hdiff output

r29359/remove_unconnected.f90 2015-11-17 23:34:41.077860277 +0000 r29358/remove_unconnected.f90 2015-11-17 23:34:41.461865424 +0000
288:          ENDIF288:          ENDIF
289:          IF (DEBUG) PRINT '(A,I8)','remove_unconnected> not removing minimum ',J1289:          IF (DEBUG) PRINT '(A,I8)','remove_unconnected> not removing minimum ',J1
290:          NDUMMY=NDUMMY+1290:          NDUMMY=NDUMMY+1
291:          MINPREV(J1)=NDUMMY291:          MINPREV(J1)=NDUMMY
292:          WRITE(2,'(2F20.10,I6,3F20.10)') EMIN(J1), FVIBMIN(J1), HORDERMIN(J1), IXMIN(J1), IYMIN(J1), IZMIN(J1)292:          WRITE(2,'(2F20.10,I6,3F20.10)') EMIN(J1), FVIBMIN(J1), HORDERMIN(J1), IXMIN(J1), IYMIN(J1), IZMIN(J1)
293: !293: !
294: ! csw34> Because the minima have been reordered by REGROUP earlier, the294: ! csw34> Because the minima have been reordered by REGROUP earlier, the
295: ! mapping in MINMAP must be used when extracting coordinates from295: ! mapping in MINMAP must be used when extracting coordinates from
296: ! points.min which has NOT been reordered -> MINMAP(J1)296: ! points.min which has NOT been reordered -> MINMAP(J1)
297: !297: !
298:          IF (.NOT. NOPOINTS) THEN298:          READ(UMIN,REC=MINMAP(J1)) (LOCALPOINTS(J2),J2=1,3*NATOMS)
299:             READ(UMIN,REC=MINMAP(J1)) (LOCALPOINTS(J2),J2=1,3*NATOMS)299:          WRITE(4,REC=NDUMMY) (LOCALPOINTS(J2),J2=1,3*NATOMS)
300:             WRITE(4,REC=NDUMMY) (LOCALPOINTS(J2),J2=1,3*NATOMS) 
301:          ENDIF 
302:       ENDDO minloop300:       ENDDO minloop
303:       PRINT '(3(A,I8))','remove_unconnected> ',NDUMMY,' of ',NMIN,' minima left after removing ',NMIN-NDUMMY301:       PRINT '(3(A,I8))','remove_unconnected> ',NDUMMY,' of ',NMIN,' minima left after removing ',NMIN-NDUMMY
304:       CLOSE(2)302:       CLOSE(2)
305:       CLOSE(4)303:       CLOSE(4)
306: !304: !
307: ! rewrite min.A and min.B in min.A.removed and min.B.removed since numbering may change.305: ! rewrite min.A and min.B in min.A.removed and min.B.removed since numbering may change.
308: !306: !
