hdiff output

r32319/cycle2.f90 2017-04-23 13:30:10.948973139 +0100 r32318/cycle2.f90 2017-04-23 13:30:11.548980904 +0100
184:             CONNATTEMPTS=0184:             CONNATTEMPTS=0
185:             IF (CONNDOING.GT.NMIN) THEN185:             IF (CONNDOING.GT.NMIN) THEN
186:                PRINT '(A)','cycle2> Completed sweep through all available minima'186:                PRINT '(A)','cycle2> Completed sweep through all available minima'
187:                NOMORE=.TRUE.187:                NOMORE=.TRUE.
188:             ELSE188:             ELSE
189:                GOTO 864189:                GOTO 864
190:             ENDIF190:             ENDIF
191:          ENDIF191:          ENDIF
192:          IF (.NOT.NOMORE) THEN192:          IF (.NOT.NOMORE) THEN
193:             MINS(J3)=CONNDOING193:             MINS(J3)=CONNDOING
194:             IF (MLP3T.OR.MLPB3T) THEN194:             READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,3*NATOMS)
195:                READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,NATOMS)195:             PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ',CONNDOING,' with ', &
196:                PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ',CONNDOING,' with ', &196:   &                         MINCONN(CONNDOING),' connections'
197:   &                            MINCONN(CONNDOING),' connections'197:             DO L2=1,NATOMS
198:                DO L2=1,NATOMS198:                IF (.NOT.FROZEN(L2)) THEN
199:                   IF (.NOT.FROZEN(L2)) THEN199:                   SPOINTS(3*(L2-1)+1)=SPOINTS(3*(L2-1)+1)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
200:                      SPOINTS(L2)=SPOINTS(L2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE200:                   SPOINTS(3*(L2-1)+2)=SPOINTS(3*(L2-1)+2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
201:                   ENDIF201:                   SPOINTS(3*(L2-1)+3)=SPOINTS(3*(L2-1)+3)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
202:                ENDDO202:                ENDIF
203:             ELSE203:             ENDDO
204:                READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,3*NATOMS) 
205:                PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ',CONNDOING,' with ', & 
206:   &                            MINCONN(CONNDOING),' connections' 
207:                DO L2=1,NATOMS 
208:                   IF (.NOT.FROZEN(L2)) THEN 
209:                      SPOINTS(3*(L2-1)+1)=SPOINTS(3*(L2-1)+1)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
210:                      SPOINTS(3*(L2-1)+2)=SPOINTS(3*(L2-1)+2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
211:                      SPOINTS(3*(L2-1)+3)=SPOINTS(3*(L2-1)+3)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
212:                   ENDIF 
213:                ENDDO 
214:             ENDIF 
215:             CONNATTEMPTS=CONNATTEMPTS+1204:             CONNATTEMPTS=CONNATTEMPTS+1
216:             IF (CONNATTEMPTS.EQ.MAXTSATTEMPTS) THEN205:             IF (CONNATTEMPTS.EQ.MAXTSATTEMPTS) THEN
217:                CONNDOING=CONNDOING+1206:                CONNDOING=CONNDOING+1
218:                CONNATTEMPTS=0207:                CONNATTEMPTS=0
219:                IF (CONNDOING.GT.NMIN) THEN208:                IF (CONNDOING.GT.NMIN) THEN
220:                   PRINT '(A)','cycle2> Completed sweep through all available minima'209:                   PRINT '(A)','cycle2> Completed sweep through all available minima'
221:                   NOMORE=.TRUE.210:                   NOMORE=.TRUE.
222:                ENDIF211:                ENDIF
223:             ENDIF212:             ENDIF
224:          ENDIF213:          ENDIF
463:                IF (CONNDOING.GT.NMIN) THEN452:                IF (CONNDOING.GT.NMIN) THEN
464:                   PRINT '(A)','cycle2> Completed sweep through all available minima'453:                   PRINT '(A)','cycle2> Completed sweep through all available minima'
465:                   NOMORE=.TRUE.454:                   NOMORE=.TRUE.
