Initial revision

difrac/sgrmat.f

@@ -0,0 +1,31 @@
+C-----------------------------------------------------------------------
+C  Space group routine setup of the r-matrix
+C-----------------------------------------------------------------------
+      SUBROUTINE SGRMAT (RT,A,B,C,D,E,F,G,H,O)
+      INTEGER A,B,C,D,E,F,G,H,O
+      DIMENSION RT(5,4)
+      RT(1,1) = A
+      RT(1,2) = B
+      RT(1,3) = C
+      RT(1,4) = 0.0
+      RT(2,1) = D
+      RT(2,2) = E
+      RT(2,3) = F
+      RT(2,4) = 0.0
+      RT(3,1) = G
+      RT(3,2) = H
+      RT(3,3) = O
+      RT(3,4) = 0.0
+      RT(4,1) = 0.0
+      RT(4,2) = 0.0
+      RT(4,3) = 0.0
+      RT(4,4) = 1.0
+      RT(5,1) = 81*(2*RT(1,1) + 3*RT(1,2) + 4*RT(1,3)) +
+     $           9*(2*RT(2,1) + 3*RT(2,2) + 4*RT(2,3)) +
+     $              2*RT(3,1) + 3*RT(3,2) + 4*RT(3,3)
+      RT(5,2) = 1728*RT(1,4) + 144*RT(2,4) + 12*RT(3,4)
+      RT(5,3) = 10.0
+      RT(5,4) = 20.
+      RETURN
+      END
+