hdiff output

r30183/finalio.f90 2016-07-06 15:37:00.464372570 +0100 r30182/finalio.f90 2016-07-06 15:37:00.860377959 +0100
336:            IF(INFO /= 0) THEN336:            IF(INFO /= 0) THEN
337:               WRITE(MYUNIT,'(A,I2)') &337:               WRITE(MYUNIT,'(A,I2)') &
338:                    'finalio> ***WARNING*** DSYEV error status', INFO338:                    'finalio> ***WARNING*** DSYEV error status', INFO
339:            ENDIF339:            ENDIF
340:            J3=0340:            J3=0
341:            WRITE(MYUNIT,'(A,I6,A)',ADVANCE='NO') &341:            WRITE(MYUNIT,'(A,I6,A)',ADVANCE='NO') &
342:                 'finalio> ',3*NATOMS,' Hessian eigenvalues:'342:                 'finalio> ',3*NATOMS,' Hessian eigenvalues:'
343:            DO J2=1,3*NATOMS343:            DO J2=1,3*NATOMS
344:               WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)344:               WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)
345:               IF(EVALS(J2) < - ABS(HESS_EIGEN_TOL)) THEN345:               IF(EVALS(J2) < - ABS(HESS_EIGEN_TOL)) THEN
346:                  WRITE(MYUNIT,*) 
347:                  WRITE(MYUNIT,'(A)') &346:                  WRITE(MYUNIT,'(A)') &
348:                       'finalio> WARNING: -ve eigenvalue => skipping!'347:                       'finalio> WARNING: -ve eigenvalue => skipping!'
349:                  CYCLE savemin348:                  CYCLE savemin
350:               ELSEIF(ABS(EVALS(J2)) < ABS(HESS_EIGEN_TOL)) THEN 349:               ELSEIF(ABS(EVALS(J2)) < HESS_EIGEN_TOL) THEN 
351:                  J3=J3+1350:                  J3=J3+1
352:               ENDIF351:               ENDIF
353:            ENDDO352:            ENDDO
354:            WRITE(MYUNIT,*)353:            WRITE(MYUNIT,*)
355:            IF(J3 /= NUM_ZERO_EVS) THEN354:            IF(J3 /= NUM_ZERO_EVS) THEN
356:               WRITE(MYUNIT,'(A,I6)') &355:               WRITE(MYUNIT,'(A,I6)') &
357:                    'finalio> WARNING: Unexpected number of zero evals ',J3356:                    'finalio> WARNING: Unexpected number of zero evals ',J2
358:            ELSE357:            ELSE
359:               WRITE(MYUNIT,'(A,I6,A)') &358:               WRITE(MYUNIT,'(A,I6,A)') &
360:                    'finalio> Detected ', J3,' zero eigenvalues.'359:                    'finalio> Detected ', J3,' zero eigenvalues.'
361:            ENDIF360:            ENDIF
362:            ! Log prod. of frequencies is log prod. of sqrt of evals 361:            ! Log prod. of frequencies is log prod. of sqrt of evals 
363:            LOG_PROD = &362:            LOG_PROD = &
364:                 SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))363:                 SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))
365:            WRITE(MYUNIT,'(A,I6,A,G20.10)') &364:            WRITE(MYUNIT,'(A,I6,A,G20.10)') &
366:                 'finalio> Log product of ', &365:                 'finalio> Log product of ', &
367:                 3*NATOMS-NUM_ZERO_EVS,&366:                 3*NATOMS-NUM_ZERO_EVS,&


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hdiff - version: 2.1.0