)+0.5_DP
|
|
outco(3,30,i)=inco(2,i)+0.5_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.5_DP
|
|
outco(2,31,i)=inco(1,i)+0.5_DP
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.5_DP
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)+0.5_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.5_DP
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)+0.5_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)+0.5_DP
|
|
outco(3,35,i)=inco(1,i)+0.5_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.5_DP
|
|
outco(2,36,i)=inco(3,i)+0.5_DP
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.5_DP
|
|
outco(2,37,i)=-inco(1,i)+0.5_DP
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.5_DP
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)+0.5_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)+0.5_DP
|
|
outco(3,40,i)=-inco(3,i)+0.5_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.5_DP
|
|
outco(2,41,i)=-inco(3,i)+0.5_DP
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)+0.5_DP
|
|
outco(3,42,i)=-inco(2,i)+0.5_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.5_DP
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)+0.5_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.5_DP
|
|
outco(2,45,i)=-inco(2,i)+0.5_DP
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.5_DP
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)+0.5_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)+0.5_DP
|
|
outco(3,47,i)=-inco(1,i)+0.5_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
END IF
|
|
|
|
CASE (225) !Fm-3m
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
|
|
CASE (226) !Fm-3c
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.5_DP
|
|
outco(2,13,i)=inco(1,i)+0.5_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.5_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.5_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.5_DP
|
|
outco(3,16,i)=inco(3,i)+0.5_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.5_DP
|
|
outco(2,17,i)=+inco(3,i)+0.5_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.5_DP
|
|
outco(3,18,i)=inco(2,i)+0.5_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.5_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.5_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.5_DP
|
|
outco(2,21,i)=inco(2,i)+0.5_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.5_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.5_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.5_DP
|
|
outco(3,23,i)=inco(1,i)+0.5_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.5_DP
|
|
outco(2,37,i)=-inco(1,i)+0.5_DP
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.5_DP
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)+0.5_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)+0.5_DP
|
|
outco(3,40,i)=-inco(3,i)+0.5_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.5_DP
|
|
outco(2,41,i)=-inco(3,i)+0.5_DP
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)+0.5_DP
|
|
outco(3,42,i)=-inco(2,i)+0.5_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.5_DP
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)+0.5_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.5_DP
|
|
outco(2,45,i)=-inco(2,i)+0.5_DP
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.5_DP
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)+0.5_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)+0.5_DP
|
|
outco(3,47,i)=-inco(1,i)+0.5_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
|
|
CASE (227) !Fd-3m
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.75_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.25_DP
|
|
outco(2,14,i)=-inco(1,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)+0.25_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.75_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.75_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.75_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.25_DP
