hdiff output

r31321/MLQ.f90 2016-10-15 15:30:12.061216143 +0100 r31320/MLQ.f90 2016-10-15 15:30:12.581223081 +0100
138:    DUMMY1=DUMMY1+X(J1)**2138:    DUMMY1=DUMMY1+X(J1)**2
139: ENDDO139: ENDDO
140: 140: 
141: ENERGY=ENERGY/MLQDATA + MLQLAMBDA*DUMMY1141: ENERGY=ENERGY/MLQDATA + MLQLAMBDA*DUMMY1
142: ! IF (DEBUG) WRITE(*,'(A,G20.10)') 'MLQ> objective function=',ENERGY142: ! IF (DEBUG) WRITE(*,'(A,G20.10)') 'MLQ> objective function=',ENERGY
143: 143: 
144: IF (MLQPROB) THEN144: IF (MLQPROB) THEN
145: !    CLOSE(LUNIT)145: !    CLOSE(LUNIT)
146: !    WRITE(*,'(A)') ' MLQ> predicted probabilities written to file probabilities'146: !    WRITE(*,'(A)') ' MLQ> predicted probabilities written to file probabilities'
147: !    PRINT '(A)',' MLQ> finished writing probabilities'147: !    PRINT '(A)',' MLQ> finished writing probabilities'
148:    CALL ROCMLQ(PSAVE,AREA)148:    CALL ROC(PSAVE,AREA)
149:    PRINT '(A,2G20.10)','energy, AUC=',ENERGY,AREA149:    PRINT '(A,2G20.10)','energy, AUC=',ENERGY,AREA
150: ENDIF150: ENDIF
151: 151: 
152: IF (GTEST) V(1:NMLQ)=V(1:NMLQ)/MLQDATA 152: IF (GTEST) V(1:NMLQ)=V(1:NMLQ)/MLQDATA 
153: IF (GTEST) V(1:NMLQ)=V(1:NMLQ) + 2.0D0*MLQLAMBDA*X(1:NMLQ)153: IF (GTEST) V(1:NMLQ)=V(1:NMLQ) + 2.0D0*MLQLAMBDA*X(1:NMLQ)
154: !154: !
155: ! Symmetrise Hessian here155: ! Symmetrise Hessian here
156: !156: !
157: IF (SECT) HESS(1:NMLQ,1:NMLQ)=HESS(1:NMLQ,1:NMLQ)/MLQDATA157: IF (SECT) HESS(1:NMLQ,1:NMLQ)=HESS(1:NMLQ,1:NMLQ)/MLQDATA
158: IF (SECT) THEN158: IF (SECT) THEN


