657 lines
28 KiB
Fortran
657 lines
28 KiB
Fortran
C-----------------------------------------------------------------------
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C Space group lattice and operator interpretation
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C-----------------------------------------------------------------------
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SUBROUTINE SGLATC (K,L,D,LCENT,NCENT,LAUENO,NAXIS,LPT,IER,I209,ID)
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DIMENSION D(3,3),L(4,4)
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JUNK = LCENT
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JUNK = LPT
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C-----------------------------------------------------------------------
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C Now let us determine the Laue group and unique axis if monoclinic
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C-----------------------------------------------------------------------
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IF ( K-3 ) 100,180,190
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100 CONTINUE
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C-----------------------------------------------------------------------
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C Only 2 fields were read
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C-----------------------------------------------------------------------
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IF ( L(1,2) .EQ. 17 ) GO TO 120
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IF ( L(1,2) .EQ. 14 ) GO TO 130
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IF ( L(1,2) .EQ. 15 ) GO TO 140
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IF ( L(1,2) .EQ. 12 ) GO TO 170
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C-----------------------------------------------------------------------
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C 2/m, b-axis unique
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C-----------------------------------------------------------------------
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IM = 2
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GO TO 350
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110 CONTINUE
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C-----------------------------------------------------------------------
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C We have something like P 6n 1 *
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C-----------------------------------------------------------------------
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IF (L(1,4) .NE. 12) GO TO 460
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120 CONTINUE
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C-----------------------------------------------------------------------
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C 6/m
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C-----------------------------------------------------------------------
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LAUENO = 11
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GO TO 620
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130 CONTINUE
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C-----------------------------------------------------------------------
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C 3bar
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C-----------------------------------------------------------------------
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LAUENO = 8
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GO TO 620
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140 CONTINUE
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C-----------------------------------------------------------------------
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C 4/m
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C-----------------------------------------------------------------------
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LAUENO = 4
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C-----------------------------------------------------------------------
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C Is it I-centered or F-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .GE. 5) GO TO 150
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C-----------------------------------------------------------------------
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C Is it C-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .EQ. 4) GO TO 160
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C-----------------------------------------------------------------------
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C No. Is there an n-glide normal to c?
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C-----------------------------------------------------------------------
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IF (L(3,2) .EQ. 10) GO TO 520
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IF (L(4,2) .EQ. 10) D(2,3) = 0.5
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C-----------------------------------------------------------------------
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C No. OK, let's get on with this.
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C-----------------------------------------------------------------------
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GO TO 620
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150 CONTINUE
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C-----------------------------------------------------------------------
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C Is there either an a-glide or a d-glide normal to c?
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C-----------------------------------------------------------------------
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IF (L(4,2) .NE. 4 .AND. L(4,2) .NE. 11) GO TO 530
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C-----------------------------------------------------------------------
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C Yes.
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C-----------------------------------------------------------------------
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D(1,3) = 0.75
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IF (LCENT .EQ. 5) D(2,3) = 0.25
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GO TO 620
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160 CONTINUE
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C-----------------------------------------------------------------------
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C C-centered 4/m tetragonal
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C If there is no a-glide normal to c we are through
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C-----------------------------------------------------------------------
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IF (L(3,2) .NE. 4 .AND. L(4,2) .NE. 4) GO TO 620
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D(1,3) = 0.25
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D(2,3) = 0.25
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IF (L(4,2) .EQ. 4) D(2,3) = 0.75
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GO TO 620
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170 CONTINUE
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C-----------------------------------------------------------------------
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C 1bar
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C-----------------------------------------------------------------------
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LAUENO = 1
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GO TO 620
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180 CONTINUE
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C-----------------------------------------------------------------------
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C 3 fields were read. Must be m3 cubic. (R3R has been taken care of)
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C-----------------------------------------------------------------------
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IF (L(1,3) .NE. 14) IER = 20
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IF (IER .GT. 0) GO TO 630
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LAUENO = 13
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C-----------------------------------------------------------------------
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C Set the b-axis translation flag if a 21 along a
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C-----------------------------------------------------------------------
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IF (L(2,2) .EQ. 12) D(2,1) = 0.5
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C-----------------------------------------------------------------------
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C Set the c-axis translation flag if an a-glide normal to c
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C-----------------------------------------------------------------------
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IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 4) D(3,3) = 0.5
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GO TO 610
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C-----------------------------------------------------------------------
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C Four fields were read
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C-----------------------------------------------------------------------
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190 IF (L(1,3) .EQ. 14) GO TO 390
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C-----------------------------------------------------------------------
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C It is not cubic
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C-----------------------------------------------------------------------
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IF (L(1,2) .EQ. 17) GO TO 450
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C-----------------------------------------------------------------------
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C It is not hexagonal
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C-----------------------------------------------------------------------
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IF (L(1,2) .EQ. 14) GO TO 470
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C-----------------------------------------------------------------------
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C It is not trigonal
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C-----------------------------------------------------------------------
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IF (L(1,2) .EQ. 15) GO TO 480
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C-----------------------------------------------------------------------
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C It is not tetragonal
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C-----------------------------------------------------------------------
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IF (L(1,2) .EQ. 12) GO TO 340
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IF (L(1,3) .EQ. 12) GO TO 360
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C-----------------------------------------------------------------------
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C It may be orthorhombic
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C-----------------------------------------------------------------------
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200 CONTINUE
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C-----------------------------------------------------------------------
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C It is orthorhombic
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C-----------------------------------------------------------------------
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LAUENO = 3
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C-----------------------------------------------------------------------
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C Set up counts of the various types of mirrors.