|
|
outco(2,19,i)=-inco(3,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)+0.25_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.75_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.75_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.75_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.75_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.25_DP
|
|
outco(2,24,i)=-inco(2,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)+0.25_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)+0.25_DP
|
|
outco(2,25,i)=-inco(2,i)+0.25_DP
|
|
outco(3,25,i)=-inco(3,i)+0.25_DP
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.25_DP
|
|
outco(2,26,i)=inco(2,i)+0.75_DP
|
|
outco(3,26,i)=-inco(3,i)+0.75_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.75_DP
|
|
outco(2,27,i)=-inco(2,i)+0.75_DP
|
|
outco(3,27,i)=inco(3,i)+0.25_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.75_DP
|
|
outco(2,28,i)=inco(2,i)+0.25_DP
|
|
outco(3,28,i)=inco(3,i)+0.75_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)+0.25_DP
|
|
outco(2,29,i)=-inco(1,i)+0.25_DP
|
|
outco(3,29,i)=-inco(2,i)+0.25_DP
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.75_DP
|
|
outco(2,30,i)=inco(1,i)+0.25_DP
|
|
outco(3,30,i)=inco(2,i)+0.75_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.25_DP
|
|
outco(2,31,i)=inco(1,i)+0.75_DP
|
|
outco(3,31,i)=-inco(2,i)+0.75_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.75_DP
|
|
outco(2,32,i)=-inco(1,i)+0.75_DP
|
|
outco(3,32,i)=inco(2,i)+0.25_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)+0.25_DP
|
|
outco(2,33,i)=-inco(3,i)+0.25_DP
|
|
outco(3,33,i)=-inco(1,i)+0.25_DP
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.75_DP
|
|
outco(2,34,i)=-inco(3,i)+0.75_DP
|
|
outco(3,34,i)=inco(1,i)+0.25_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.75_DP
|
|
outco(2,35,i)=inco(3,i)+0.25_DP
|
|
outco(3,35,i)=inco(1,i)+0.75_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.25_DP
|
|
outco(2,36,i)=inco(3,i)+0.75_DP
|
|
outco(3,36,i)=-inco(1,i)+0.75_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.5_DP
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)+0.5_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)+0.5_DP
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.5_DP
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)+0.5_DP
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)+0.5_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.5_DP
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)+0.5_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)+0.5_DP
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.75_DP
|
|
outco(2,2,i)=-inco(2,i)+0.25_DP
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.25_DP
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.75_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.75_DP
|
|
outco(3,4,i)=-inco(3,i)+0.25_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.75_DP
|
|
outco(3,6,i)=-inco(2,i)+0.25_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.75_DP
|
|
outco(2,7,i)=-inco(1,i)+0.25_DP
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.25_DP
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.75_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.25_DP
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.75_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.75_DP
|
|
outco(3,11,i)=-inco(1,i)+0.25_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.75_DP
|
|
outco(2,12,i)=-inco(3,i)+0.25_DP
