| 1 | SUBROUTINE SGROUPNP(SPG,LAUENO,NAXIS,NCENT,LCENT,NSYM,NPOL,JRT, |
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| 2 | 1 CEN,NCV,RT,IER) |
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| 3 | |
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| 4 | !Purpose: S.R. which generates a space group from the symbol - no printing |
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| 5 | |
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| 6 | INCLUDE '../INCLDS/COPYRIGT.FOR' |
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| 7 | |
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| 8 | ! This program was developed for |
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| 9 | ! The Division of Chemistry |
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| 10 | ! of |
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| 11 | ! The National Research Council of Canada |
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| 12 | ! by |
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| 13 | ! Allen C. Larson, 14 Cerrado Loop, Santa Fe, NM 87505, USA |
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| 14 | ! |
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| 15 | ! |
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| 16 | ! This SR interprets the space group symbol |
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| 17 | ! Data in the calling sequence are |
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| 18 | ! SPG Input 20 Characters containing the space group symbol |
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| 19 | ! LAUENO Output The Laue Group no. where |
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| 20 | ! 1=1BAR, 2=2/M, 3=MMM, 4=4/M, 5=4/MM, 6=R3R, 7=R3MR, |
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| 21 | ! 8=3, 9=3M1, 10=31M, 11=6/M, 12=6/MMM, 13=M3 AND 14=M3M |
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| 22 | ! NAXIS Output Unique axis in monoclinic space groups |
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| 23 | ! = 4 on error exits; = -1 for rhombahedral in hexagonal setting |
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| 24 | ! NCENT Output 1Bar flag (0/1) for (acentric/centric) |
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| 25 | ! LCENT Output Lattice centering no. |
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| 26 | ! 1=P, 2=A, 3=B, 4=C, 5=I, 6=F AND 7=R |
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| 27 | ! NSYM Output The no. of matrices generated |
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| 28 | ! NPOL Output The polar axis flag |
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| 29 | ! 1=x, 2=y, 3=x y, 4=z, 5=x z, 6=y z, 7=xyz, 8=111 |
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| 30 | ! JRT Output The NSYM (3,5,NSYM) matrices |
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| 31 | ! CEN Output The lattice centering vectors |
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| 32 | ! NCV Output The no. of lattice centering vectors |
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| 33 | ! RT Scratch array of 500 words needed by sgroup |
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| 34 | ! IER Error flag no. |
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| 35 | |
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| 36 | INTEGER*4 JRT(3,5,24) !Output matrices, with flags |
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| 37 | CHARACTER*20 SPG !Input stribg to be parced |
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| 38 | REAL*4 CEN(3,4) !Lattice centering vectors |
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| 39 | REAL*4 RT(5,4,25) !Raw trial matrices with some flags |
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| 40 | REAL*4 D(3,3) !Origin definition data |
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| 41 | CHARACTER*33 CHR !List of characters which will be recognized |
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| 42 | INTEGER*4 LCEN(7) !Latice centering flags |
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| 43 | INTEGER*4 L(4,4) !First parcing output, Characters converted to numbers |
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| 44 | |
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| 45 | ! C B A P F I R |
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| 46 | DATA LCEN/4,3,2,1,6,5,7/ |
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| 47 | |
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| 48 | ! 111111111122222222223333 |
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| 49 | ! 123456789012345678901234567890123 |
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| 50 | DATA CHR/' CBAPFIRMND123456-/H.cbapfirmndh '/ |
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| 51 | CHR(33:33) = CHAR(9) !Set to "tab" |
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| 52 | |
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| 53 | IM = 0 |
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| 54 | DO I=1,20 |
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| 55 | IF ( SPG(I:I).EQ.CHAR(9) ) SPG(I:I) = ' ' !Remove tabs; set to ' ' |