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C-----------------------------------------------------------------------
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IM = 0
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IR = 0
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IA = 0
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IB = 0
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IC = 0
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ID = 0
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I21 = 0
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C-----------------------------------------------------------------------
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C Do we have a 2-axis along a
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C-----------------------------------------------------------------------
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IF (L(1,2) .NE. 13) GO TO 210
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C-----------------------------------------------------------------------
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C Yes, is it a 21?
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C-----------------------------------------------------------------------
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IF (L(2,2) .NE. 12) GO TO 220
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D(1,2) = 0.5
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D(1,3) = 0.5
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I21 = 4
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GO TO 220
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210 CONTINUE
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IR = 1
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IF (L(1,2) .EQ. 9) IM = 4
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IF (L(1,2) .EQ. 3) IB = 1
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IF (L(1,2) .EQ. 2) IC = 1
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IF (L(1,2) .EQ. 11) ID = 1
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IF (L(1,3) .EQ. 4 .OR. L(1,3) .EQ. 10) D(1,1) = 0.5
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IF (L(1,4) .EQ. 4 .OR. L(1,4) .EQ. 10) D(1,1) = D(1,1) + 0.5
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220 CONTINUE
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C-----------------------------------------------------------------------
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C Do we have a 2-axis along b
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C-----------------------------------------------------------------------
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IF (L(1,3) .NE. 13) GO TO 230
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C-----------------------------------------------------------------------
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C Yes, is it a 21?
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C-----------------------------------------------------------------------
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IF (L(2,3) .NE. 12) GO TO 240
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D(2,1) = 0.5
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D(2,3) = 0.5
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I21 = I21 + 2
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GO TO 240
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230 CONTINUE
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IR = IR + 1
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IF (L(1,3) .EQ. 9) IM = IM + 2
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IF (L(1,3) .EQ. 4) IA = 1
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IF (L(1,3) .EQ. 2) IC = IC + 1
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IF (L(1,3) .EQ. 11) ID = ID + 1
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IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 10) D(2,2) = 0.5
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IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(2,2) = D(2,2) + 0.5
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240 CONTINUE
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C-----------------------------------------------------------------------
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C Do we have a 2-axis along c
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C-----------------------------------------------------------------------
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IF (L(1,4) .NE. 13) GO TO 250
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C-----------------------------------------------------------------------
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C Yes, is it a 21?
