hdiff output

r30103/finalio.f90 2016-03-16 18:34:07.503409854 +0000 r30102/finalio.f90 2016-03-16 18:34:07.699411870 +0000
237:               IF (ALLOCATED(HESS)) DEALLOCATE(HESS)237:               IF (ALLOCATED(HESS)) DEALLOCATE(HESS)
238:               ALLOCATE(HESS(3*NATOMS,3*NATOMS))238:               ALLOCATE(HESS(3*NATOMS,3*NATOMS))
239:               IF(NSPECIES(0)>1) & ! ds656> this also sets ATMASS239:               IF(NSPECIES(0)>1) & ! ds656> this also sets ATMASS
240:                    CALL SET_ATOMLISTS(QMINT(J1,1:NATOMS),1)240:                    CALL SET_ATOMLISTS(QMINT(J1,1:NATOMS),1)
241:               CALL POTENTIAL(QMINP(J1,1:3*NATOMS), EVALS, EDUMMY, &241:               CALL POTENTIAL(QMINP(J1,1:3*NATOMS), EVALS, EDUMMY, &
242:                    .TRUE., .TRUE.) ! EVALS is dummy for gradient here242:                    .TRUE., .TRUE.) ! EVALS is dummy for gradient here
243:               IF(ABS(EDUMMY-QMIN(J1)) > ECONV) THEN243:               IF(ABS(EDUMMY-QMIN(J1)) > ECONV) THEN
244:                  WRITE(MYUNIT,'(A)') &244:                  WRITE(MYUNIT,'(A)') &
245:                       'finalio> WARNING: Unexpected energy value!'245:                       'finalio> WARNING: Unexpected energy value!'
246:               ENDIF246:               ENDIF
247:               CALL MASSWT() ! Weight the Hessian by mass. 247:               CALL MASSWT() ! Weigh the Hessian by mass. 
248:               !248:               !
249:               WRITE(MYUNIT, '(A,I6)') &249:               WRITE(MYUNIT, '(A,I6)') &
250:                    'finalio> Using DSYEV to calculate Hessian eigenvalues for minimum ', J1250:                    'finalio> Using DSYEV to calculate Hessian eigenvalues for minimum ', J1
251:               CALL DSYEV('N','U',3*NATOMS,HESS,3*NATOMS,EVALS,&251:               CALL DSYEV('V','U',3*NATOMS,HESS,3*NATOMS,EVALS,&
252:                    WORK,9*NATOMS,INFO)252:                    WORK,9*NATOMS,INFO)
253:               IF(INFO /= 0) THEN 
254:                  WRITE(MYUNIT,'(A,I2)') & 
255:                       'finalio> ***WARNING*** DSYEV error status', INFO 
256:               ENDIF 
257:               WRITE(MYUNIT,'(A)',ADVANCE='NO') 'finalio> Eigenvalues:'253:               WRITE(MYUNIT,'(A)',ADVANCE='NO') 'finalio> Eigenvalues:'
258:               DO J2=1,3*NATOMS254:               DO J2=1,3*NATOMS
259:                  WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)255:                  WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)
260:               ENDDO256:               ENDDO
261:               WRITE(MYUNIT,*)257:               WRITE(MYUNIT,*)
262:               ! Log prod. of frequencies is log prod. of sqrt of evals 258:               ! Log prod. of frequencies is log prod. of sqrt of evals 
263:               LOG_PROD = &259:               LOG_PROD = &
264:                    SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))260:                    SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))
265:               WRITE(MYUNIT,'(A,G20.10)') &261:               WRITE(MYUNIT,'(A,G20.10)') &
266:                    'finalio> Log product of non-zero eigenvalues: ', &262:                    'finalio> Log product of non-zero eigenvalues: ', &


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hdiff - version: 2.1.0