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| 56 | IF ( SPG(I:I).NE.' ' ) IM = I |
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| 57 | END DO |
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| 58 | I = 1 |
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| 59 | DO WHILE ( I.LE.IM ) !Squeeze out extra spaces |
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| 60 | IF ( I.LT.20 .AND. SPG(I:I+1).EQ.' ' ) THEN |
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| 61 | DO J=I+1,IM |
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| 62 | SPG(J:J) = SPG(J+1:J+1) |
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| 63 | END DO |
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| 64 | IM = IM-1 |
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| 65 | ELSE |
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| 66 | I = I+1 |
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| 67 | END IF |
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| 68 | END DO |
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| 69 | DO I=1,4 !Clear the L-array |
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| 70 | DO J=1,4 |
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| 71 | L(I,J) = 0 |
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| 72 | END DO |
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| 73 | END DO |
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| 74 | K = 1 !The number of operator fields |
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| 75 | M = 0 !The number of elements in a single field |
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| 76 | IER = 0 !General error flag |
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| 77 | NCENT = 0 !Set the centric/acentric flag to acentric |
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| 78 | LAUENO = 0 !Laue Group number |
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| 79 | NAXIS = 0 !Unique axis |
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| 80 | IERX = 0 !Error flag of type 2 |
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| 81 | N = 0 !Matrix count |
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| 82 | J = 1 |
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| 83 | DO WHILE ( IER.EQ.0 .AND. J.LE.20 .AND. K.LE.4 ) !Break the space group symbol into the 4 fields |
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| 84 | I = 1 !Code as numerical values for manipulation |
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| 85 | DO WHILE ( I.LE.33 .AND. SPG(J:J).NE.CHR(I:I) ) !Search for this character among the legal chars |
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| 86 | I = I+1 |
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| 87 | END DO |
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| 88 | IF ( I.LE.33 ) THEN !If character was a legal one |
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| 89 | IF ( I.EQ.32 ) THEN |
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| 90 | I = 20 !Convert h to H |
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| 91 | ELSE IF ( I.GT.21 .AND. I.LT.33 ) THEN |
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| 92 | I = I-20 !Lower case letters are to be treated as u.c. |
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| 93 | END IF |
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| 94 | IF ( I.GT.1 .AND. I.LT.33 ) THEN !We ignore extra spaces |
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| 95 | M = M+1 |
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| 96 | L(M,K) = I |
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| 97 | IF ( I.LT.12 .OR. M.GE.4 ) M = 0 |
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| 98 | IF ( M.EQ.0 ) K=K+1 |
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| 99 | ELSE |
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| 100 | IF ( M.GT.0 ) THEN |
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| 101 | M = 0 |
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| 102 | K = K+1 |
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| 103 | END IF |
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| 104 | END IF |
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| 105 | ELSE |
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| 106 | IER = 29 |
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| 107 | END IF |
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| 108 | J = J+1 !Count the input characters |
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| 109 | END DO |
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| 110 | IF ( IER.EQ.0 ) THEN |
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| 111 | K = K-1 |
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| 112 | IF ( K.LE.1 ) THEN |
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| 113 | IER = 1 !If only 1 field was found. There is an error. |
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| 114 | END IF |
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| 115 | |
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| 116 | IF ( IER.EQ.0 ) THEN |
