hdiff output

r33026/path.f 2017-07-17 10:30:08.402004386 +0100 r33025/path.f 2017-07-17 10:30:08.658007813 +0100
236:                ENDIF236:                ENDIF
237:                NSTEPPLUS=NSTEPPLUS+ITDONE237:                NSTEPPLUS=NSTEPPLUS+ITDONE
238:             ELSE238:             ELSE
239: !239: !
240: !  ODESD does not return the energy!240: !  ODESD does not return the energy!
241: !241: !
242:                CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)242:                CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)
243:             ENDIF243:             ENDIF
244: C end DAE244: C end DAE
245:          ELSE245:          ELSE
246: !           IF (INR.LT.6) THEN246:             IF (INR.LT.6) THEN
247: !              NEWINR=0 ! so we can use Page-McIver247:                NEWINR=0 ! so we can use Page-McIver
248: !           ELSE 
249: !              NEWINR=INR 
250: !           ENDIF 
251:             IF (PMPATHT) THEN 
252:                NEWINR=PMPATHINR 
253:             ELSE248:             ELSE
254:                NEWINR=0 249:                NEWINR=INR
255:             ENDIF250:             ENDIF
256: C bs360 (29/07/08): ACE does not converge with SD. I will investigate it later.251: C bs360 (29/07/08): ACE does not converge with SD. I will investigate it later.
257:             IF (ACESOLV) THEN252:             IF (ACESOLV) THEN
258:                NUSE=20253:                NUSE=20
259:             ELSE254:             ELSE
260:                NUSE=NSTEPS255:                NUSE=NSTEPS
261:             ENDIF256:             ENDIF
262:             IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS257:             IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS
263:             NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS258:             NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS
264:             NOSHIFT=.FALSE.; NOHESS=.FALSE.259:             NOSHIFT=.FALSE.; NOHESS=.FALSE.
356:                ENDIF351:                ENDIF
357:                NSTEPPLUS=NSTEPPLUS+ITDONE352:                NSTEPPLUS=NSTEPPLUS+ITDONE
358:             ELSE353:             ELSE
359: !354: !
360: !  ODESD does not return the energy!355: !  ODESD does not return the energy!
361: !356: !
362:                CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)357:                CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)
363:             ENDIF358:             ENDIF
364: C end DAE359: C end DAE
365:          ELSE360:          ELSE
366: !           IF (INR.LT.6) THEN361:             IF (INR.LT.6) THEN
367: !              NEWINR=0 ! so we can use Page-McIver362:                NEWINR=0 ! so we can use Page-McIver
368: !           ELSE 
369: !              NEWINR=INR 
370: !           ENDIF 
371:             IF (PMPATHT) THEN 
372:                NEWINR=PMPATHINR 
373:             ELSE363:             ELSE
374:                NEWINR=0364:                NEWINR=INR
375:             ENDIF365:             ENDIF
376:             NUSE=NSTEPS366:             NUSE=NSTEPS
377:             IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS367:             IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS
378:             NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS368:             NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS
379:             NOSHIFT=.FALSE.; NOHESS=.FALSE.369:             NOSHIFT=.FALSE.; NOHESS=.FALSE.
380:             CALL EFOL(Q,MFLAG,NUSE,ENERGY,ITDONE,EVPLUS,PTEST,FRQSPLUS,NEWINR)370:             CALL EFOL(Q,MFLAG,NUSE,ENERGY,ITDONE,EVPLUS,PTEST,FRQSPLUS,NEWINR)
381:             NOSHIFT=NOSHIFTSAVE; NOHESS=NOHESSSAVE371:             NOSHIFT=NOSHIFTSAVE; NOHESS=NOHESSSAVE
382:             NSTEPPLUS=ITDONE ! bug fix DJW 7/10/08372:             NSTEPPLUS=ITDONE ! bug fix DJW 7/10/08
383: !373: !
384: !  Switch to LBFGS if SD did not finish.374: !  Switch to LBFGS if SD did not finish.
594:             ENDIF584:             ENDIF
595:             NSTEPMINUS=NSTEPMINUS+ITDONE585:             NSTEPMINUS=NSTEPMINUS+ITDONE
596:          ELSE586:          ELSE
597: !587: !
598: !  ODESD does not return the energy!588: !  ODESD does not return the energy!
599: !589: !
600:             CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)590:             CALL POTENTIAL(Q,ENERGY,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)
601:          ENDIF591:          ENDIF
602: C end DAE592: C end DAE
603:       ELSE593:       ELSE
604: !        IF (INR.LT.6) THEN594:          IF (INR.LT.6) THEN
605: !           NEWINR=0 ! so we can use Page-McIver595:             NEWINR=0 ! so we can use Page-McIver
606: !        ELSE 
607: !           NEWINR=INR 
608: !        ENDIF 
609:          IF (PMPATHT) THEN 
610:             NEWINR=PMPATHINR 
611:          ELSE596:          ELSE
612:             NEWINR=0597:             NEWINR=INR
613:          ENDIF598:          ENDIF
614:  
615: C bs360 (29/07/08): ACE does not converge with SD. I will investigate it later.599: C bs360 (29/07/08): ACE does not converge with SD. I will investigate it later.
616:          IF (ACESOLV) THEN600:          IF (ACESOLV) THEN
617:             NUSE=20601:             NUSE=20
618:          ELSE602:          ELSE
619:             NUSE=NSTEPS603:             NUSE=NSTEPS
620:          ENDIF604:          ENDIF
621:          IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS605:          IF ((PATHSDSTEPS.GT.0).AND.(INR.LE.6)) NUSE=PATHSDSTEPS
622:          NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS606:          NOSHIFTSAVE=NOSHIFT; NOHESSSAVE=NOHESS
623:          NOSHIFT=.FALSE.; NOHESS=.FALSE.607:          NOSHIFT=.FALSE.; NOHESS=.FALSE.
624:          CALL EFOL(Q,MFLAG,NUSE,ENERGY,ITDONE,EVMINUS,PTEST,FRQSMINUS,NEWINR)608:          CALL EFOL(Q,MFLAG,NUSE,ENERGY,ITDONE,EVMINUS,PTEST,FRQSMINUS,NEWINR)


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hdiff - version: 2.1.0