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.5_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.5_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.5_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.5_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.5_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.5_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.5_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.5_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.5_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.25_DP
|
|
outco(2,26,i)=inco(2,i)+0.75_DP
|
|
outco(3,26,i)=-inco(3,i)+0.5_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.75_DP
|
|
outco(2,27,i)=-inco(2,i)+0.5_DP
|
|
outco(3,27,i)=inco(3,i)+0.25_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.5_DP
|
|
outco(2,28,i)=inco(2,i)+0.25_DP
|
|
outco(3,28,i)=inco(3,i)+0.75_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.5_DP
|
|
outco(2,30,i)=inco(1,i)+0.25_DP
|
|
outco(3,30,i)=inco(2,i)+0.75_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.25_DP
|
|
outco(2,31,i)=inco(1,i)+0.75_DP
|
|
outco(3,31,i)=-inco(2,i)+0.5_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.75_DP
|
|
outco(2,32,i)=-inco(1,i)+0.5_DP
|
|
outco(3,32,i)=inco(2,i)+0.25_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.75_DP
|
|
outco(2,34,i)=-inco(3,i)+0.5_DP
|
|
outco(3,34,i)=inco(1,i)+0.25_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.5_DP
|
|
outco(2,35,i)=inco(3,i)+0.25_DP
|
|
outco(3,35,i)=inco(1,i)+0.75_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.25_DP
|
|
outco(2,36,i)=inco(3,i)+0.75_DP
|
|
outco(3,36,i)=-inco(1,i)+0.5_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.25_DP
|
|
outco(2,37,i)=-inco(1,i)+0.75_DP
|
|
outco(3,37,i)=inco(3,i)+0.5_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.75_DP
|
|
outco(2,39,i)=inco(1,i)+0.5_DP
|
|
outco(3,39,i)=-inco(3,i)+0.25_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.5_DP
|
|
outco(2,40,i)=-inco(1,i)+0.25_DP
|
|
outco(3,40,i)=-inco(3,i)+0.75_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.25_DP
|
|
outco(2,41,i)=-inco(3,i)+0.75_DP
|
|
outco(3,41,i)=+inco(2,i)+0.5_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.5_DP
|
|
outco(2,42,i)=-inco(3,i)+0.25_DP
|
|
outco(3,42,i)=-inco(2,i)+0.75_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.75_DP
|
|
outco(2,44,i)=+inco(3,i)+0.5_DP
|
|
outco(3,44,i)=-inco(2,i)+0.25_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.25_DP
|
|
outco(2,45,i)=-inco(2,i)+0.75_DP
|
|
outco(3,45,i)=+inco(1,i)+0.5_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.75_DP
|
|
outco(2,46,i)=inco(2,i)+0.5_DP
|
|
outco(3,46,i)=-inco(1,i)+0.25_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.5_DP
|
|
outco(2,47,i)=-inco(2,i)+0.25_DP
|
|
outco(3,47,i)=-inco(1,i)+0.75_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
END IF
|
|
|
|
CASE (228) !Fd-3c
|
|
IF (unique=='1') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)+0.5_DP
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.5_DP
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)+0.5_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)+0.5_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)+0.5_DP
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.5_DP
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.5_DP
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)+0.5_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)+0.5_DP
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.75_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.25_DP
|
|
outco(2,14,i)=-inco(1,i)+0.25_DP
|
|
outco(3,14,i)=-inco(3,i)+0.25_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.75_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.75_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.75_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.75_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.25_DP
|
|
outco(2,19,i)=-inco(3,i)+0.25_DP
|
|