466:                ELSE455:                ELSE
467:                   GOTO 862456:                   GOTO 862
468:                ENDIF457:                ENDIF
469:             ENDIF458:             ENDIF
470:             PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ', &459:             PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ', &
471:                 CONNDOING,' with ',MINCONN(CONNDOING),' connections'460:                 CONNDOING,' with ',MINCONN(CONNDOING),' connections'
472:             MINS(NEWJOB)=CONNDOING461:             MINS(NEWJOB)=CONNDOING
473:             IF (MLP3T.OR.MLPB3T) THEN462:             READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,3*NATOMS)
474:                READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,NATOMS)463:             DO L2=1,NATOMS
475:                PRINT '(4(A,I6))','cycle2> Perturbation ',CONNATTEMPTS,' for minimum ',CONNDOING,' with ', &464:                IF (.NOT.FROZEN(L2)) THEN
476:   &                            MINCONN(CONNDOING),' connections'465:                   SPOINTS(3*(L2-1)+1)=SPOINTS(3*(L2-1)+1)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
477:                DO L2=1,NATOMS466:                   SPOINTS(3*(L2-1)+2)=SPOINTS(3*(L2-1)+2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
478:                   IF (.NOT.FROZEN(L2)) THEN467:                   SPOINTS(3*(L2-1)+3)=SPOINTS(3*(L2-1)+3)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE
479:                      SPOINTS(L2)=SPOINTS(L2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE468:                ENDIF
480:                   ENDIF469:             ENDDO
481:                ENDDO 
482:             ELSE 
483:                READ(UMIN,REC=CONNDOING) (SPOINTS(L2),L2=1,3*NATOMS) 
484:                DO L2=1,NATOMS 
485:                   IF (.NOT.FROZEN(L2)) THEN 
486:                      SPOINTS(3*(L2-1)+1)=SPOINTS(3*(L2-1)+1)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
487:                      SPOINTS(3*(L2-1)+2)=SPOINTS(3*(L2-1)+2)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
488:                      SPOINTS(3*(L2-1)+3)=SPOINTS(3*(L2-1)+3)+(DPRAND()-0.5D0)*2.0D0*PERTVALUE 
489:                   ENDIF 
490:                ENDDO 
491:             ENDIF 
492:             CONNATTEMPTS=CONNATTEMPTS+1470:             CONNATTEMPTS=CONNATTEMPTS+1
493:             IF (CONNATTEMPTS.EQ.MAXTSATTEMPTS) THEN471:             IF (CONNATTEMPTS.EQ.MAXTSATTEMPTS) THEN
494:                CONNDOING=CONNDOING+1472:                CONNDOING=CONNDOING+1
495:                CONNATTEMPTS=0473:                CONNATTEMPTS=0
496:                IF (CONNDOING.GT.NMIN) THEN474:                IF (CONNDOING.GT.NMIN) THEN
497:                   PRINT '(A)','cycle2> Completed sweep through all available minima'475:                   PRINT '(A)','cycle2> Completed sweep through all available minima'
498:                   NOMORE=.TRUE.476:                   NOMORE=.TRUE.
499:                ENDIF477:                ENDIF
500:             ENDIF478:             ENDIF
501:          ENDIF479:          ENDIF


r32319/getallpaths.f 2017-04-23 13:30:11.252977073 +0100 r32318/getallpaths.f 2017-04-23 13:30:11.824984478 +0100
486:                      IF (ABS(EPLUS-EMIN(PLUS(TSNUMBER))).LT.EDIFFTOL) THEN486:                      IF (ABS(EPLUS-EMIN(PLUS(TSNUMBER))).LT.EDIFFTOL) THEN
487:                         IF (ABS(NEWEMIN-EMIN(MINUS(TSNUMBER))).LT.EDIFFTOL) THEN487:                         IF (ABS(NEWEMIN-EMIN(MINUS(TSNUMBER))).LT.EDIFFTOL) THEN
488:                            CALL INERTIAWRAPPER(NEWPOINTSMINPLUS,NOPT,angleAxis,IXPLUS,IYPLUS,IZPLUS)488:                            CALL INERTIAWRAPPER(NEWPOINTSMINPLUS,NOPT,angleAxis,IXPLUS,IYPLUS,IZPLUS)
489:                            CALL INERTIAWRAPPER(NEWPOINTSMIN,NOPT,angleAxis,IXMINUS,IYMINUS,IZMINUS)489:                            CALL INERTIAWRAPPER(NEWPOINTSMIN,NOPT,angleAxis,IXMINUS,IYMINUS,IZMINUS)
490:                            IF (DEBUG) THEN490:                            IF (DEBUG) THEN
491:                               PRINT '(A)','getallpaths> assigning + to + and - to -, energies are:'491:                               PRINT '(A)','getallpaths> assigning + to + and - to -, energies are:'
492:                               PRINT '(A,2G25.15)','getallpaths> new: ',EPLUS,NEWEMIN492:                               PRINT '(A,2G25.15)','getallpaths> new: ',EPLUS,NEWEMIN
493:                               PRINT '(A,2G25.15)','getallpaths> old: ',EMIN(PLUS(TSNUMBER)),EMIN(MINUS(TSNUMBER))493:                               PRINT '(A,2G25.15)','getallpaths> old: ',EMIN(PLUS(TSNUMBER)),EMIN(MINUS(TSNUMBER))
494:                            ENDIF494:                            ENDIF
495:                            FAILED=.TRUE.495:                            FAILED=.TRUE.
