hdiff output

r30108/finalio.f90 2016-03-16 18:33:14.390863705 +0000 r30107/finalio.f90 2016-03-16 18:33:14.782867736 +0000
247:               CALL MASSWT() ! Weight the Hessian by mass. 247:               CALL MASSWT() ! Weight 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('N','U',3*NATOMS,HESS,3*NATOMS,EVALS,&
252:                    WORK,9*NATOMS,INFO)252:                    WORK,9*NATOMS,INFO)
253:               IF(INFO /= 0) THEN253:               IF(INFO /= 0) THEN
254:                  WRITE(MYUNIT,'(A,I2)') &254:                  WRITE(MYUNIT,'(A,I2)') &
255:                       'finalio> ***WARNING*** DSYEV error status', INFO255:                       'finalio> ***WARNING*** DSYEV error status', INFO
256:               ENDIF256:               ENDIF
257:               J3=0257:               WRITE(MYUNIT,'(A)',ADVANCE='NO') 'finalio> Eigenvalues:'
258:               WRITE(MYUNIT,'(A,I6,A)',ADVANCE='NO') & 
259:                    'finalio> ',3*NATOMS,' Hessian eigenvalues:' 
260:               DO J2=1,3*NATOMS258:               DO J2=1,3*NATOMS
261:                  WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)259:                  WRITE(MYUNIT,'(1X, E12.5E2)',ADVANCE='NO') EVALS(J2)
262:                  IF(ABS(EVALS(J2)) < 1.0D-3) J3=J3+1 
263:               ENDDO260:               ENDDO
264:               WRITE(MYUNIT,*)261:               WRITE(MYUNIT,*)
265:               IF(J3 /= NUM_ZERO_EVS) THEN 
266:                  WRITE(MYUNIT,'(A,I6)') & 
267:                       'finalio> WARNING: Unexpected number of zero evals ',J2 
268:               ELSE 
269:                  WRITE(MYUNIT,'(A,I6,A)') & 
270:                       'finalio> Detected ', J3,' zero eigenvalues.' 
271:               ENDIF 
272:               ! Log prod. of frequencies is log prod. of sqrt of evals 262:               ! Log prod. of frequencies is log prod. of sqrt of evals 
273:               LOG_PROD = &263:               LOG_PROD = &
274:                    SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))264:                    SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))
275:               WRITE(MYUNIT,'(A,I6,A,G20.10)') &265:               WRITE(MYUNIT,'(A,G20.10)') &
276:                    'finalio> Log product of ', &266:                    'finalio> Log product of non-zero eigenvalues: ', &
277:                    3*NATOMS-NUM_ZERO_EVS,& 
278:                    ' non-zero eigenvalues: ', & 
279:                    LOG_PROD267:                    LOG_PROD
280:               CALL MYINERTIA(QMINP(J1,1:3*NATOMS),ITDET)268:               CALL MYINERTIA(QMINP(J1,1:3*NATOMS),ITDET)
281:               WRITE(MYUNIT,'(A,G20.10)') &269:               WRITE(MYUNIT,'(A,G20.10)') &
282:                    'finalio> Determinant of inertia tensor: ', ITDET270:                    'finalio> Determinant of inertia tensor: ', ITDET
283:               WRITE(MYUNIT2, '(2F20.10,I6,1X,E15.8E2)') &271:               WRITE(MYUNIT2, '(2F20.10,I6,1X,E15.8E2)') &
284:                    EDUMMY, LOG_PROD, NSYMOPS, ITDET272:                    EDUMMY, LOG_PROD, NSYMOPS, ITDET
285:               !273:               !
286:            ENDIF274:            ENDIF
287:            !275:            !
288:         ELSE ! <ds656276:         ELSE ! <ds656


r30108/MLJ.f90 2016-03-16 18:33:14.194861690 +0000 r30107/MLJ.f90 2016-03-16 18:33:14.582865680 +0000
163:                                 !                                163:                                 !                                
164:                                 ! Off-diagonal blocks acquire 164:                                 ! Off-diagonal blocks acquire 
165:                                 ! contribution from only one165:                                 ! contribution from only one
166:                                 ! pair (J1,J2) in pairwise-additive 166:                                 ! pair (J1,J2) in pairwise-additive 
167:                                 ! potentials, so no  167:                                 ! potentials, so no  
168:                                 ! accumulation is needed 168:                                 ! accumulation is needed 
169:                                 ! (just value assignment).169:                                 ! (just value assignment).
170:                                 !170:                                 !
171:                                 DUMMY = -DUMMY171:                                 DUMMY = -DUMMY
172:                                 HESS(J13+I, J23+J) = DUMMY172:                                 HESS(J13+I, J23+J) = DUMMY
173:                                 HESS(J23+J, J13+I) = DUMMY 173:                                 HESS(J23+I, J13+J) = DUMMY 
174:                                 ! imposed symmetry 174:                                 ! imposed symmetry 
175:                                 !175:                                 !
176:                                 IF(I .NE. J) THEN ! Use symmetry of DUMMY w.r.t. K,L.176:                                 IF(I .NE. J) THEN ! Use symmetry of DUMMY w.r.t. K,L.
177:                                    HESS(J13+J, J23+I) = DUMMY177:                                    HESS(J13+J, J23+I) = DUMMY
178:                                    HESS(J23+I, J13+J) = DUMMY178:                                    HESS(J23+I, J13+J) = DUMMY
179:                                 ENDIF179:                                 ENDIF
180:                                 !180:                                 !
181:                              ENDDO181:                              ENDDO
182:                           ENDDO182:                           ENDDO
183:                           !183:                           !


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hdiff - version: 2.1.0