r31321/potential.f 2016-10-15 15:30:12.329219719 +0100 r31320/potential.f 2016-10-15 15:30:12.845226601 +0100
494: 494: 
495: 495: 
496:          ELSE IF (VARIABLES) THEN496:          ELSE IF (VARIABLES) THEN
497: 497: 
498:             IF (MLPB3T) THEN498:             IF (MLPB3T) THEN
499:                CALL MLPB3(COORDS, VNEW, ENERGY, GTEST, STEST)499:                CALL MLPB3(COORDS, VNEW, ENERGY, GTEST, STEST)
500:             ELSEIF (MLP3T) THEN500:             ELSEIF (MLP3T) THEN
501:                CALL MLP3(COORDS, VNEW, ENERGY, GTEST, STEST)501:                CALL MLP3(COORDS, VNEW, ENERGY, GTEST, STEST)
502:             ELSEIF (MLQT) THEN502:             ELSEIF (MLQT) THEN
503:                CALL MLQ(COORDS, VNEW, ENERGY, GTEST, STEST)503:                CALL MLQ(COORDS, VNEW, ENERGY, GTEST, STEST)
504: !               DIFF=1.0D-4504:                DIFF=1.0D-4
505: !               PRINT*,'analytic and numerical gradients:'505:                PRINT*,'analytic and numerical gradients:'
506: !               IF (.NOT.(ALLOCATED(HESS))) ALLOCATE(HESS(NMLQ,NMLQ))506:                IF (.NOT.(ALLOCATED(HESS))) ALLOCATE(HESS(NMLQ,NMLQ))
507: !               CALL MLQ(COORDS, VNEW, ENERGY, .TRUE., .TRUE.)507:                CALL MLQ(COORDS, VNEW, ENERGY, .TRUE., .TRUE.)
508: !               PRINT '(A,I8)','SIZE(HESS)=',SIZE(HESS)508:                PRINT '(A,I8)','SIZE(HESS)=',SIZE(HESS)
509: !               HESSDUM(1:NMLQ,1:NMLQ)=HESS(1:NMLQ,1:NMLQ)509:                HESSDUM(1:NMLQ,1:NMLQ)=HESS(1:NMLQ,1:NMLQ)
510: !               DO J1=1,NATOMS510:                DO J1=1,NATOMS
511: !                  COORDS(J1)=COORDS(J1)+DIFF511:                   COORDS(J1)=COORDS(J1)+DIFF
512: !                  CALL MLQ(COORDS,VPLUS,EPLUS,.FALSE.,.FALSE.)512:                   CALL MLQ(COORDS,VPLUS,EPLUS,.FALSE.,.FALSE.)
513: !                  COORDS(J1)=COORDS(J1)-2.0D0*DIFF513:                   COORDS(J1)=COORDS(J1)-2.0D0*DIFF
514: !                  CALL MLQ(COORDS,VMINUS,EMINUS,.FALSE.,.FALSE.)514:                   CALL MLQ(COORDS,VMINUS,EMINUS,.FALSE.,.FALSE.)
515: !                  COORDS(J1)=COORDS(J1)+DIFF515:                   COORDS(J1)=COORDS(J1)+DIFF
516: !                  WRITE(*,'(A,I5,2F20.10)') 'anal and num ',J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)516:                   WRITE(*,'(A,I5,2F20.10)') 'anal and num ',J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)
517: !               ENDDO517:                ENDDO
518: !               PRINT*,'analytic and numerical second derivatives:'518:                PRINT*,'analytic and numerical second derivatives:'
519: !               DO J1=1,NATOMS519:                DO J1=1,NATOMS
520: !                  COORDS(J1)=COORDS(J1)+DIFF520:                   COORDS(J1)=COORDS(J1)+DIFF
521: !                  CALL MLQ(COORDS,VPLUS,EPLUS,.TRUE.,.FALSE.)521:                   CALL MLQ(COORDS,VPLUS,EPLUS,.TRUE.,.FALSE.)
522: !                  COORDS(J1)=COORDS(J1)-2.0D0*DIFF522:                   COORDS(J1)=COORDS(J1)-2.0D0*DIFF
523: !                  CALL MLQ(COORDS,VMINUS,EMINUS,.TRUE.,.FALSE.)523:                   CALL MLQ(COORDS,VMINUS,EMINUS,.TRUE.,.FALSE.)
524: !                  COORDS(J1)=COORDS(J1)+DIFF524:                   COORDS(J1)=COORDS(J1)+DIFF
525: !                  DO J2=1,NATOMS525:                   DO J2=1,NATOMS
526: !                     IF ((ABS(HESS(J1,J2)).NE.0.0D0).AND. 526:                      IF ((ABS(HESS(J1,J2)).NE.0.0D0).AND. 
527: !     &                   (ABS(100.0D0*(HESS(J1,J2)-(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF))/HESS(J1,J2)).GT.1.0D0)) THEN527:      &                   (ABS(100.0D0*(HESS(J1,J2)-(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF))/HESS(J1,J2)).GT.1.0D0)) THEN
528: !                     WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF),'   X'528:                      WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF),'   X'
529: !                     ELSE529:                      ELSE
530: !                        WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF)530:                         WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF)
531: !                     ENDIF531:                      ENDIF
532: !                  ENDDO532:                   ENDDO
533: !               ENDDO533:                ENDDO
534: !               STOP534:                STOP
535:             ELSE535:             ELSE
536:                CALL FUNCTIONAL( COORDS, VNEW, ENERGY, GTEST, STEST)536:                CALL FUNCTIONAL( COORDS, VNEW, ENERGY, GTEST, STEST)
537:             ENDIF537:             ENDIF
538:             IF (PTEST.OR.MLPPROB.OR.MLQPROB) THEN538:             IF (PTEST.OR.MLPPROB.OR.MLQPROB) THEN
539:                 WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '539:                 WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '
540:                 WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '540:                 WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '
541:             ENDIF541:             ENDIF
542: !           IF (MLPPROB) STOP542: !           IF (MLPPROB) STOP
543:             ! CALL CTEST(NATOMS, COORDS, VNEW, ENERGY, GTEST, STEST)543:             ! CALL CTEST(NATOMS, COORDS, VNEW, ENERGY, GTEST, STEST)
544:             ! CALL TWODFUNC(COORDS,VNEW,ENERGY,GTEST,STEST)544:             ! CALL TWODFUNC(COORDS,VNEW,ENERGY,GTEST,STEST)


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hdiff - version: 2.1.0