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C-----------------------------------------------------------------------
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IF (L(2,4) .NE. 12) GO TO 260
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D(3,1) = 0.5
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D(3,2) = 0.5
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I21 = I21 + 1
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GO TO 260
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250 CONTINUE
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IR = IR + 1
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IF (L(1,4) .EQ. 9) IM = IM + 1
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IF (L(1,4) .EQ. 4) IA = IA + 1
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IF (L(1,4) .EQ. 3) IB = IB + 1
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IF (L(1,4) .EQ. 11) ID = ID + 1
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IF (L(1,2) .EQ. 2 .OR. L(1,2) .EQ. 10) D(3,3) = 0.5
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IF (L(1,3) .EQ. 2 .OR. L(1,3) .EQ. 10) D(3,3) = D(3,3) + 0.5
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260 CONTINUE
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C-----------------------------------------------------------------------
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C If there are 3 mirrors check for centering, Which may alter the
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C origin location
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C-----------------------------------------------------------------------
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IF (IR .EQ. 3) GO TO 300
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C-----------------------------------------------------------------------
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C Less than 3 mirrors. Set up the 2-axes locations
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C-----------------------------------------------------------------------
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IF (I21 .EQ. 4 .OR. I21 .EQ. 5 .OR. I21 .EQ. 7) D(1,2) = 0.0
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IF (I21 .EQ. 6 .OR. I21 .EQ. 7) D(1,3) = 0.0
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IF (I21 .EQ. 3) D(2,1) = 0.0
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IF (I21 .EQ. 2 .OR. I21 .EQ. 6 .OR. I21 .EQ. 7) D(2,3) = 0.0
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IF (I21 .EQ. 1 .OR. I21 .EQ. 3 .OR. I21 .EQ. 7) D(3,1) = 0.0
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IF (I21 .EQ. 5) D(3,2) = 0.0
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IF (IM .LE. 0) GO TO 620
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IF (IM .EQ. 1 .AND. (I21 .EQ. 4 .OR. I21 .EQ. 2)) GO TO 270
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IF (IM .EQ. 2 .AND. (I21 .EQ. 4 .OR. I21 .EQ. 1)) GO TO 280
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IF (IM .EQ. 4 .AND. (I21 .EQ. 2 .OR. I21 .EQ. 1)) GO TO 290
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GO TO 620
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270 CONTINUE
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IF (D(3,3) .EQ. 0.0) GO TO 620
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D(3,3) = 0.0
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D(3,2) = D(3,2) + 0.5
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GO TO 620
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280 CONTINUE
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IF (D(2,2) .EQ. 0.0) GO TO 620
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D(2,2) = 0.0
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D(2,1) = D(2,1) + 0.5
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GO TO 620
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290 CONTINUE
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IF (D(1,1) .EQ. 0.0) GO TO 620
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D(1,1) = 0.0
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D(1,3) = D(1,3) + 0.5
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GO TO 620
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300 CONTINUE
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C-----------------------------------------------------------------------
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C 3 mirrors present. Is the lattice centered?
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C-----------------------------------------------------------------------
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IF (LCENT .EQ. 1) GO TO 620
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C-----------------------------------------------------------------------
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C Yes. Is it A-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .EQ. 2) GO TO 310
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C-----------------------------------------------------------------------
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C No. Is it B-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .EQ. 3) GO TO 320
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C-----------------------------------------------------------------------
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C No. Is it C-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .EQ. 4) GO TO 330
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C-----------------------------------------------------------------------
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C No. Is it I-centered?
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C-----------------------------------------------------------------------
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IF (LCENT .NE. 5) GO TO 620
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C-----------------------------------------------------------------------
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C Yes. If only 1 glide plane, shift the mirrors by I
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C-----------------------------------------------------------------------
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IF (IA + IB + IC .NE. 1) GO TO 620
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D(1,1) = D(1,1) + 0.5
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D(2,2) = D(2,2) + 0.5
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D(3,3) = D(3,3) + 0.5
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GO TO 620
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310 CONTINUE
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C-----------------------------------------------------------------------
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C An A-centered lattice.
