hdiff output

r29246/intlbfgslj.f90 2015-11-17 23:32:40.020236792 +0000 r29245/intlbfgslj.f90 2015-11-17 23:32:40.208239313 +0000
424:    ENDIF424:    ENDIF
425:    777 CONTINUE425:    777 CONTINUE
426: !426: !
427: ! Compute the new step and gradient change427: ! Compute the new step and gradient change
428: !428: !
429:    NPT=POINT*D429:    NPT=POINT*D
430:    SEARCHSTEP(POINT,:) = STP*SEARCHSTEP(POINT,:)430:    SEARCHSTEP(POINT,:) = STP*SEARCHSTEP(POINT,:)
431:    GDIF(POINT,:)=G-GTMP431:    GDIF(POINT,:)=G-GTMP
432:    POINT=POINT+1; IF (POINT==INTMUPDATE) POINT=0432:    POINT=POINT+1; IF (POINT==INTMUPDATE) POINT=0
433: 433: 
434:    IF (DUMPINTXYZ.AND.MOD(NITERDONE,DUMPINTXYZFREQ)==0) CALL INTRWG(NACTIVE,NITERDONE,INTIMAGE,XYZ)434:    IF (DUMPINTXYZ.AND.MOD(NITERDONE,DUMPINTXYZFREQ)==0) CALL RWG(NITERDONE,INTIMAGE,XYZ)
435:    PREVGRAD=RMS435:    PREVGRAD=RMS
436: 436: 
437:    NITERDONE=NITERDONE+1437:    NITERDONE=NITERDONE+1
438:    IF (NITERDONE.GT.INTLJSTEPS) EXIT438:    IF (NITERDONE.GT.INTLJSTEPS) EXIT
439: 439: 
440: ENDDO ! end of main do loop over counter NITERDONE440: ENDDO ! end of main do loop over counter NITERDONE
441: 441: 
442: IF (EXITSTATUS.EQ.1) THEN442: IF (EXITSTATUS.EQ.1) THEN
443:    CALL MYCPU_TIME(FTIME,.FALSE.)443:    CALL MYCPU_TIME(FTIME,.FALSE.)
444:    WRITE(*,'(A,I6,A,G20.10,A,G15.5,A,F10.1)') ' intlbfgslj> Converged in ',NITERDONE,' steps, energy/image=',ETOTAL/INTIMAGE, &444:    WRITE(*,'(A,I6,A,G20.10,A,G15.5,A,F10.1)') ' intlbfgslj> Converged in ',NITERDONE,' steps, energy/image=',ETOTAL/INTIMAGE, &


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hdiff - version: 2.1.0