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| 117 | IF ( L(1,1).GT.8 ) THEN |
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| 118 | IER = 2 !If the first character was not a P, A, B, C, |
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| 119 | END IF |
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| 120 | |
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| 121 | IF ( IER.EQ.0 ) THEN |
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| 122 | J = 1 |
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| 123 | DO WHILE ( J.LT.4 .AND. IER.EQ.0 ) |
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| 124 | J = J+1 |
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| 125 | IF ( L(1,J).EQ.18 ) CALL SGLPAK(L(1,J),IER) !Convert the -N notation to the Nb(ar) notation |
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| 126 | END DO |
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| 127 | END IF |
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| 128 | END IF |
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| 129 | END IF |
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| 130 | IF ( IER.GT.0 ) GO TO 500 |
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| 131 | |
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| 132 | DO I=1,3 |
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| 133 | DO J=1,3 |
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| 134 | D(I,J) = 0.0 !Clear the origin definition translation flags |
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| 135 | END DO |
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| 136 | END DO |
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| 137 | |
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| 138 | N = 2 !Set the matrix count N to 2 |
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| 139 | I209 = 0 !Clear the body diagonal 3-axis flag |
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| 140 | LCENT = L(1,1)-1 !Set the lattice centering flag. |
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| 141 | LCENT = LCEN(LCENT) ! 1=P, 2=A, 3=B, 4=C, 5=I, 6=F, 7=R |
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| 142 | IF ( LCENT.NE.7 ) THEN |
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| 143 | CALL SGLATC(K,L,D,LCENT,LAUENO,NAXIS,IER,I209,ID) !Call a S.R. to determine LAUENO and some |
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| 144 | IF ( IER.GT.0 ) GO TO 500 ! preliminary data |
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| 145 | ELSE |
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| 146 | IF ( L(1,2).NE.14 ) THEN !Rhombohedral lattice. |
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| 147 | IER = 3 !Make sure that there is a 3-axis. |
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| 148 | GO TO 500 |
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| 149 | ELSE |
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| 150 | IF ( L(1,K).NE.8 ) THEN |
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| 151 | IF ( L(1,K).EQ.20 ) K=K-1 !Hexagonal axes. R centering. Set LAUENO to 8 or 9 |
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| 152 | LAUENO = K+6 |
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| 153 | ELSE !Rhombohedral axes. |
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| 154 | LCENT = 1 !Delete R centering. Set LAUENO to 6 or 7 |
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| 155 | K = K-1 |
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| 156 | LAUENO = K+4 |
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| 157 | I209 = 1 |
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| 158 | END IF |
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| 159 | END IF |
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| 160 | END IF |
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| 161 | CALL SGLCEN(LCENT,CEN,NCV) !Establish the list of lattice centering vectors |
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| 162 | |
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| 163 | IOP = 0 !Set the matrix generator flag to 0 |
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| 164 | CALL SGRMAT(IOP,RT,1,1.,0.,0.,0.,1.,0.,0.,0.,1.) !Generate the Idenity operator |
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| 165 | |
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| 166 | IF ( I209.GT.0 ) THEN |
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| 167 | CALL SGRMAT(IOP,RT,2,0.,0.,1.,1.,0.,0.,0.,1.,0.) !Cubic or rhombohedral cell. Generate z,x,y |
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| 168 | CALL SGRMAT(IOP,RT,3,0.,1.,0.,0.,0.,1.,1.,0.,0.) ! and y,z,x |
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| 169 | N = 4 |
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| 170 | END IF |
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| 171 | |
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| 172 | DO MF=2,K !Old 3000 loop !Decode the last 3 fields of the symbol |
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| 173 | IF ( L(1,MF).EQ.0 ) THEN |
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| 174 | IER = 6 |