309:       NDUMMY=0307:       NDUMMY=0
310:       Aloop: DO J1=1,NMINA308:       Aloop: DO J1=1,NMINA
311:           IF (NCONN(LOCATIONA(J1)).LE.NCONNMIN) THEN309:           IF (NCONN(LOCATIONA(J1)).LE.NCONNMIN) THEN
363:             CYCLE tsloop361:             CYCLE tsloop
364:          ENDIF362:          ENDIF
365:          NDUMMY=NDUMMY+1363:          NDUMMY=NDUMMY+1
366:          IF (IMFRQT) THEN364:          IF (IMFRQT) THEN
367:             WRITE(3,'(2F20.10,3I10,4F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)), &365:             WRITE(3,'(2F20.10,3I10,4F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)), &
368:      &                                        IXTS(J1),IYTS(J1),IZTS(J1),NEGEIG(J1)366:      &                                        IXTS(J1),IYTS(J1),IZTS(J1),NEGEIG(J1)
369:          ELSE367:          ELSE
370:             WRITE(3,'(2F20.10,3I10,3F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)), &368:             WRITE(3,'(2F20.10,3I10,3F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)), &
371:      &                                        IXTS(J1),IYTS(J1),IZTS(J1)369:      &                                        IXTS(J1),IYTS(J1),IZTS(J1)
372:          ENDIF370:          ENDIF
373:          IF (.NOT. NOPOINTS) THEN371:          READ(UTS,REC=J1) (LOCALPOINTS(J2),J2=1,3*NATOMS)
374:             READ(UTS,REC=J1) (LOCALPOINTS(J2),J2=1,3*NATOMS)372:          WRITE(5,REC=NDUMMY) (LOCALPOINTS(J2),J2=1,3*NATOMS)
375:             WRITE(5,REC=NDUMMY) (LOCALPOINTS(J2),J2=1,3*NATOMS) 
376:          ENDIF 
377:       ENDDO tsloop373:       ENDDO tsloop
378:       CLOSE(3); CLOSE(5)374:       CLOSE(3); CLOSE(5)
379:       PRINT '(3(A,I8))','remove_unconnected> ',NDUMMY,' of ',NTS,' ts left after removing ',NTS-NDUMMY375:       PRINT '(3(A,I8))','remove_unconnected> ',NDUMMY,' of ',NTS,' ts left after removing ',NTS-NDUMMY
380: 376: 
381:       IF (ALLOCATED(NVAL)) DEALLOCATE(NVAL)377:       IF (ALLOCATED(NVAL)) DEALLOCATE(NVAL)
382: 378: 
383:       CALL CPU_TIME(TNEW)379:       CALL CPU_TIME(TNEW)
384:       TGT=TGT+TNEW-ELAPSED380:       TGT=TGT+TNEW-ELAPSED
385:       STOP381:       STOP
386: 382: 


r29359/setup.f 2015-11-17 23:34:41.269862849 +0000 r29358/setup.f 2015-11-17 23:34:41.657868053 +0000
1174:          OPEN(UNIT=4,FILE='points.min.retained',ACCESS='DIRECT',FORM='UNFORMATTED',STATUS='UNKNOWN',RECL=8*3*NATOMS)1174:          OPEN(UNIT=4,FILE='points.min.retained',ACCESS='DIRECT',FORM='UNFORMATTED',STATUS='UNKNOWN',RECL=8*3*NATOMS)
1175:          NDUMMY=01175:          NDUMMY=0
1176:          MINPREV(1:NMIN)=01176:          MINPREV(1:NMIN)=0
1177:          minloop2: DO J1=1,NMIN1177:          minloop2: DO J1=1,NMIN
1178:             DO J2=1,NMINRETAIN1178:             DO J2=1,NMINRETAIN
1179:                IF (MINRETAIN(J2).EQ.J1) THEN1179:                IF (MINRETAIN(J2).EQ.J1) THEN
1180:                   PRINT '(A,I8)','setup> retaining minimum ',J11180:                   PRINT '(A,I8)','setup> retaining minimum ',J1
1181:                   NDUMMY=NDUMMY+11181:                   NDUMMY=NDUMMY+1
1182:                   MINPREV(J1)=NDUMMY1182:                   MINPREV(J1)=NDUMMY
1183:                   WRITE(2,'(2F20.10,I6,3F20.10)') EMIN(J1), FVIBMIN(J1), HORDERMIN(J1), IXMIN(J1), IYMIN(J1), IZMIN(J1)1183:                   WRITE(2,'(2F20.10,I6,3F20.10)') EMIN(J1), FVIBMIN(J1), HORDERMIN(J1), IXMIN(J1), IYMIN(J1), IZMIN(J1)
1184:                   IF (.NOT. NOPOINTS) THEN1184:                   READ(UMIN,REC=J1) (LOCALPOINTS(J3),J3=1,3*NATOMS)
1185:                      READ(UMIN,REC=J1) (LOCALPOINTS(J3),J3=1,3*NATOMS)1185:                   WRITE(4,REC=NDUMMY) (LOCALPOINTS(J3),J3=1,3*NATOMS)
1186:                      WRITE(4,REC=NDUMMY) (LOCALPOINTS(J3),J3=1,3*NATOMS) 
1187:                   ENDIF 
1188:                   CYCLE minloop21186:                   CYCLE minloop2
1189:                ENDIF1187:                ENDIF
1190:             ENDDO1188:             ENDDO
1191:             PRINT '(A,I8)','setup> removing minimum ',J11189:             PRINT '(A,I8)','setup> removing minimum ',J1
1192:          ENDDO minloop21190:          ENDDO minloop2
1193:          CLOSE(2)1191:          CLOSE(2)
1194:          CLOSE(4)1192:          CLOSE(4)
1195: !1193: !