outco(3,19,i)=-inco(2,i)+0.25_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.75_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.75_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.75_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.75_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.25_DP
|
|
outco(2,24,i)=-inco(2,i)+0.25_DP
|
|
outco(3,24,i)=-inco(1,i)+0.25_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)+0.75_DP
|
|
outco(2,25,i)=-inco(2,i)+0.75_DP
|
|
outco(3,25,i)=-inco(3,i)+0.75_DP
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.75_DP
|
|
outco(2,26,i)=inco(2,i)+0.25_DP
|
|
outco(3,26,i)=-inco(3,i)+0.25_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.25_DP
|
|
outco(2,27,i)=-inco(2,i)+0.25_DP
|
|
outco(3,27,i)=inco(3,i)+0.75_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.25_DP
|
|
outco(2,28,i)=inco(2,i)+0.75_DP
|
|
outco(3,28,i)=inco(3,i)+0.25_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)+0.75_DP
|
|
outco(2,29,i)=-inco(1,i)+0.75_DP
|
|
outco(3,29,i)=-inco(2,i)+0.75_DP
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.25_DP
|
|
outco(2,30,i)=inco(1,i)+0.75_DP
|
|
outco(3,30,i)=inco(2,i)+0.25_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.75_DP
|
|
outco(2,31,i)=inco(1,i)+0.25_DP
|
|
outco(3,31,i)=-inco(2,i)+0.25_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.25_DP
|
|
outco(2,32,i)=-inco(1,i)+0.25_DP
|
|
outco(3,32,i)=inco(2,i)+0.75_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)+0.75_DP
|
|
outco(2,33,i)=-inco(3,i)+0.75_DP
|
|
outco(3,33,i)=-inco(1,i)+0.75_DP
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.25_DP
|
|
outco(2,34,i)=-inco(3,i)+0.25_DP
|
|
outco(3,34,i)=inco(1,i)+0.75_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.25_DP
|
|
outco(2,35,i)=inco(3,i)+0.75_DP
|
|
outco(3,35,i)=inco(1,i)+0.25_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.75_DP
|
|
outco(2,36,i)=inco(3,i)+0.25_DP
|
|
outco(3,36,i)=-inco(1,i)+0.25_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)+0.5_DP
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.5_DP
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)+0.5_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)+0.5_DP
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)+0.5_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.5_DP
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)+0.5_DP
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.5_DP
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)+0.5_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
END IF
|
|
|
|
IF (unique=='2') THEN
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.25_DP
|
|
outco(2,2,i)=-inco(2,i)+0.75_DP
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)+0.75_DP
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.25_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.25_DP
|
|
outco(3,4,i)=-inco(3,i)+0.75_DP
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.25_DP
|
|
outco(3,6,i)=-inco(2,i)+0.75_DP
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.25_DP
|
|
outco(2,7,i)=-inco(1,i)+0.75_DP
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)+0.75_DP
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.25_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)+0.75_DP
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.25_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.25_DP
|
|
outco(3,11,i)=-inco(1,i)+0.75_DP
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.25_DP
|
|
outco(2,12,i)=-inco(3,i)+0.75_DP
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.5_DP
|
|
outco(2,14,i)=-inco(1,i)+0.5_DP
|
|
outco(3,14,i)=-inco(3,i)+0.5_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.5_DP
|
|
outco(2,19,i)=-inco(3,i)+0.5_DP
|
|
outco(3,19,i)=-inco(2,i)+0.5_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.5_DP
|
|
outco(2,24,i)=-inco(2,i)+0.5_DP
|
|
outco(3,24,i)=-inco(1,i)+0.5_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.75_DP
|
|
outco(2,26,i)=inco(2,i)+0.25_DP
