hdiff output

r29308/getallpaths.f 2015-11-17 23:34:55.970059982 +0000 r29307/getallpaths.f 2015-11-17 23:34:56.166062610 +0000
231:                   READ(1,*) (FRQS(J2),J2=1,NFRQS)231:                   READ(1,*) (FRQS(J2),J2=1,NFRQS)
232:                ENDIF232:                ENDIF
233:             ENDIF233:             ENDIF
234:             DUMMY=0.0D0234:             DUMMY=0.0D0
235: !235: !
236: ! The current tests do not allow higher index saddles to get into ts.data.236: ! The current tests do not allow higher index saddles to get into ts.data.
237: ! We also need to test for the case where the negative eigenvalue itself is237: ! We also need to test for the case where the negative eigenvalue itself is
238: ! actually below the EVCUT threshold in magnitude. For 2D short-range Morse238: ! actually below the EVCUT threshold in magnitude. For 2D short-range Morse
239: ! this condition happens a lot!239: ! this condition happens a lot!
240: !240: !
241:             IF (ABS(FRQS(NFRQS)).LT.EVCUT .AND. (.NOT.RIGIDINIT)) THEN241:             IF (ABS(FRQS(NFRQS)).LT.EVCUT) THEN
242:                WRITE(*,'(A,G20.10)') 'getallpaths> SKIPPING - negative eigenvalue of this transition state is only ',242:                WRITE(*,'(A,G20.10)') 'getallpaths> SKIPPING - negative eigenvalue of this transition state is only ',
243:      &                                FRQS(NFRQS)243:      &                                FRQS(3*(NATOMS-NGLY))
244:                BADTRIPLE=.TRUE. 
245:             ELSEIF (ABS(FRQS(DEGFREEDOMS)).LT.EVCUT .AND. (RIGIDINIT)) THEN 
246:                WRITE(*,'(A,G20.10)') 'getallpaths> SKIPPING - negative eigenvalue of this transition state is only ', 
247:      &                                FRQS(DEGFREEDOMS) 
248:                BADTRIPLE=.TRUE.244:                BADTRIPLE=.TRUE.
249:             ELSE 245:             ELSE 
250:                DO J2=NFSTART,NFFINISH-1246:                DO J2=NFSTART,NFFINISH-1
251:                   IF (FRQS(J2).LT.EVCUT) THEN247:                   IF (FRQS(J2).LT.EVCUT) THEN
252:                      WRITE(*,'(A,I6,A,G20.10)') 'getallpaths> SKIPPING - eigenvalue ',J2,248:                      WRITE(*,'(A,I6,A,G20.10)') 'getallpaths> SKIPPING - eigenvalue ',J2,
253:      &                                          ' of this transition state is only ',FRQS(J2)249:      &                                          ' of this transition state is only ',FRQS(J2)
254:                      BADTRIPLE=.TRUE.250:                      BADTRIPLE=.TRUE.
255:                      EXIT251:                      EXIT
256:                   ELSE252:                   ELSE
257:                      DUMMY=DUMMY+LOG(FRQS(J2))253:                      DUMMY=DUMMY+LOG(FRQS(J2))
258:                   ENDIF254:                   ENDIF
259:                ENDDO255:                ENDDO
260:                IF (RIGIDINIT) THEN256:                NEWNEGEIG=FRQS(NFRQS)
261:                   NEWNEGEIG=FRQS(DEGFREEDOMS) 
262:                ELSE 
263:                   NEWNEGEIG=FRQS(NFRQS) 
264:                ENDIF 
265:             ENDIF257:             ENDIF
266:          ENDIF258:          ENDIF
267: C259: C
268: C  Now we store the transition state coordinates.260: C  Now we store the transition state coordinates.
269: C261: C
270:          IF (MACHINE) THEN262:          IF (MACHINE) THEN
271:             READ(1) (NEWPOINTSTS(J2),J2=1,NVARS)  263:             READ(1) (NEWPOINTSTS(J2),J2=1,NVARS)  
272:          ELSE264:          ELSE
273:             READ(1,*) (NEWPOINTSTS(J2),J2=1,NVARS)265:             READ(1,*) (NEWPOINTSTS(J2),J2=1,NVARS)
274:          ENDIF266:          ENDIF


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hdiff - version: 2.1.0