|
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C If only one b or c glide present relocate the mirrors by A
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C-----------------------------------------------------------------------
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IF (IB + IC .NE. 1) GO TO 620
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IF (IA .EQ. 2) GO TO 620
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D(2,2) = D(2,2) + 0.5
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D(3,3) = D(3,3) + 0.5
|
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GO TO 620
|
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320 CONTINUE
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C-----------------------------------------------------------------------
|
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C A B-centered lattice
|
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C-----------------------------------------------------------------------
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IF (IA + IC .NE. 1) GO TO 620
|
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IF (IB .EQ. 2) GO TO 620
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D(1,1) = D(1,1) + 0.5
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D(3,3) = D(3,3) + 0.5
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GO TO 620
|
||
330 CONTINUE
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C-----------------------------------------------------------------------
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C A C-centered lattice
|
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C-----------------------------------------------------------------------
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IF (IA + IB .NE. 1) GO TO 620
|
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IF (IC .EQ. 2) GO TO 620
|
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D(1,1) = D(1,1) + 0.5
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D(2,2) = D(2,2) + 0.5
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GO TO 620
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340 IF (L(1,3) .EQ. 12) GO TO 370
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C-----------------------------------------------------------------------
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C It is not c-axis unique monoclinic
|
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C-----------------------------------------------------------------------
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IF (L(1,4) .NE. 12) GO TO 200
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IM = 3
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350 CONTINUE
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C-----------------------------------------------------------------------
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C It is b-axis unique monoclinic. (full symbol used)
|
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C-----------------------------------------------------------------------
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LAUENO = 2
|
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NAXIS = 2
|
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IA = 4
|
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IC = 2
|
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NA = 1
|
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NB = 2
|
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NC = 3
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GO TO 380
|
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360 IF (L(1,4) .NE. 12) GO TO 200
|
||
C-----------------------------------------------------------------------
|
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C It is a-axis unique monoclinic
|
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C-----------------------------------------------------------------------
|
||
LAUENO = 2
|
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NAXIS = 1
|
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IA = 3
|
||
IC = 2
|
||
NA = 2
|
||
NB = 1
|
||
NC = 3
|
||
IM = 2
|
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GO TO 380
|
||
370 IF (L(1,4) .EQ. 12) GO TO 170
|
||
C-----------------------------------------------------------------------
|
||
C It is c-axis unique monoclinic
|
||
C-----------------------------------------------------------------------
|
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LAUENO = 2
|
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NAXIS = 3
|
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IA = 4
|
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IC = 3
|
||
NA = 1
|
||
NB = 3
|
||
NC = 2
|
||
IM = 4
|
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380 CONTINUE
|
||
IF (L(2,IM) .EQ. 12) D(NB,NAXIS) = 0.5
|
||
IF (L(3,IM) .EQ. IA .OR. L(3,IM) .EQ. 10) D(NA,NAXIS) = 0.5
|
||
IF (L(3,IM) .EQ. IC .OR. L(3,IM) .EQ. 10) D(NC,NAXIS) = 0.5
|
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IF (L(4,IM) .EQ. IA .OR. L(4,IM) .EQ. 10) D(NA,NAXIS) = 0.5
|
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IF (L(4,IM) .EQ. IC .OR. L(4,IM) .EQ. 10) D(NC,NAXIS) = 0.5
|
||
GO TO 620
|
||
390 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C It is m3m cubic
|
||
C-----------------------------------------------------------------------
|
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LAUENO = 14
|
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C-----------------------------------------------------------------------
|
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C Set the c-axis translation flag if an a-glide normal to c
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,2) .EQ. 3 .OR. L(1,2) .EQ. 4) D(3,3) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C Is a 4n-axis specified
|
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C-----------------------------------------------------------------------
|
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IF (L(1,2) .NE. 15) GO TO 610
|
||
C-----------------------------------------------------------------------
|
||
C Yes. Is it 4bar?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .EQ. 3) GO TO 400
|
||
C-----------------------------------------------------------------------
|
||
C No. Is it a 4?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .LT. 12) GO TO 610
|
||
IF (L(2,2) .GT. 14) GO TO 610
|
||
C-----------------------------------------------------------------------
|
||
C No. Is it a 41?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .EQ. 12) GO TO 410
|
||
C-----------------------------------------------------------------------
|
||
C No. Is it a 42?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .EQ. 13) GO TO 420
|
||
C-----------------------------------------------------------------------
|
||
C No. It must be a 43 (P 43 3 2)
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .EQ. 6) GO TO 430
|
||
D(1,3) = 0.75
|
||
D(2,3) = 0.25
|
||
GO TO 610
|
||
400 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C 4b. Is it 4b 3 m
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 9) GO TO 610
|
||
C-----------------------------------------------------------------------
|
||
C No. Is it 4b 3 d?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 11) GO TO 440
|
||
C-----------------------------------------------------------------------
|
||
C No.
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.5
|
||
D(2,3) = 0.5
|
||
D(3,3) = 0.5
|
||
GO TO 610
|
||
410 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C 41-axis. Is it F 41 3 2?