|
|
outco(3,26,i)=-inco(3,i)+0.5_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)+0.25_DP
|
|
outco(2,27,i)=-inco(2,i)+0.5_DP
|
|
outco(3,27,i)=inco(3,i)+0.75_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.5_DP
|
|
outco(2,28,i)=inco(2,i)+0.75_DP
|
|
outco(3,28,i)=inco(3,i)+0.25_DP
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.5_DP
|
|
outco(2,30,i)=inco(1,i)+0.75_DP
|
|
outco(3,30,i)=inco(2,i)+0.25_DP
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.75_DP
|
|
outco(2,31,i)=inco(1,i)+0.25_DP
|
|
outco(3,31,i)=-inco(2,i)+0.5_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)+0.25_DP
|
|
outco(2,32,i)=-inco(1,i)+0.5_DP
|
|
outco(3,32,i)=inco(2,i)+0.75_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)+0.25_DP
|
|
outco(2,34,i)=-inco(3,i)+0.5_DP
|
|
outco(3,34,i)=inco(1,i)+0.75_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.5_DP
|
|
outco(2,35,i)=inco(3,i)+0.75_DP
|
|
outco(3,35,i)=inco(1,i)+0.25_DP
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.75_DP
|
|
outco(2,36,i)=inco(3,i)+0.25_DP
|
|
outco(3,36,i)=-inco(1,i)+0.5_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.25_DP
|
|
outco(2,37,i)=-inco(1,i)+0.75_DP
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.5_DP
|
|
outco(2,38,i)=inco(1,i)+0.5_DP
|
|
outco(3,38,i)=inco(3,i)+0.5_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.75_DP
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)+0.25_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)+0.25_DP
|
|
outco(3,40,i)=-inco(3,i)+0.75_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.25_DP
|
|
outco(2,41,i)=-inco(3,i)+0.75_DP
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)+0.25_DP
|
|
outco(3,42,i)=-inco(2,i)+0.75_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.5_DP
|
|
outco(2,43,i)=inco(3,i)+0.5_DP
|
|
outco(3,43,i)=inco(2,i)+0.5_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.75_DP
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)+0.25_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.25_DP
|
|
outco(2,45,i)=-inco(2,i)+0.75_DP
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.75_DP
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)+0.25_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)+0.25_DP
|
|
outco(3,47,i)=-inco(1,i)+0.75_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.5_DP
|
|
outco(2,48,i)=inco(2,i)+0.5_DP
|
|
outco(3,48,i)=inco(1,i)+0.5_DP
|
|
END IF
|
|
|
|
CASE (229)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)
|
|
outco(3,3,i)=-inco(3,i)
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)
|
|
outco(2,4,i)=-inco(2,i)
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)
|
|
outco(2,6,i)=-inco(1,i)
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)
|
|
outco(3,8,i)=-inco(2,i)
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)
|
|
outco(3,10,i)=-inco(1,i)
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)
|
|
outco(2,11,i)=-inco(3,i)
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)
|
|
outco(2,13,i)=inco(1,i)
|
|
outco(3,13,i)=-inco(3,i)
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)
|
|
outco(2,14,i)=-inco(1,i)
|
|
outco(3,14,i)=-inco(3,i)
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)
|
|
outco(2,15,i)=-inco(1,i)
|
|
outco(3,15,i)=inco(3,i)
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)
|
|
outco(2,16,i)=+inco(1,i)
|
|
outco(3,16,i)=inco(3,i)
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)
|
|
outco(2,17,i)=+inco(3,i)
|
|
outco(3,17,i)=-inco(2,i)
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)
|
|
outco(2,18,i)=+inco(3,i)
|
|
outco(3,18,i)=inco(2,i)
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)
|
|
outco(2,19,i)=-inco(3,i)
|
|
outco(3,19,i)=-inco(2,i)
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)
|
|
outco(2,20,i)=-inco(3,i)
|
|
outco(3,20,i)=inco(2,i)