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| 175 | GO TO 500 |
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| 176 | END IF |
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| 177 | IFLD = 1 |
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| 178 | DO WHILE ( IFLD.LT.4 .AND. L(IFLD,MF).GT.0 ) |
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| 179 | IF ( IFLD.GT.1 ) THEN |
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| 180 | DO WHILE ( IFLD.LE.3 .AND. L(IFLD,MF).NE.19 ) |
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| 181 | IF ( L(IFLD,MF).EQ.0 ) THEN |
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| 182 | IFLD = 4 |
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| 183 | ELSE |
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| 184 | IF ( L(IFLD,MF).LT.12 ) IER=16 |
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| 185 | IF ( IER.GT.0 ) GO TO 500 |
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| 186 | IFLD = IFLD+1 |
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| 187 | END IF |
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| 188 | END DO |
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| 189 | IFLD = IFLD+1 |
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| 190 | IF ( IFLD.LT.5 .AND. L(IFLD,MF).LE.1 ) IER=17 |
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| 191 | IF ( IER.GT.0 ) GO TO 500 |
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| 192 | END IF |
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| 193 | IF ( IFLD.LT.5 ) THEN |
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| 194 | I = ABS(L(IFLD,MF)-5) |
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| 195 | IF ( I.LE.0 .OR. I.GT.15 ) THEN |
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| 196 | IER = 7 |
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| 197 | GO TO 500 |
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| 198 | END IF |
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| 199 | NDELT = 1 |
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| 200 | NXI = N !Set first matrix pointer |
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| 201 | IF ( I.LE.5 ) THEN !Character was A, B, C, M or N |
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| 202 | IF ( MF.EQ.2 .AND. LAUENO.LE.3 ) THEN |
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| 203 | IF ( K.EQ.2 ) THEN !Monoclinic B-axis unique |
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| 204 | IF ( I.EQ.2 ) IER=9 |
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| 205 | IF ( IER.GT.0 ) GO TO 500 |
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| 206 | IOP = 32+2 |
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| 207 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,-1.,0.,0.,0.,1.) !A B-axis mirror |
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| 208 | RT(2,4,N) = D(2,2) |
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| 209 | IF ( I.EQ.1 .OR. I.EQ.5 ) RT(1,4,N) = 0.5 |
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| 210 | IF ( I.EQ.3 .OR. I.EQ.5 ) RT(3,4,N) = 0.5 |
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| 211 | ELSE |
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| 212 | IF ( I.EQ.1 ) IER=8 |
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| 213 | IF ( IER.GT.0 ) GO TO 500 |
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| 214 | IOP = 32+4 |
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| 215 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,1.,0.,0.,0.,1.) !An A-axis mirror |
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| 216 | RT(1,4,N) = D(1,1) |
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| 217 | IF ( I.EQ.2 .OR. I.EQ.5 ) RT(2,4,N)=0.5 |
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| 218 | IF ( I.EQ.3 .OR. I.EQ.5 ) RT(3,4,N)=0.5 |
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| 219 | END IF |
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| 220 | ELSE IF ( MF.EQ.3 .AND. LAUENO.NE.7 ) THEN !Third field and not a Rombohedral lattice |
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| 221 | IF ( L(1,2).EQ.14 .OR. L(1,2).EQ.17 ) THEN |
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| 222 | IOP = 32+4 |
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| 223 | CALL SGRMAT(IOP,RT,N,-1.,1.,0.,0.,1.,0.,0.,0.,1.) !Mirror normal to [100] in hex cell |
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| 224 | IF ( I.EQ.3 ) RT(3,4,N)=0.5 |
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| 225 | ELSE |
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| 226 | IF ( L(1,2).EQ.15 ) THEN !It is not trigonal or hexagonal |
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| 227 | IF ( I.EQ.1 ) IER=8 |
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| 228 | IF ( IER.GT.0 ) GO TO 500 |
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| 229 | IOP = 32+4 |
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| 230 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,1.,0.,0.,0.,1.) !An A-axis mirror |
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| 231 | RT(1,4,N) = D(1,1) |
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| 232 | IF ( I.EQ.2 .OR. I.EQ.5 ) RT(2,4,N)=0.5 |
