Changeset 341

Timestamp:

Aug 5, 2011 2:25:47 PM (12 years ago)

Author:

vondreele

Message:

new GenHKL routine in fortran

Location:

trunk/fsource

Files:

• pyspg.for (modified) (3 diffs)
• spsubs/genhkl.for (added)

trunk/fsource/pyspg.for

@@ -15 +15 @@
 
       CHARACTER*(20) SPG
-      INTEGER*4     LAUE,SGINV,SGLATT,SGUNIQ,SGNOPS,IERR
+      INTEGER*4     LAUE,SGINV,SGLATT,SGUNIQ,SGNOPS,IERR,SGNCEN
       REAL*4        SGMTRX(24,3,3),SGTRNS(24,3)
       REAL*4        RT(5,4,25),CEN(3,4)
@@ -23 +23 @@
       CALL SGROUPNP(SPG,LAUE,SGUNIQ,SGINV,SGLATT,SGNOPS,SGPOL,JRT,
      1  CEN,SGNCEN,RT,IERR)
-
       DO K=1,SGNOPS
         DO I=1,3
@@ -34 +33 @@
       RETURN
       END
+
+      SUBROUTINE GENHKLPY(XH,NSYM,SGMTRX,SGTRNS,ICEN,NCV,SGCEN,JHK,
+     1  HKL,IABSNT,MULP)
+Cf2py intent(in)  XH
+Cf2py intent(in)  NSYM
+Cf2py intent(in)  SGMTRX
+Cf2py intent(in)  SGTRNS
+Cf2py depend(NSYM) SGMTRX,SGTRNS
+Cf2py intent(in)  ICEN
+Cf2py intent(in)  NCV
+Cf2py intent(in)  SGCEN
+Cf2py depend(NCV) SGCEN
+Cf2py intent(out) JHK
+Cf2py intent(out) HKL
+Cf2py intent(out) IABSNT
+Cf2py intent(out) MULP
+
+      INTEGER*4     ICEN,NSYM
+      REAL*4        SGMTRX(NSYM,3,3),SGTRNS(NSYM,3),SGCEN(NCV,3)
+      REAL*4        CEN(3,4),HKL(4,24),XH(4)
+      INTEGER*4     JRT(3,5,24),JHK,NCV
+
+      DO J=1,NCV
+        DO I=1,3
+          CEN(I,J) = SGCEN(J,I)
+        END DO
+      END DO 
+      DO K=1,NSYM
+        DO I=1,3
+          DO J=1,3
+            JRT(I,J,K) = SGMTRX(K,I,J)*1.
+            JRT(I,4,K) = SGTRNS(K,I)*12.
+          END DO
+        END DO
+      END DO
+      CALL GENHKL(XH,NSYM,JRT,ICEN,NCV,CEN,JHK,HKL,IABSNT,MULP)
+      RETURN
+      END