1196: ! rewrite min.A and min.B in min.A.retained and min.B.retained since numbering may change.1194: ! rewrite min.A and min.B in min.A.retained and min.B.retained since numbering may change.
1197: !1195: !
1251:                      IF (MINRETAIN(J3).EQ.MINUS(J1)) THEN1249:                      IF (MINRETAIN(J3).EQ.MINUS(J1)) THEN
1252:                         NDUMMY=NDUMMY+11250:                         NDUMMY=NDUMMY+1
1253:                         PRINT '(A,I8,A,2I8)','setup> retaining ts ',J1,' connected to retained minima ',PLUS(J1),MINUS(J1)1251:                         PRINT '(A,I8,A,2I8)','setup> retaining ts ',J1,' connected to retained minima ',PLUS(J1),MINUS(J1)
1254:                         IF (IMFRQT) THEN1252:                         IF (IMFRQT) THEN
1255:                            WRITE(3,'(2F20.10,3I10,4F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)),1253:                            WRITE(3,'(2F20.10,3I10,4F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)),
1256:      &                                        IXTS(J1),IYTS(J1),IZTS(J1),NEGEIG(J1)1254:      &                                        IXTS(J1),IYTS(J1),IZTS(J1),NEGEIG(J1)
1257:                         ELSE1255:                         ELSE
1258:                            WRITE(3,'(2F20.10,3I10,3F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)),1256:                            WRITE(3,'(2F20.10,3I10,3F20.10)') ETS(J1),FVIBTS(J1),HORDERTS(J1),MINPREV(PLUS(J1)),MINPREV(MINUS(J1)),
1259:      &                                        IXTS(J1),IYTS(J1),IZTS(J1)1257:      &                                        IXTS(J1),IYTS(J1),IZTS(J1)
1260:                         ENDIF1258:                         ENDIF
1261:                         IF (.NOT. NOPOINTS) THEN1259:                         READ(UTS,REC=J1) (LOCALPOINTS(J4),J4=1,3*NATOMS)
1262:                            READ(UTS,REC=J1) (LOCALPOINTS(J4),J4=1,3*NATOMS)1260:                         WRITE(5,REC=NDUMMY) (LOCALPOINTS(J4),J4=1,3*NATOMS)
1263:                            WRITE(5,REC=NDUMMY) (LOCALPOINTS(J4),J4=1,3*NATOMS) 
1264:                         ENDIF 
1265:                         CYCLE tsloop21261:                         CYCLE tsloop2
1266:                      ENDIF1262:                      ENDIF
1267:                   ENDDO1263:                   ENDDO
1268:                ENDIF1264:                ENDIF
1269:             ENDDO1265:             ENDDO
1270:             PRINT '(A,I8)','setup> removing ts ',J11266:             PRINT '(A,I8)','setup> removing ts ',J1
1271:          ENDDO tsloop21267:          ENDDO tsloop2
1272:          CLOSE(3); CLOSE(5)1268:          CLOSE(3); CLOSE(5)
1273:          PRINT '(A,I8,A)','setup> ',NDUMMY,' transition states retained'1269:          PRINT '(A,I8,A)','setup> ',NDUMMY,' transition states retained'
1274:          STOP1270:          STOP


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0