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| 233 | IF ( I.EQ.3 .OR. I.EQ.5 ) RT(3,4,N)=0.5 |
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| 234 | ELSE |
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| 235 | IF ( I.EQ.2 ) IER=9 |
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| 236 | IF ( IER.GT.0 ) GO TO 500 |
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| 237 | IOP = 32+2 |
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| 238 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,-1.,0.,0.,0.,1.) !A B-axis mirror |
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| 239 | RT(2,4,N) = D(2,2) |
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| 240 | IF ( I.EQ.1 .OR. I.EQ.5 ) RT(1,4,N) = 0.5 |
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| 241 | IF ( I.EQ.3 .OR. I.EQ.5 ) RT(3,4,N) = 0.5 |
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| 242 | END IF |
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| 243 | END IF |
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| 244 | ELSE IF ( MF.EQ.4 .OR. LAUENO.GT.3 ) THEN |
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| 245 | IF ( (MF.EQ.4 .OR. LAUENO.EQ.7) .AND. |
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| 246 | 1 (L(1,3).EQ.14 .OR. L(1,2).EQ.15 .OR. |
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| 247 | 1 L(1,2).EQ.14 .OR. L(1,2).EQ.17) ) THEN !It is not cubic or tetragonal |
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| 248 | IOP = 16+8 !Set the op flag to 24 |
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| 249 | CALL SGRMAT(IOP,RT,N,0.,1.,0.,1.,0.,0.,0.,0.,1.) !A diagonal mirrror normal to [-110] |
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| 250 | RT(1,4,N) = D(2,2) |
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| 251 | RT(2,4,N) = -D(2,2) |
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| 252 | IF ( I.EQ.3 .OR. I.EQ.5 ) RT(3,4,N) = 0.5 |
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| 253 | IF ( (LAUENO.EQ.7 .AND. I.EQ.3) .OR. |
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| 254 | 1 (I.LT.3 .OR. I.GT.4) ) THEN |
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| 255 | IF ( LCENT.EQ.6 .OR. LCENT.EQ.4 ) THEN |
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| 256 | RT(1,4,N) = 0.25+RT(1,4,N) !Either F or C-centered tetragonal. |
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| 257 | RT(2,4,N) = 0.25+RT(2,4,N) ! Glides are 1/4,1/4 |
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| 258 | ELSE |
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| 259 | RT(1,4,N) = 0.5+RT(1,4,N) |
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| 260 | RT(2,4,N) = 0.5+RT(2,4,N) |
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| 261 | END IF |
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| 262 | END IF |
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| 263 | ELSE |
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| 264 | IF ( I.EQ.3 ) IER=10 |
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| 265 | IF ( IER.GT.0 ) GO TO 500 |
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| 266 | IF ( LAUENO.GT.12 ) THEN |
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| 267 | IOP = 32+4 |
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| 268 | ELSE |
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| 269 | IOP = 1 |
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| 270 | END IF |
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| 271 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,1.,0.,0.,0.,-1.) !A C-axis mirror |
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| 272 | RT(3,4,N) = D(3,3) |
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| 273 | IF ( I.EQ.1 .OR. I.EQ.5 ) RT(1,4,N) = 0.5 |
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| 274 | IF ( I.EQ.2 .OR. I.EQ.5 ) RT(2,4,N) = 0.5 |
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| 275 | IF ( MF.EQ.2 .AND. L(1,2).EQ.17 .AND. L(2,2).EQ.14 ) |
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| 276 | 1 RT(3,4,N)=0.5 !If this a 63-axis the mirror is at 1/4 |
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| 277 | END IF |
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| 278 | END IF |
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| 279 | ELSE IF ( I.EQ.6 ) THEN !d glide type mirror |
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| 280 | IF ( LCENT.LE.1 ) IER=11 |
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| 281 | IF ( IER.GT.0 ) GO TO 500 |
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| 282 | ICV = 2 |
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| 283 | IF ( MF.EQ.2 .AND. LAUENO.LE.3 ) THEN |
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| 284 | IF ( K.EQ.2 ) THEN |
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| 285 | IF ( NCV.EQ.4 ) ICV=3 |
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| 286 | IOP = 32+2 |
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| 287 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,-1.,0.,0.,0.,1.) |
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| 288 | RT(1,4,N) = CEN(1,ICV)/2.0 |