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)
|
|
outco(2,21,i)=inco(2,i)
|
|
outco(3,21,i)=-inco(1,i)
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)
|
|
outco(2,22,i)=-inco(2,i)
|
|
outco(3,22,i)=inco(1,i)
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)
|
|
outco(2,23,i)=inco(2,i)
|
|
outco(3,23,i)=inco(1,i)
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)
|
|
outco(2,24,i)=-inco(2,i)
|
|
outco(3,24,i)=-inco(1,i)
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)
|
|
outco(3,27,i)=inco(3,i)
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)
|
|
outco(2,28,i)=inco(2,i)
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)
|
|
outco(2,30,i)=inco(1,i)
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)
|
|
outco(3,32,i)=inco(2,i)
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)
|
|
outco(3,34,i)=inco(1,i)
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)
|
|
outco(2,35,i)=inco(3,i)
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)
|
|
outco(2,37,i)=-inco(1,i)
|
|
outco(3,37,i)=inco(3,i)
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)
|
|
outco(2,38,i)=inco(1,i)
|
|
outco(3,38,i)=inco(3,i)
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)
|
|
outco(2,39,i)=inco(1,i)
|
|
outco(3,39,i)=-inco(3,i)
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)
|
|
outco(2,40,i)=-inco(1,i)
|
|
outco(3,40,i)=-inco(3,i)
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)
|
|
outco(2,41,i)=-inco(3,i)
|
|
outco(3,41,i)=+inco(2,i)
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)
|
|
outco(2,42,i)=-inco(3,i)
|
|
outco(3,42,i)=-inco(2,i)
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)
|
|
outco(2,43,i)=inco(3,i)
|
|
outco(3,43,i)=inco(2,i)
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)
|
|
outco(2,44,i)=+inco(3,i)
|
|
outco(3,44,i)=-inco(2,i)
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)
|
|
outco(2,45,i)=-inco(2,i)
|
|
outco(3,45,i)=+inco(1,i)
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)
|
|
outco(2,46,i)=inco(2,i)
|
|
outco(3,46,i)=-inco(1,i)
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)
|
|
outco(2,47,i)=-inco(2,i)
|
|
outco(3,47,i)=-inco(1,i)
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)
|
|
outco(2,48,i)=inco(2,i)
|
|
outco(3,48,i)=inco(1,i)
|
|
|
|
CASE (230)
|
|
DO k=1,3
|
|
outco(k,1,i)=inco(k,i)
|
|
END DO
|
|
!S=2
|
|
outco(1,2,i)=-inco(1,i)+0.5_DP
|
|
outco(2,2,i)=-inco(2,i)
|
|
outco(3,2,i)=inco(3,i)+0.5_DP
|
|
!S=3
|
|
outco(1,3,i)=-inco(1,i)
|
|
outco(2,3,i)=inco(2,i)+0.5_DP
|
|
outco(3,3,i)=-inco(3,i)+0.5_DP
|
|
!S=4
|
|
outco(1,4,i)=inco(1,i)+0.5_DP
|
|
outco(2,4,i)=-inco(2,i)+0.5_DP
|
|
outco(3,4,i)=-inco(3,i)
|
|
!S=5
|
|
outco(1,5,i)=inco(3,i)
|
|
outco(2,5,i)=inco(1,i)
|
|
outco(3,5,i)=inco(2,i)
|
|
!S=6
|
|
outco(1,6,i)=inco(3,i)+0.5_DP
|
|
outco(2,6,i)=-inco(1,i)+0.5_DP
|
|
outco(3,6,i)=-inco(2,i)
|
|
!S=7
|
|
outco(1,7,i)=-inco(3,i)+0.5_DP
|
|
outco(2,7,i)=-inco(1,i)
|
|
outco(3,7,i)=inco(2,i)+0.5_DP
|
|
!S=8
|
|
outco(1,8,i)=-inco(3,i)
|
|
outco(2,8,i)=inco(1,i)+0.5_DP
|
|
outco(3,8,i)=-inco(2,i)+0.5_DP
|
|
!S=9
|
|
outco(1,9,i)=inco(2,i)
|
|
outco(2,9,i)=inco(3,i)
|
|
outco(3,9,i)=inco(1,i)
|
|
!S=10
|
|
outco(1,10,i)=-inco(2,i)
|
|
outco(2,10,i)=inco(3,i)+0.5_DP
|
|
outco(3,10,i)=-inco(1,i)+0.5_DP
|
|
!S=11
|
|
outco(1,11,i)=inco(2,i)+0.5_DP
|
|
outco(2,11,i)=-inco(3,i)+0.5_DP
|
|
outco(3,11,i)=-inco(1,i)
|
|
!S=12
|
|
outco(1,12,i)=-inco(2,i)+0.5_DP
|
|
outco(2,12,i)=-inco(3,i)
|
|
outco(3,12,i)=inco(1,i)+0.5_DP
|
|
!S=13
|
|
outco(1,13,i)=inco(2,i)+0.75_DP
|
|
outco(2,13,i)=inco(1,i)+0.25_DP
|
|
outco(3,13,i)=-inco(3,i)+0.25_DP
|
|
!S=14
|
|
outco(1,14,i)=-inco(2,i)+0.75_DP
|
|
outco(2,14,i)=-inco(1,i)+0.75_DP
|
|
outco(3,14,i)=-inco(3,i)+0.75_DP
|
|
!S=15
|
|
outco(1,15,i)=inco(2,i)+0.25_DP
|
|
outco(2,15,i)=-inco(1,i)+0.25_DP
|
|
outco(3,15,i)=inco(3,i)+0.75_DP
|
|
!S=16
|
|