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .EQ. 6) GO TO 430
|
||
C-----------------------------------------------------------------------
|
||
C No. It is either P 41 3 2 or I 41 3 2
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.25
|
||
D(2,3) = -0.25
|
||
GO TO 610
|
||
420 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C P 42 3 2
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.5
|
||
D(2,3) = 0.5
|
||
GO TO 610
|
||
430 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C F 41 3 2
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.25
|
||
D(2,3) = 0.25
|
||
GO TO 610
|
||
440 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C I 4b 3 d we hope
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .NE. 5) IER = 21
|
||
IF (IER .GT. 0) GO TO 630
|
||
D(1,3) = 0.75
|
||
D(2,3) = 0.25
|
||
D(3,3) = 0.75
|
||
GO TO 610
|
||
450 CONTINUE
|
||
IF (L(1,3) .EQ. 12) GO TO 110
|
||
460 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C It is hexagonal 6/mmm
|
||
C-----------------------------------------------------------------------
|
||
LAUENO = 12
|
||
GO TO 620
|
||
470 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C It is trigonal p3**
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 12) GO TO 600
|
||
IF (L(1,4) .NE. 12) GO TO 460
|
||
C-----------------------------------------------------------------------
|
||
C It is trigonal 3m1
|
||
C-----------------------------------------------------------------------
|
||
LAUENO = 9
|
||
GO TO 620
|
||
480 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C It is tetragonal 4/mmm
|
||
C-----------------------------------------------------------------------
|
||
LAUENO = 5
|
||
C-----------------------------------------------------------------------
|
||
C If there is an n-glide normal to c put any mirror normal to a at 1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(3,2) .EQ. 10 .OR. L(4,2) .EQ. 10) D(1,1) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C If there is an a-glide normal to c, put any mirror normal to (110)
|
||
C at 1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(3,2) .EQ. 4 .OR. L(4,2) .EQ. 4) D(2,2) = 0.25
|
||
C-----------------------------------------------------------------------
|
||
C If there is a 21 along b, move it and place it at x=1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 13 .AND. L(2,3) .EQ. 12) D(1,2) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C If there is a 21 along (110), move it and place it at x=1/4
|
||
C If there is either a b- or n-glide normal to the a-axis
|
||
C shift the mirror by 1/4 along the a-axis
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 3 .OR. L(1,3) .EQ. 10) D(1,1) = D(1,1) + 0.5
|
||
C-----------------------------------------------------------------------
|
||
C If there is either a b- or n-glide normal to (110)
|
||
C shift the mirror by 1/4 along the a-axis
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(2,2) = D(2,2) + 0.25
|
||
C-----------------------------------------------------------------------
|
||
C Set the z location for 2-axes along (110)
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15 .AND. L(2,3) .NE. 12)
|
||
$ D(3,1) = -(L(2,2) - 11)/4.0
|
||
C-----------------------------------------------------------------------
|
||
C Set the z-translation for 21-axes along (110)
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 13 .AND. L(2,4) .NE. 12) GO TO 490
|
||
IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15)
|
||
$ D(3,1) = (L(2,2) - 11)/4.0
|
||
490 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Set the z-translation for 21-axes along b
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 13 .AND. L(2,3) .NE. 12) GO TO 500
|
||
IF (L(2,2) .GT. 11 .AND. L(2,2) .LT. 15)
|
||
$ D(3,2) = (L(2,2) - 11)/4.0
|
||
500 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Place the d in F 4* d * at y=7/8
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) + L(3,2) .EQ. 11 .AND. LCENT .EQ. 6) D(2,1) = 0.75
|
||
C-----------------------------------------------------------------------
|
||
C Set position of m in F 4** * * at x=1/8 if there is a c along (110)
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 2 .AND. LCENT .EQ. 6) D(1,1) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C Is this a 4bar?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .EQ. 3) GO TO 560
|
||
C-----------------------------------------------------------------------
|
||
C Is the lattice primitive?
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .GT. 1) GO TO 530
|
||
C-----------------------------------------------------------------------
|
||
C Yes. Do we have a n-glide normal to c?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(3,2) .EQ. 10 .OR. L(4,2) .EQ. 10) GO TO 520
|
||
C-----------------------------------------------------------------------
|
||
C No. Do we have a 21 along b?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 13 .AND. L(2,3) .EQ. 12) GO TO 510
|
||
C-----------------------------------------------------------------------
|
||
C No. Do we have a n-glide normal to a?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .NE. 10) GO TO 620
|
||
IF (L(2,2) .LE. 0) GO TO 620
|
||
IF (L(2,2) .GT. 15) GO TO 620
|
||
510 CONTINUE
|
||
D(1,3) = 0.5
|
||
D(2,3) = 0.5
|
||
GO TO 620
|
||
520 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C P 4n/n * *
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.5
|
||
GO TO 620
|
||
530 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Is the lattice I or F-centered?