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| 289 | ! IF ( LAUENO.EQ.5 ) RT(2,4,N) = D(2,1) |
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| 290 | RT(3,4,N) = CEN(3,ICV)/2.0 |
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| 291 | ELSE |
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| 292 | IOP = 32+4 |
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| 293 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,1.,0.,0.,0.,1.) |
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| 294 | IF ( ID.EQ.2 ) RT(1,4,N)=0.25 |
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| 295 | RT(2,4,N) = CEN(2,ICV)/2.0 |
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| 296 | RT(3,4,N) = CEN(3,ICV)/2.0 |
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| 297 | END IF |
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| 298 | ELSE IF ( MF.EQ.3 ) THEN |
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| 299 | IF ( NCV.EQ.4 ) ICV=3 |
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| 300 | IOP = 32+2 |
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| 301 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,-1.,0.,0.,0.,1.) |
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| 302 | RT(1,4,N) = CEN(1,ICV)/2.0 |
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| 303 | IF ( ID.EQ.2 ) RT(2,4,N)=0.25 |
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| 304 | IF ( LAUENO.EQ.5 ) RT(2,4,N) = D(2,1) |
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| 305 | RT(3,4,N) = CEN(3,ICV)/2.0 |
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| 306 | ELSE IF ( MF.EQ.4 .OR. LAUENO.GT.3 ) THEN |
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| 307 | IF ( MF.EQ.4 .AND. (L(1,2).EQ.15 .OR. L(1,3).EQ.14) ) |
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| 308 | 1 THEN |
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| 309 | IOP = 16+8 !Set the op flag to 24 |
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| 310 | CALL SGRMAT(IOP,RT,N,0.,1.,0.,1.,0.,0.,0.,0.,1.) !Cubic or tetragonal. D-glide along diagonal |
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| 311 | IF ( L(1,3).EQ.13 ) THEN |
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| 312 | RT(1,4,N) = 0.0 |
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| 313 | RT(2,4,N) = 0.5 |
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| 314 | ELSE |
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| 315 | RT(1,4,N) = 0.25 |
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| 316 | RT(2,4,N) = 0.25 |
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| 317 | END IF |
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| 318 | RT(3,4,N) = 0.25 |
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| 319 | ELSE |
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| 320 | IF ( NCV.EQ.4 ) ICV=4 |
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| 321 | IF ( LAUENO.GT.12 ) THEN |
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| 322 | IOP = 32+4 |
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| 323 | ELSE |
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| 324 | IOP = 1 |
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| 325 | END IF |
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| 326 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,1.,0.,0.,0.,-1.) |
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| 327 | RT(1,4,N) = CEN(1,ICV)/2.0 |
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| 328 | RT(2,4,N) = CEN(2,ICV)/2.0 |
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| 329 | IF ( ID.EQ.2 ) RT(3,4,N)=0.25 |
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| 330 | END IF |
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| 331 | END IF |
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| 332 | ELSE IF ( I.EQ.7 ) THEN ! 1-fold axis |
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| 333 | NDELT = 0 |
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| 334 | IF ( L(2,MF).EQ.18 ) THEN |
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| 335 | NCENT = 1 !We have a center of symmetry |
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| 336 | IFLD = IFLD+1 |
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| 337 | END IF |
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| 338 | ELSE IF ( I.EQ.8 ) THEN !2 fold rotation axis |
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| 339 | IF ( L(2,MF).EQ.18 ) IER=19 !We will not allow a -2 axis. |
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| 340 | IF ( IER.GT.0 ) GO TO 500 |
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| 341 | IF ( MF.EQ.2 ) THEN !First rotation operator |
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| 342 | IF ( K.EQ.2 ) THEN |
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| 343 | IOP = 6 |
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| 344 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,1.,0.,0.,0.,-1.) !Rotation about the B-axis |
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| 345 | RT(1,4,N) = D(1,2) |
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| 346 | RT(3,4,N) = D(3,2) |