outco(1,16,i)=-inco(2,i)+0.25_DP
|
|
outco(2,16,i)=+inco(1,i)+0.75_DP
|
|
outco(3,16,i)=inco(3,i)+0.25_DP
|
|
!S=17
|
|
outco(1,17,i)=+inco(1,i)+0.75_DP
|
|
outco(2,17,i)=+inco(3,i)+0.25_DP
|
|
outco(3,17,i)=-inco(2,i)+0.25_DP
|
|
!S=18
|
|
outco(1,18,i)=-inco(1,i)+0.25_DP
|
|
outco(2,18,i)=+inco(3,i)+0.75_DP
|
|
outco(3,18,i)=inco(2,i)+0.25_DP
|
|
!S=19
|
|
outco(1,19,i)=-inco(1,i)+0.75_DP
|
|
outco(2,19,i)=-inco(3,i)+0.75_DP
|
|
outco(3,19,i)=-inco(2,i)+0.75_DP
|
|
!S=20
|
|
outco(1,20,i)=inco(1,i)+0.25_DP
|
|
outco(2,20,i)=-inco(3,i)+0.25_DP
|
|
outco(3,20,i)=inco(2,i)+0.75_DP
|
|
!S=21
|
|
outco(1,21,i)=inco(3,i)+0.75_DP
|
|
outco(2,21,i)=inco(2,i)+0.25_DP
|
|
outco(3,21,i)=-inco(1,i)+0.25_DP
|
|
!S=22
|
|
outco(1,22,i)=inco(3,i)+0.25_DP
|
|
outco(2,22,i)=-inco(2,i)+0.25_DP
|
|
outco(3,22,i)=inco(1,i)+0.75_DP
|
|
!S=23
|
|
outco(1,23,i)=-inco(3,i)+0.25_DP
|
|
outco(2,23,i)=inco(2,i)+0.75_DP
|
|
outco(3,23,i)=inco(1,i)+0.25_DP
|
|
!S=24
|
|
outco(1,24,i)=-inco(3,i)+0.75_DP
|
|
outco(2,24,i)=-inco(2,i)+0.75_DP
|
|
outco(3,24,i)=-inco(1,i)+0.75_DP
|
|
!S=25
|
|
outco(1,25,i)=-inco(1,i)
|
|
outco(2,25,i)=-inco(2,i)
|
|
outco(3,25,i)=-inco(3,i)
|
|
!S=26
|
|
outco(1,26,i)=inco(1,i)+0.5_DP
|
|
outco(2,26,i)=inco(2,i)
|
|
outco(3,26,i)=-inco(3,i)+0.5_DP
|
|
!S=27
|
|
outco(1,27,i)=inco(1,i)
|
|
outco(2,27,i)=-inco(2,i)+0.5_DP
|
|
outco(3,27,i)=inco(3,i)+0.5_DP
|
|
!S=28
|
|
outco(1,28,i)=-inco(1,i)+0.5_DP
|
|
outco(2,28,i)=inco(2,i)+0.5_DP
|
|
outco(3,28,i)=inco(3,i)
|
|
!S=29
|
|
outco(1,29,i)=-inco(3,i)
|
|
outco(2,29,i)=-inco(1,i)
|
|
outco(3,29,i)=-inco(2,i)
|
|
!S=30
|
|
outco(1,30,i)=-inco(3,i)+0.5_DP
|
|
outco(2,30,i)=inco(1,i)+0.5_DP
|
|
outco(3,30,i)=inco(2,i)
|
|
!S=31
|
|
outco(1,31,i)=inco(3,i)+0.5_DP
|
|
outco(2,31,i)=inco(1,i)
|
|
outco(3,31,i)=-inco(2,i)+0.5_DP
|
|
!S=32
|
|
outco(1,32,i)=inco(3,i)
|
|
outco(2,32,i)=-inco(1,i)+0.5_DP
|
|
outco(3,32,i)=inco(2,i)+0.5_DP
|
|
!S=33
|
|
outco(1,33,i)=-inco(2,i)
|
|
outco(2,33,i)=-inco(3,i)
|
|
outco(3,33,i)=-inco(1,i)
|
|
!S=34
|
|
outco(1,34,i)=inco(2,i)
|
|
outco(2,34,i)=-inco(3,i)+0.5_DP
|
|
outco(3,34,i)=inco(1,i)+0.5_DP
|
|
!S=35
|
|
outco(1,35,i)=-inco(2,i)+0.5_DP
|
|
outco(2,35,i)=inco(3,i)+0.5_DP
|
|
outco(3,35,i)=inco(1,i)
|
|
!S=36
|
|
outco(1,36,i)=inco(2,i)+0.5_DP
|
|
outco(2,36,i)=inco(3,i)
|
|
outco(3,36,i)=-inco(1,i)+0.5_DP
|
|
!S=37
|
|
outco(1,37,i)=-inco(2,i)+0.25_DP
|
|
outco(2,37,i)=-inco(1,i)+0.75_DP
|
|
outco(3,37,i)=inco(3,i)+0.75_DP
|
|
!S=38
|
|
outco(1,38,i)=inco(2,i)+0.25_DP
|
|
outco(2,38,i)=inco(1,i)+0.25_DP
|
|
outco(3,38,i)=inco(3,i)+0.25_DP
|
|
!S=39
|
|
outco(1,39,i)=-inco(2,i)+0.75_DP
|
|
outco(2,39,i)=inco(1,i)+0.75_DP
|
|
outco(3,39,i)=-inco(3,i)+0.25_DP
|
|
!S=40
|
|
outco(1,40,i)=inco(2,i)+0.75_DP
|
|
outco(2,40,i)=-inco(1,i)+0.25_DP
|
|
outco(3,40,i)=-inco(3,i)+0.75_DP
|
|
!S=41
|
|
outco(1,41,i)=-inco(1,i)+0.25_DP
|
|
outco(2,41,i)=-inco(3,i)+0.75_DP
|
|
outco(3,41,i)=+inco(2,i)+0.75_DP
|
|
!S=42
|
|
outco(1,42,i)=inco(1,i)+0.75_DP
|
|
outco(2,42,i)=-inco(3,i)+0.25_DP
|
|
outco(3,42,i)=-inco(2,i)+0.75_DP
|
|
!S=43
|
|
outco(1,43,i)=inco(1,i)+0.25_DP
|
|
outco(2,43,i)=inco(3,i)+0.25_DP
|
|
outco(3,43,i)=inco(2,i)+0.25_DP
|
|
!S=44
|
|
outco(1,44,i)=-inco(1,i)+0.75_DP
|
|
outco(2,44,i)=+inco(3,i)+0.75_DP
|
|
outco(3,44,i)=-inco(2,i)+0.25_DP
|
|
!S=45
|
|
outco(1,45,i)=-inco(3,i)+0.25_DP
|
|
outco(2,45,i)=-inco(2,i)+0.75_DP
|
|
outco(3,45,i)=+inco(1,i)+0.75_DP
|
|
!S=46
|
|
outco(1,46,i)=-inco(3,i)+0.75_DP
|
|
outco(2,46,i)=inco(2,i)+0.75_DP
|
|
outco(3,46,i)=-inco(1,i)+0.25_DP
|
|
!S=47
|
|
outco(1,47,i)=inco(3,i)+0.75_DP
|
|
outco(2,47,i)=-inco(2,i)+0.25_DP
|
|
outco(3,47,i)=-inco(1,i)+0.75_DP
|
|
!S=48
|
|
outco(1,48,i)=inco(3,i)+0.25_DP
|
|
outco(2,48,i)=inco(2,i)+0.25_DP
|
|
outco(3,48,i)=inco(1,i)+0.25_DP
|
|
END SELECT simmetria
|
|
RETURN
|
|
END SUBROUTINE find_equivalent_tau
|
|
END MODULE
|