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .LT. 5) GO TO 550
|
||
C-----------------------------------------------------------------------
|
||
C Yes. If there is a c along (110) place the d at y=1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 2) D(2,1) = D(2,1) + 0.5
|
||
C-----------------------------------------------------------------------
|
||
C Is this I 41/a * * or F 41/d * * ?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(4,2) .NE. 4 .AND. L(4,2) .NE. 11) GO TO 540
|
||
C-----------------------------------------------------------------------
|
||
C Yes.
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.25
|
||
IF (LCENT .EQ. 5) D(2,3) = 0.75
|
||
GO TO 620
|
||
540 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Is there a 41 present?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(2,2) .NE. 12) GO TO 620
|
||
C-----------------------------------------------------------------------
|
||
C Yes. If F-centered go to 580
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .EQ. 6) GO TO 580
|
||
D(2,3) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C Set the b-axis translation flags for I 41 2 2
|
||
C-----------------------------------------------------------------------
|
||
GO TO 570
|
||
550 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Is the lattice C-centered?
|
||
C-----------------------------------------------------------------------
|
||
IF (LCENT .NE. 4) IER = 23
|
||
IF (IER .GT. 0) GO TO 630
|
||
C-----------------------------------------------------------------------
|
||
C C-centered. An a normal to c
|
||
C-----------------------------------------------------------------------
|
||
IF (L(3,2) .EQ. 4 .OR. L(4,2) .EQ. 4) GO TO 590
|
||
IF (D(1,1) .EQ. 0.0) D(1,1) = 2.0*D(2,2)
|
||
C-----------------------------------------------------------------------
|
||
C Is there a 21 on the diagonal?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 13 .AND. L(2,4) .EQ. 12) GO TO 520
|
||
IF (L(2,2) .LE. 0) GO TO 620
|
||
C-----------------------------------------------------------------------
|
||
C Is there a n-glide normal to (110)?
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .NE. 10) GO TO 620
|
||
IF (L(2,2) .GT. 15) GO TO 620
|
||
D(1,1) = D(1,1) - 2.0*D(2,2)
|
||
GO TO 520
|
||
560 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C Account for translations due to diagonal symmetry operation
|
||
C If F 4b d 2 we want the 2 at z=1/8
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,3) .EQ. 11 .AND. LCENT .EQ. 6) D(3,1) = 0.25
|
||
C-----------------------------------------------------------------------
|
||
C If * 4b * 21 we want the mirror at x=1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 13 .AND. L(2,4) .EQ. 12) D(1,1) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C If there is a c- or a n-glide along (110) set the 2-axis at z=1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 2 .OR. L(1,4) .EQ. 10) D(3,2) = 0.5
|
||
C-----------------------------------------------------------------------
|
||
C If there is a b- or a n-glide along (110) set the 2 at x=1/4
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(1,2) = 0.5
|
||
IF (L(1,4) .NE. 11) GO TO 620
|
||
570 CONTINUE
|
||
IF (LCENT .EQ. 5) D(1,2) = 0.5
|
||
D(3,2) = 0.75
|
||
GO TO 620
|
||
580 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C F 41 * *
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.25
|
||
D(2,3) = 0.75
|
||
GO TO 620
|
||
590 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C C 4*/a * *
|
||
C-----------------------------------------------------------------------
|
||
D(1,3) = 0.25
|
||
D(2,3) = 0.25
|
||
IF (L(1,4) .EQ. 3 .OR. L(1,4) .EQ. 10) D(1,1) = 0.5
|
||
GO TO 620
|
||
600 CONTINUE
|
||
C-----------------------------------------------------------------------
|
||
C It is trigonal 31*
|
||
C-----------------------------------------------------------------------
|
||
IF (L(1,4) .EQ. 12) GO TO 130
|
||
C-----------------------------------------------------------------------
|
||
C It is trigonal 31m
|
||
C-----------------------------------------------------------------------
|
||
LAUENO = 10
|
||
GO TO 620
|
||
610 CONTINUE
|
||
I209 = 1
|
||
620 CONTINUE
|
||
RETURN
|
||
630 CONTINUE
|
||
IF (IER .EQ. 0) IER = 5
|
||
RETURN
|
||
END
|
||
|