hdiff output

r33420/tryconnect.f90 2017-10-27 12:32:05.916103616 +0100 r33419/tryconnect.f90 2017-10-27 12:32:06.184107400 +0100
382: !                  NEBKFINALSAVE=NEBKFINAL382: !                  NEBKFINALSAVE=NEBKFINAL
383: !                  IF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.1) THEN383: !                  IF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.1) THEN
384: !                     NEBKFINAL=NEBKFINAL*10.0D0384: !                     NEBKFINAL=NEBKFINAL*10.0D0
385: !                     PRINT '(A,F20.10)',' tryconnect> Increasing NEB force constant to ',NEBKFINAL385: !                     PRINT '(A,F20.10)',' tryconnect> Increasing NEB force constant to ',NEBKFINAL
386: !                  ELSEIF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.2) THEN386: !                  ELSEIF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.2) THEN
387: !                     NEBKFINAL=NEBKFINAL/10.0D0387: !                     NEBKFINAL=NEBKFINAL/10.0D0
388: !                     PRINT '(A,F20.10)',' tryconnect> Decreasing NEB force constant to ',NEBKFINAL388: !                     PRINT '(A,F20.10)',' tryconnect> Decreasing NEB force constant to ',NEBKFINAL
389: !                  ENDIF389: !                  ENDIF
390:                    CALL INTLBFGS(MI(JS)%DATA%X,MI(JF)%DATA%X)390:                    CALL INTLBFGS(MI(JS)%DATA%X,MI(JF)%DATA%X)
391:                    NIMAGE=QCIIMAGE391:                    NIMAGE=QCIIMAGE
392:                    IF (.NOT.(NCONDONE==1 .AND. FCD)) NITERMAX=NIMAGE*ITERDENSITY392:                    NITERMAX=NIMAGE*ITERDENSITY
393:                WRITE(*,'(A)') " tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata" 
394:  
395:                    CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)393:                    CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)
396: !                  NEBKFINAL=NEBKFINALSAVE394: !                  NEBKFINAL=NEBKFINALSAVE
397: !                  INTIMAGE=LINTIMAGE395: !                  INTIMAGE=LINTIMAGE
398:                 ELSEIF (USEINTLJ) THEN396:                 ELSEIF (USEINTLJ) THEN
399:                    CALL INTLBFGSLJ(MI(JS)%DATA%X,MI(JF)%DATA%X,NMINFOUND,NTSFOUND,MINFOUND,TSFOUND)397:                    CALL INTLBFGSLJ(MI(JS)%DATA%X,MI(JF)%DATA%X,NMINFOUND,NTSFOUND,MINFOUND,TSFOUND)
400: !                  INTIMAGE=LINTIMAGE398: !                  INTIMAGE=LINTIMAGE
401:                 ELSE399:                 ELSE
402:                    CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)400:                    CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)
403:                 ENDIF401:                 ENDIF
404:              ENDIF402:              ENDIF
416: !               IF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.1) THEN414: !               IF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.1) THEN
417: !                  NEBKFINAL=NEBKFINAL*10.0D0415: !                  NEBKFINAL=NEBKFINAL*10.0D0
418: !                  PRINT '(A,F20.10)',' tryconnect> Increasing NEB force constant to ',NEBKFINAL416: !                  PRINT '(A,F20.10)',' tryconnect> Increasing NEB force constant to ',NEBKFINAL
419: !               ELSEIF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.2) THEN417: !               ELSEIF (MOD(MI(JF)%DATA%NTRIES(JS),3).EQ.2) THEN
420: !                  NEBKFINAL=NEBKFINAL/10.0D0418: !                  NEBKFINAL=NEBKFINAL/10.0D0
421: !                  PRINT '(A,F20.10)',' tryconnect> Decreasing NEB force constant to ',NEBKFINAL419: !                  PRINT '(A,F20.10)',' tryconnect> Decreasing NEB force constant to ',NEBKFINAL
422: !               ENDIF420: !               ENDIF
423:                 CALL INTLBFGS(MI(JS)%DATA%X,MI(JF)%DATA%X)421:                 CALL INTLBFGS(MI(JS)%DATA%X,MI(JF)%DATA%X)
424: !               NEBKFINAL=NEBKFINALSAVE422: !               NEBKFINAL=NEBKFINALSAVE
425:                 NIMAGE=QCIIMAGE423:                 NIMAGE=QCIIMAGE
426:                 IF (.NOT.(NCONDONE==1 .AND. FCD)) NITERMAX=NIMAGE*ITERDENSITY424:                 NITERMAX=NIMAGE*ITERDENSITY
427:                 CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)425:                 CALL NEWNEB(REDOPATH,TSREDO,-1.0D100,MI(JS)%DATA%X,-1.0D100,MI(JF)%DATA%X,.TRUE.)
428:              ELSEIF (USEINTLJ) THEN426:              ELSEIF (USEINTLJ) THEN
429:                 CALL INTLBFGSLJ(MI(JS)%DATA%X,MI(JF)%DATA%X,NMINFOUND,NTSFOUND,MINFOUND,TSFOUND)427:                 CALL INTLBFGSLJ(MI(JS)%DATA%X,MI(JF)%DATA%X,NMINFOUND,NTSFOUND,MINFOUND,TSFOUND)
430: !               INTIMAGE=LINTIMAGE428: !               INTIMAGE=LINTIMAGE
431:              ELSE429:              ELSE
432:                 IF (REDOPATHNEB) THEN430:                 IF (REDOPATHNEB) THEN
433:                    IF (DEBUG) THEN431:                    IF (DEBUG) THEN
434:                       PRINT '(A,2F20.10)',' tryconnect> calling newneb with min-sad-min distances:',D1INIT,D2INIT432:                       PRINT '(A,2F20.10)',' tryconnect> calling newneb with min-sad-min distances:',D1INIT,D2INIT
435:                    ENDIF433:                    ENDIF
436:                    CALL NEWNEB(REDOPATH,TSREDO,REDOE1,MIN1REDO,REDOE2,MIN2REDO,.TRUE.)434:                    CALL NEWNEB(REDOPATH,TSREDO,REDOE1,MIN1REDO,REDOE2,MIN2REDO,.TRUE.)


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hdiff - version: 2.1.0