hdiff output

r29964/minpermdist.f90 2016-07-06 15:38:35.945663355 +0100 r29963/minpermdist.f90 2016-07-06 15:38:36.629672628 +0100
281: !281: !
282: ! If we use MYORIENT to produce particular orientations then we end up aligning 282: ! If we use MYORIENT to produce particular orientations then we end up aligning 
283: ! COORDSA not with COORDSB but with the standard orientation of COORDSB in DUMMYB.283: ! COORDSA not with COORDSB but with the standard orientation of COORDSB in DUMMYB.
284: ! We now deal with this by tracking the complete transformation, including the284: ! We now deal with this by tracking the complete transformation, including the
285: ! contribution of MYORIENT using ROTB and ROTINVB.285: ! contribution of MYORIENT using ROTB and ROTINVB.
286: !286: !
287: DISTANCE=0.0D0 287: DISTANCE=0.0D0 
288: IF (NFREEZE.LE.0) THEN288: IF (NFREEZE.LE.0) THEN
289:    IF (BULKT) THEN289:    IF (BULKT) THEN
290:       IF (BMTEST) BMCOORDSSV(1:3*NATOMS)=BMCOORDS(1:3*NATOMS)290:       IF (BMTEST) BMCOORDSSV(1:3*NATOMS)=BMCOORDS(1:3*NATOMS)
291:       NORBIT1=1; NORBIT2=1; NORBITB1=1; NORBITB2=1;291:       NORBIT1=1; NORBIT2=1
292:       CALL BULKMINDIST(DUMMYB,DUMMYA,BMCOORDS,NATOMS,DISTANCE,TWOD,DEBUG,BOXLX,BOXLY,BOXLZ,PITEST,.TRUE.,TNMATCH, BMTEST)292:       CALL BULKMINDIST(DUMMYB,DUMMYA,BMCOORDS,NATOMS,DISTANCE,TWOD,DEBUG,BOXLX,BOXLY,BOXLZ,PITEST,.TRUE.,TNMATCH, BMTEST)
293:       IF (PITEST) THEN293:       IF (PITEST) THEN
294:          COORDSA(1:3*NATOMS)=DUMMYA(1:3*NATOMS)294:          COORDSA(1:3*NATOMS)=DUMMYA(1:3*NATOMS)
295:          RMATBEST(1:3,1:3)=0.0D0295:          RMATBEST(1:3,1:3)=0.0D0
296:          RMATBEST(1,1)=1.0D0; RMATBEST(2,2)=1.0D0; RMATBEST(3,3)=1.0D0296:          RMATBEST(1,1)=1.0D0; RMATBEST(2,2)=1.0D0; RMATBEST(3,3)=1.0D0
297:          DISTANCE=SQRT(DISTANCE)297:          DISTANCE=SQRT(DISTANCE)
298:          RETURN298:          RETURN
299:        ELSE IF (BMTEST) THEN299:        ELSE IF (BMTEST) THEN
300:           IF (SQRT(DISTANCE).LT.BMDIST) THEN300:           IF (SQRT(DISTANCE).LT.BMDIST) THEN
301:              BMDIST=SQRT(DISTANCE)301:              BMDIST=SQRT(DISTANCE)


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hdiff - version: 2.1.0