hdiff output

r29463/getallpaths.f 2015-11-17 23:34:18.053551520 +0000 r29462/getallpaths.f 2015-11-17 23:34:18.257554245 +0000
269: C269: C
270:          IF (MACHINE) THEN270:          IF (MACHINE) THEN
271:             READ(1) (NEWPOINTSTS(J2),J2=1,NVARS)  271:             READ(1) (NEWPOINTSTS(J2),J2=1,NVARS)  
272:          ELSE272:          ELSE
273:             READ(1,*) (NEWPOINTSTS(J2),J2=1,NVARS)273:             READ(1,*) (NEWPOINTSTS(J2),J2=1,NVARS)
274:          ENDIF274:          ENDIF
275:          LOCALPOINTS(1:3*NATOMS)=NEWPOINTSTS(1:NVARS)275:          LOCALPOINTS(1:3*NATOMS)=NEWPOINTSTS(1:NVARS)
276:          CALL INERTIAWRAPPER(LOCALPOINTS,NATOMS,ANGLEAXIS,NEWIXTS,NEWIYTS,NEWIZTS)276:          CALL INERTIAWRAPPER(LOCALPOINTS,NATOMS,ANGLEAXIS,NEWIXTS,NEWIYTS,NEWIZTS)
277:          NEWFVIBTS=DUMMY277:          NEWFVIBTS=DUMMY
278:          NEWHORDERTS=HORDER278:          NEWHORDERTS=HORDER
279:  
280:          IF (NEWETS.LT.NEWEMIN) PRINT '(2(A,G20.10),A)', 'getallpaths> WARNING *** New TS (energy = ',NEWETS,') is lower in energy  
281:      &than connected minimum (energy = ',NEWEMIN,')' 
282: C279: C
283: C  Now check for new transition states.280: C  Now check for new transition states.
284: C281: C
285:          TSISOLD=.FALSE.282:          TSISOLD=.FALSE.
286: !        IF ((DIJINITT.OR.DIJINITFLYT).AND.(NEWETS.GT.TSTHRESH)) THEN ! reject this ts283: !        IF ((DIJINITT.OR.DIJINITFLYT).AND.(NEWETS.GT.TSTHRESH)) THEN ! reject this ts
287: !284: !
288: ! We should also reject if both barriers are > MAXBARRIER, but we don't know the minus energy285: ! We should also reject if both barriers are > MAXBARRIER, but we don't know the minus energy
289: ! yet. We can allow such transition states into the database, but exclude them from286: ! yet. We can allow such transition states into the database, but exclude them from
290: ! pathway analysis.287: ! pathway analysis.
291: !288: !
365:                IF (FRQS(J2).LE.EVCUT) THEN362:                IF (FRQS(J2).LE.EVCUT) THEN
366:                   PRINT '(A,I8,A,G20.10)','getallpaths> SKIPPING - vibrational frequency ',J2,' of - minimum is ',FRQS(J2)363:                   PRINT '(A,I8,A,G20.10)','getallpaths> SKIPPING - vibrational frequency ',J2,' of - minimum is ',FRQS(J2)
367:                   BADTRIPLE=.TRUE.364:                   BADTRIPLE=.TRUE.
368:                ELSE365:                ELSE
369:                   DUMMY=DUMMY+LOG(FRQS(J2))366:                   DUMMY=DUMMY+LOG(FRQS(J2))
370:                ENDIF367:                ENDIF
371:             ENDDO368:             ENDDO
372:          ENDIF369:          ENDIF
373:          NEWHORDERMIN=HORDER370:          NEWHORDERMIN=HORDER
374:          NEWFVIBMIN=DUMMY371:          NEWFVIBMIN=DUMMY
375:          IF (NEWETS.LT.NEWEMIN) PRINT '(2(A,G20.10),A)', 'getallpaths> WARNING *** New TS (energy = ',NEWETS,') is lower in energy  
376:      &than connected minimum (energy = ',NEWEMIN,')' 
377: 372: 
378:          IF (MACHINE) THEN373:          IF (MACHINE) THEN
379:               READ(1) (NEWPOINTSMIN(J2),J2=1,NVARS)  374:               READ(1) (NEWPOINTSMIN(J2),J2=1,NVARS)  
380:          ELSE375:          ELSE
381:               READ(1,*) (NEWPOINTSMIN(J2),J2=1,NVARS)  376:               READ(1,*) (NEWPOINTSMIN(J2),J2=1,NVARS)  
382:          ENDIF377:          ENDIF
383:          LOCALPOINTS(1:3*NATOMS)=NEWPOINTSMIN(1:NVARS)378:          LOCALPOINTS(1:3*NATOMS)=NEWPOINTSMIN(1:NVARS)
384:          CALL INERTIAWRAPPER(LOCALPOINTS,NATOMS,angleAxis,NEWIXMIN,NEWIYMIN,NEWIZMIN)379:          CALL INERTIAWRAPPER(LOCALPOINTS,NATOMS,angleAxis,NEWIXMIN,NEWIYMIN,NEWIZMIN)
385:          MINMOLD=.TRUE.380:          MINMOLD=.TRUE.
386:          DO J2=1,NMIN381:          DO J2=1,NMIN


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hdiff - version: 2.1.0