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| 347 | IF ( L(2,MF).EQ.12 ) RT(2,4,N)=0.5 |
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| 348 | ELSE |
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| 349 | IOP = 32+3 |
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| 350 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,0.,-1.,0.,0.,0.,-1.) !Rotation about the A-axis. |
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| 351 | RT(2,4,N) = D(2,1) |
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| 352 | RT(3,4,N) = D(3,1) |
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| 353 | IF ( IABS(L(2,MF)-13).EQ.1 ) RT(1,4,N) = 0.5 |
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| 354 | END IF |
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| 355 | ELSE IF ( MF.EQ.3 ) THEN !Second rotation operator |
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| 356 | IF ( LAUENO.EQ.7 ) THEN |
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| 357 | IOP = 16+1 |
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| 358 | CALL SGRMAT(IOP,RT,N,0.,-1.,0.,-1.,0.,0.,0.,0.,-1.) !2-axis along [1-10] |
|---|
| 359 | ELSE IF ( L(1,2).EQ.17 .AND. L(1,4).NE.12 ) THEN |
|---|
| 360 | IOP = 32+3 |
|---|
| 361 | CALL SGRMAT(IOP,RT,N,1.,-1.,0.,0.,-1.,0.,0.,0.,-1.) !2-axis along [100] used for the P 6n22 groups |
|---|
| 362 | ELSE IF ( L(1,2).EQ.14 ) THEN |
|---|
| 363 | IOP = 16+1 !op flag will be 9 |
|---|
| 364 | CALL SGRMAT(IOP,RT,N,0.,1.,0.,1.,0.,0.,0.,0.,-1.) !2-axis along [110] trig |
|---|
| 365 | RT(1,4,N) = D(2,1) ! Also used for the P 3n21 groups |
|---|
| 366 | IF ( L(2,MF).EQ.12 ) RT(1,4,N)=RT(1,4,N)+0.5 |
|---|
| 367 | RT(2,4,N) = -D(2,1) |
|---|
| 368 | RT(3,4,N) = D(3,1) |
|---|
| 369 | ELSE !It is not a hexagonal or trigonal space group |
|---|
| 370 | IOP = 32+5 |
|---|
| 371 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,1.,0.,0.,0.,-1.) !Rotation about the B-axis |
|---|
| 372 | IF ( L(1,2).EQ.9 .AND. L(1,4).EQ.10 ) THEN |
|---|
| 373 | RT(1,4,N) = 0.5 |
|---|
| 374 | ELSE |
|---|
| 375 | RT(1,4,N) = D(1,2) |
|---|
| 376 | END IF |
|---|
| 377 | RT(3,4,N) = D(3,2) |
|---|
| 378 | IF ( L(2,MF).EQ.12 ) RT(2,4,N)=0.5 |
|---|
| 379 | END IF |
|---|
| 380 | ELSE IF ( MF.EQ.4 ) THEN |
|---|
| 381 | IF ( L(1,2).GE.14 .OR. L(1,3).EQ.14 ) THEN |
|---|
| 382 | IF ( L(1,2).EQ.15 ) THEN |
|---|
| 383 | IOP = 32+5 !op flag should be 37 |
|---|
| 384 | CALL SGRMAT(IOP,RT,N,0.,1.,0.,1.,0.,0.,0.,0.,-1.) !2-axis along [110] tetrag |
|---|
| 385 | RT(1,4,N) = D(2,1) |
|---|
| 386 | IF ( L(2,MF).EQ.12 ) RT(1,4,N)=RT(1,4,N)+0.5 |
|---|
| 387 | RT(2,4,N) = -D(2,1) |
|---|
| 388 | RT(3,4,N) = D(3,1) |
|---|
| 389 | ELSE |
|---|
| 390 | IOP = 16+1 |
|---|
| 391 | CALL SGRMAT(IOP,RT,N,1.,0.,0.,1.,-1.,0.,0.,0.,-1.)!2-axis along [210] |
|---|
| 392 | END IF |
|---|
| 393 | ELSE |
|---|
| 394 | IOP = 6 |
|---|
| 395 | CALL SGRMAT(IOP,RT,N,-1.,0.,0.,0.,-1.,0.,0.,0.,1.) !2-Fold rotation about the C-axis |
|---|
| 396 | RT(1,4,N) = D(1,3) |
|---|
| 397 | RT(2,4,N) = D(2,3) |
|---|
| 398 | IF ( IABS(L(2,MF)-13).EQ.1 ) RT(3,4,N) = 0.5 |
|---|
| 399 | IF ( L(2,MF).EQ.16 ) RT(3,4,N) = 0.5 |
|---|
| 400 | END IF |
|---|
| 401 | END IF |
|---|
| 402 | ELSE IF ( I.EQ.9 ) THEN !3-fold axis |
|---|
| 403 | IF ( MF.EQ.2 .AND. LAUENO.GT.7 ) THEN |
|---|
| 404 | IOP = 0 |
|---|
| 405 | CALL SGRMAT(IOP,RT,N,0.,-1.,0.,1.,-1.,0.,0.,0.,1.) |
|---|
| 406 | IF ( L(2,MF).EQ.12 ) RT(3,4,N)=0.33333333 |
|---|
| 407 | IF ( L(2,MF).EQ.13 ) RT(3,4,N)=0.66666667 |
|---|
| 408 | IF ( L(2,MF).EQ.18 ) THEN |
|---|
| 409 | NCENT = 1 |
|---|
| 410 | IFLD = IFLD+1 |
|---|
| 411 | END IF |
|---|
| 412 | ELSE IF ( MF.EQ.3 .OR. LAUENO.LE.7 ) THEN |
|---|
| 413 | NDELT = 0 |
|---|
| 414 | IF ( L(2,MF).EQ.18 ) THEN |
|---|
| 415 | NCENT=1 |
|---|
| 416 | IFLD = IFLD+1 |
|---|
| 417 | END IF |
|---|
| 418 | ELSE |
|---|
| 419 | IER = 25 |
|---|
| 420 | GO TO 500 |
|---|
| 421 | END IF |
|---|
| 422 | ELSE IF ( I.EQ.10 ) THEN |
|---|
| 423 | IF ( MF.NE.2 ) IER=12 !Four fold axis |
|---|
| 424 | IF ( IER.GT.0 ) GO TO 500 |
|---|
| 425 | IF ( L(2,MF).EQ.18 ) THEN |
|---|
| 426 | IOP = 32+16+1 |
|---|
| 427 | CALL SGRMAT(IOP,RT,N,0.,1.,0.,-1.,0.,0.,0.,0.,-1.) !4-bar axis |
|---|
| 428 | RT(1,4,N) = D(1,3) |
|---|
| 429 | RT(2,4,N) = D(2,3) |
|---|
| 430 | RT(3,4,N) = D(3,3) |
|---|
| 431 | IFLD = IFLD+1 |
|---|
| 432 | ELSE |
|---|
| 433 | IOP = 32+16 |
|---|
| 434 | CALL SGRMAT(IOP,RT,N,0.,-1.,0.,1.,0.,0.,0.,0.,1.) !4-axis |
|---|
| 435 | RT(1,4,N) = D(1,3) |
|---|
| 436 | RT(2,4,N) = D(2,3) |
|---|
| 437 | IF ( L(2,2).EQ.12 ) RT(3,4,N) = 0.25 !41 axis |
|---|
| 438 | IF ( L(2,2).EQ.13 ) RT(3,4,N) = 0.5 !42 axis |
|---|
| 439 | IF ( L(2,2).EQ.14 ) RT(3,4,N) = 0.75 !43 axis |
|---|
| 440 | END IF |
|---|
| 441 | ELSE IF ( I.EQ.12 ) THEN |
|---|
| 442 | IF ( MF.NE.2 ) IER=13 !6-axis |
|---|
| 443 | IF ( IER.GT.0 ) GO TO 500 |
|---|
| 444 | IF ( L(2,MF).EQ.18 ) THEN |
|---|
| 445 | IOP = 32+16+1 |
|---|
| 446 | CALL SGRMAT(IOP,RT,N,-1.,1.,0.,-1.,0.,0.,0.,0.,-1.) !6-bar operation |
|---|
| 447 | IF ( L(1,3).EQ.2 .OR. L(1,4).EQ.2 ) RT(3,4,N)=0.5 |
|---|
| 448 | IFLD = IFLD+1 |
|---|
| 449 | ELSE |
|---|
| 450 | IOP = 32+16 |
|---|