496:                            IF (DEBUG) WRITE(*,'(A,I10)') 'getallpaths> path matches ts ',J2496:                            IF (DEBUG) WRITE(*,'(A)') 'getallpaths> not recounting this ts for different connections'
497:                            WRITE(*,'(A,I10)') 'getallpaths> path matches ts ',J2497:                            WRITE(*,'(A)') 'getallpaths> not recounting this ts for different connections'
498:                            GOTO 753498:                            GOTO 753
499:                         ENDIF499:                         ENDIF
500:                      ELSEIF (ABS(EPLUS-EMIN(MINUS(TSNUMBER))).LT.EDIFFTOL) THEN500:                      ELSEIF (ABS(EPLUS-EMIN(MINUS(TSNUMBER))).LT.EDIFFTOL) THEN
501:                         IF (ABS(NEWEMIN-EMIN(PLUS(TSNUMBER))).LT.EDIFFTOL) THEN501:                         IF (ABS(NEWEMIN-EMIN(PLUS(TSNUMBER))).LT.EDIFFTOL) THEN
502:                            CALL INERTIAWRAPPER(NEWPOINTSMIN,NOPT,angleAxis,IXPLUS,IYPLUS,IZPLUS)502:                            CALL INERTIAWRAPPER(NEWPOINTSMIN,NOPT,angleAxis,IXPLUS,IYPLUS,IZPLUS)
503:                            CALL INERTIAWRAPPER(NEWPOINTSMINPLUS,NOPT,angleAxis,IXMINUS,IYMINUS,IZMINUS)503:                            CALL INERTIAWRAPPER(NEWPOINTSMINPLUS,NOPT,angleAxis,IXMINUS,IYMINUS,IZMINUS)
504:                            IF (DEBUG) THEN504:                            IF (DEBUG) THEN
505:                               PRINT '(A)','getallpaths> assigning + to - and - to +, energies are:'505:                               PRINT '(A)','getallpaths> assigning + to - and - to +, energies are:'
506:                               PRINT '(A,2G25.15)','getallpaths> new: ',EPLUS,NEWEMIN506:                               PRINT '(A,2G25.15)','getallpaths> new: ',EPLUS,NEWEMIN
507:                               PRINT '(A,2G25.15)','getallpaths> old: ',EMIN(MINUS(TSNUMBER)),EMIN(PLUS(TSNUMBER))507:                               PRINT '(A,2G25.15)','getallpaths> old: ',EMIN(MINUS(TSNUMBER)),EMIN(PLUS(TSNUMBER))
508:                            ENDIF508:                            ENDIF
509:                            FAILED=.TRUE.509:                            FAILED=.TRUE.
510:                            IF (DEBUG) WRITE(*,'(A,I10)') 'getallpaths> path matches ts ',J2510:                            IF (DEBUG) WRITE(*,'(A)') 'getallpaths> not recounting this ts for different connections'
511:                            WRITE(*,'(A,I10)') 'getallpaths> path matches ts ',J2511:                            WRITE(*,'(A)') 'getallpaths> not recounting this ts for different connections'
512:                            GOTO 753512:                            GOTO 753
513:                         ENDIF513:                         ENDIF
514:                      ENDIF514:                      ENDIF
515:                 PRINT '(A,I6,A,G20.10)','getallpaths> failed consistency check for old ts ',TSNUMBER,' energy=',ETS(TSNUMBER)515:                 PRINT '(A,I6,A,G20.10)','getallpaths> failed consistency check for old ts ',TSNUMBER,' energy=',ETS(TSNUMBER)
516:                 PRINT '(A,2G20.10,A,I8,A,2G20.10)','getallpaths> +/- energies=',EPLUS,NEWEMIN516:                 PRINT '(A,2G20.10,A,I8,A,2G20.10)','getallpaths> +/- energies=',EPLUS,NEWEMIN
517:                 PRINT '(A,I8,A,2G25.15)','getallpaths>  ts ',TSNUMBER,' minima are: ',EMIN(PLUS(TSNUMBER)),EMIN(MINUS(TSNUMBER))517:                 PRINT '(A,I8,A,2G25.15)','getallpaths>  ts ',TSNUMBER,' minima are: ',EMIN(PLUS(TSNUMBER)),EMIN(MINUS(TSNUMBER))
518:                   ENDIF518:                   ENDIF
519:                ENDDO519:                ENDDO
520:                PRINT '(A,I6,A,G20.10)','getallpaths> failed consistency check for all old ts '520:                PRINT '(A,I6,A,G20.10)','getallpaths> failed consistency check for all old ts '
521:                TSISOLD=.FALSE.521:                TSISOLD=.FALSE.


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0