| 451 | CALL SGRMAT(IOP,RT,N,1.,-1.,0.,1.,0.,0.,0.,0.,1.) !6 operation |
|---|
| 452 | IF ( L(2,2).GT.11 .AND. L(2,2).LT.17 ) |
|---|
| 453 | 1 RT(3,4,N)=(L(2,2)-11)/6.0 |
|---|
| 454 | END IF |
|---|
| 455 | END IF |
|---|
| 456 | IF ( NDELT.EQ.1 ) THEN |
|---|
| 457 | RT(1,4,N) = MOD(RT(1,4,N)+7.0,1.0) |
|---|
| 458 | RT(2,4,N) = MOD(RT(2,4,N)+7.0,1.0) |
|---|
| 459 | RT(3,4,N) = MOD(RT(3,4,N)+7.0,1.0) |
|---|
| 460 | RT(5,2,N) = 1728*RT(1,4,N)+144*RT(2,4,N)+12*RT(3,4,N) |
|---|
| 461 | RT(5,2,N) = NINT(RT(5,2,N)) |
|---|
| 462 | M2 = 1 |
|---|
| 463 | IERZ = 0 |
|---|
| 464 | DO WHILE ( M2.LT.N .AND. IERZ.EQ.0 ) |
|---|
| 465 | IF ( RT(5,1,M2).EQ.RT(5,1,N) ) THEN |
|---|
| 466 | IERZ = 1 !Duplicate rotation matrices |
|---|
| 467 | IF ( RT(5,2,N).NE.RT(5,2,M2) ) THEN |
|---|
| 468 | CALL SGTRCF(MF,RT,N,M2,LCENT,LAUENO,IER) !Different translations |
|---|
| 469 | IF ( IER.GT.0 ) IERX = IER |
|---|
| 470 | IER = 0 |
|---|
| 471 | END IF |
|---|
| 472 | ELSE IF ( RT(5,1,M2).EQ.-RT(5,1,N) ) THEN !New matrix defines a center of symmetry |
|---|
| 473 | IF ( RT(5,2,N).NE.RT(5,2,M2) ) THEN |
|---|
| 474 | CALL SGTRCF(MF,RT,N,M2,LCENT,LAUENO,IER) !Different translations |
|---|
| 475 | IF ( IER.GT.0 ) IERX = IER |
|---|
| 476 | IER = 0 |
|---|
| 477 | END IF |
|---|
| 478 | IERZ = 1 |
|---|
| 479 | NCENT = 1 |
|---|
| 480 | END IF |
|---|
| 481 | M2 = M2+1 |
|---|
| 482 | END DO |
|---|
| 483 | IF ( IERZ.EQ.0 ) THEN !Now if no error has been detected |
|---|
| 484 | N = N+1 !Increment the matrix count |
|---|
| 485 | IF ( N.GT.25 ) IER=14 |
|---|
| 486 | IF ( IER.GT.0 ) GO TO 500 !Should never be more than 24 |
|---|
| 487 | NXL = N-1 !Set NXL to the last currently defined matrix |
|---|
| 488 | DO WHILE ( NXI.LE.NXL ) !We will repeat this loop until no new matrices |
|---|
| 489 | DO NX=NXI,NXL |
|---|
| 490 | DO M1=2,NX |
|---|
| 491 | CALL SGMTML(RT,NX,M1,N) !Apply NX to M1 to generate matrix N |
|---|
| 492 | IERZ = 0 |
|---|
| 493 | M2 = 1 |
|---|
| 494 | DO WHILE ( M2.LT.N .AND. IERZ.EQ.0 ) !Check for duplication of previous matrix |
|---|
| 495 | IF ( RT(5,1,N).EQ.RT(5,1,M2) ) THEN |
|---|
| 496 | IERZ = 1 !A duplicate |
|---|
| 497 | IF ( RT(5,2,N).NE.RT(5,2,M2) ) THEN !Check the translation vectors |
|---|
| 498 | CALL SGTRCF(MF,RT,N,M2,LCENT,LAUENO,IER) !Different translations |
|---|
| 499 | IF ( IER.GT.0 ) IERX = IER |
|---|
| 500 | IER = 0 |
|---|
| 501 | END IF |
|---|
| 502 | ! PRINT '(a,4i3,a,2i3)',' Duplicate matrix.',NX,M1,N,M2, |
|---|
| 503 | ! 1 ' Flags are',nint(RT(5,3,N)),nint(RT(5,3,M2)) |
|---|
| 504 | ELSE IF ( RT(5,1,N).EQ.-RT(5,1,M2) ) THEN !Matrix N is related to M2 by 1bar |
|---|
| 505 | IERZ = 1 |
|---|
| 506 | NCENT = 1 |
|---|
| 507 | END IF |
|---|
| 508 | M2 = M2+1 |
|---|
| 509 | END DO |
|---|
| 510 | IF ( IERZ.EQ.0 ) THEN !A new matrix |
|---|
| 511 | ! PRINT '(3(a,i3))',' Matrix ',N,' is ',NX,' times ',M1 |
|---|
| 512 | N = N+1 !Increment the NEW matrix pinter |
|---|
| 513 | IF ( N.GT.25 ) IER=14 |
|---|
| 514 | IF ( IER.GT.0 ) GO TO 500 !This pointer should never be larger than 25 |
|---|
| 515 | END IF |
|---|
| 516 | END DO |
|---|
| 517 | END DO |
|---|
| 518 | NXI = NXL+1 !Set first matrix to first new matrix |
|---|
| 519 | NXL = N-1 !Set last matrix |
|---|
| 520 | END DO |
|---|
| 521 | END IF |
|---|
| 522 | END IF |
|---|
| 523 | END IF |
|---|
| 524 | IFLD = IFLD+1 |
|---|
| 525 | END DO |
|---|
| 526 | END DO !end of the old 3000 loop |
|---|
| 527 | NSYM = N-1 |
|---|
| 528 | DO K=1,NSYM |
|---|
| 529 | DO I=1,3 |
|---|
| 530 | DO J=1,3 |
|---|
| 531 | JRT(I,J,K) = RT(I,J,K) |
|---|
| 532 | END DO |
|---|
| 533 | JRT(I,4,K) = 12*RT(I,4,K)+144.1 |
|---|
| 534 | JRT(I,4,K) = JRT(I,4,K)-12*(JRT(I,4,K)/12) |
|---|
| 535 | JRT(I,5,K) = RT(5,I,K) |
|---|
| 536 | END DO |
|---|
| 537 | JRT(3,5,K) = SGOPRN(RT(5,1,K)) |
|---|
| 538 | ! IF ( JRT(3,5,K).LT.0 ) THEN |
|---|
| 539 | ! PRINT '(A,I3)',' ***** ERROR in defining operation flags' |
|---|
| 540 | ! 1 ,K |
|---|
| 541 | ! END IF |
|---|
| 542 | END DO |
|---|
| 543 | NPX = 1 !Assume X is indeterminate |
|---|
| 544 | NPY = 2 !Assume Y is indeterminate |
|---|
| 545 | NPZ = 4 !Assume Z is indeterminate |
|---|
| 546 | NPXYZ = 0 !Assume no 3-axis along [1,1,1] |
|---|
| 547 | NPYXZ = 1 !Assume origin undefined along [1,1,1] |
|---|
| 548 | DO I=1,NSYM !Determine presence of indeterminate origin |
|---|
| 549 | IF ( JRT(1,1,I).LE.0 ) NPX=0 !Origin is defined along X |
|---|
| 550 | IF ( JRT(2,2,I).LE.0 ) NPY=0 !Origin is defined along Y |
|---|
| 551 | IF ( JRT(3,3,I).LE.0 ) NPZ=0 !Origin is defined along Z |
|---|
| 552 | IF ( JRT(1,3,I).GT.0 ) NPXYZ=8 !There is a 3-axis along [1,1,1] |
|---|
| 553 | IF ( JRT(1,3,I).LT.0 ) NPYXZ=0 !Origin is defined along [1,1,1] |
|---|
| 554 | END DO |
|---|
| 555 | NPOL = (NPX+NPY+NPZ+NPXYZ*NPYXZ)*(1-NCENT) !Set the indeterminate origin flag |
|---|
| 556 | ! CALL SGPRNT(SPG,JRT,LAUENO,NAXIS,NCENT,LCENT,NSYM,NPOL,CEN, |
|---|
| 557 | ! 1 NCV,LPT) |
|---|
| 558 | IF ( LCENT.EQ.7 ) NAXIS = -1 |
|---|
| 559 | IF ( IERX.EQ.0 ) RETURN |
|---|
| 560 | IER = IERX |
|---|
| 561 | 500 CONTINUE |
|---|
| 562 | ! IF ( LPTX.GT.0 ) CALL SGERRS(SPG,IER,LPTX) |
|---|
| 563 | NAXIS = 4 |
|---|
| 564 | RETURN |
|---|
| 565 | END |
|---|
