hdiff output

r32150/ljadd.f 2017-03-21 12:30:09.770218092 +0000 r32149/ljadd.f 2017-03-21 12:30:10.242224394 +0000
707:             DUMMYX=DUMMYX+XMUL2*(X(J3-2)-X(J2-2))707:             DUMMYX=DUMMYX+XMUL2*(X(J3-2)-X(J2-2))
708:             DUMMYY=DUMMYY+XMUL2*(X(J3-1)-X(J2-1))708:             DUMMYY=DUMMYY+XMUL2*(X(J3-1)-X(J2-1))
709:             DUMMYZ=DUMMYZ+XMUL2*(X(J3)  -X(J2))709:             DUMMYZ=DUMMYZ+XMUL2*(X(J3)  -X(J2))
710:          ENDDO710:          ENDDO
711:          V(J3-2)=DUMMYX+GEXTRA(J3-2)711:          V(J3-2)=DUMMYX+GEXTRA(J3-2)
712:          V(J3-1)=DUMMYY+GEXTRA(J3-1)712:          V(J3-1)=DUMMYY+GEXTRA(J3-1)
713:          V(J3)=DUMMYZ+GEXTRA(J3)713:          V(J3)=DUMMYZ+GEXTRA(J3)
714:       ENDDO714:       ENDDO
715: 715: 
716:       IF (.NOT.STEST) RETURN716:       IF (.NOT.STEST) RETURN
717:       PRINT *,'ERROR *** second derivatives not yet coded' 
718:       STOP 
719:       CALL LJADDS4(G,F,R2,R14,R8,X,N,LJADDATTLOCAL)717:       CALL LJADDS4(G,F,R2,R14,R8,X,N,LJADDATTLOCAL)
720: ! 
721: ! Now we need to add the extra terms. 
722: ! 
723: 718: 
724:       RETURN719:       RETURN
725:       END720:       END
726: C*****************************************************************************721: C*****************************************************************************
727: 722: 
728:       SUBROUTINE LJADDS4(G,F,R2,R14,R8,X,N,LJADDATTLOCAL)723:       SUBROUTINE LJADDS4(G,F,R2,R14,R8,X,N,LJADDATTLOCAL)
729:       USE MODHESS724:       USE MODHESS
730:       USE KEY, ONLY : LJADDREP, LJADDATT, NADDTARGET725:       USE KEY, ONLY : LJADDREP, LJADDATT, NADDTARGET
731:       IMPLICIT NONE726:       IMPLICIT NONE
732:       INTEGER N, J1, J2, J3, J4, J5, J6, MJ1, MJ2727:       INTEGER N, J1, J2, J3, J4, J5, J6, MJ1, MJ2


r32150/ncutils.f90 2017-03-21 12:30:09.534214940 +0000 r32149/ncutils.f90 2017-03-21 12:30:10.006221243 +0000
2479:               ENDIF2479:               ENDIF
2480:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)2480:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)
2481:               IF (HESSDUMPT) THEN2481:               IF (HESSDUMPT) THEN
2482:                  LUNIT=GETUNIT()2482:                  LUNIT=GETUNIT()
2483:                  OPEN(LUNIT,FILE='minhess.plus',STATUS='UNKNOWN',POSITION ='APPEND')2483:                  OPEN(LUNIT,FILE='minhess.plus',STATUS='UNKNOWN',POSITION ='APPEND')
2484:                  WRITE(LUNIT,'(6G20.10)') HESS(1:3*NATOMS,1:3*NATOMS)2484:                  WRITE(LUNIT,'(6G20.10)') HESS(1:3*NATOMS,1:3*NATOMS)
2485:                  CLOSE(LUNIT)2485:                  CLOSE(LUNIT)
2486:               ENDIF2486:               ENDIF
2487:               CALL DSYEV('N','U',3*NATOMS,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)2487:               CALL DSYEV('N','U',3*NATOMS,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)
2488:               IF (DIAG(1).LT.DIAG(3*NATOMS)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,3*NATOMS,3*NATOMS)2488:               IF (DIAG(1).LT.DIAG(3*NATOMS)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,3*NATOMS,3*NATOMS)
2489:               WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)2489:            ENDIF
 2490:            WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)
 2491:            IF (SDT.OR.TTM3T) THEN
 2492:               ! Surely this is nonsense? We can't have SDT and GTHOMSONT both true at the same time???
 2493:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 2494:            ELSEIF (BOWMANT) THEN
 2495:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 2496:            ELSE
 2497:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
2490:            ENDIF2498:            ENDIF
2491:            2499:            
2492:         ELSE2500:         ELSE
2493:            CALL SYMMETRY(HORDER,.FALSE.,QMIN,INERTIA)2501:            CALL SYMMETRY(HORDER,.FALSE.,QMIN,INERTIA)
2494:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP2502:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP
2495:            IF (.NOT.NOFRQS) THEN2503:            IF (.NOT.NOFRQS) THEN
2496:               IF (RIGIDINIT) THEN2504:               IF (RIGIDINIT) THEN
2497:                  CALL GENRIGID_EIGENVALUES(QMIN, ATMASS, DIAG, INFO)2505:                  CALL GENRIGID_EIGENVALUES(QMIN, ATMASS, DIAG, INFO)
2498: 2506: 
2499:                  IF (DIAG(1).LT.DIAG(DEGFREEDOMS)) THEN2507:                  IF (DIAG(1).LT.DIAG(DEGFREEDOMS)) THEN
2848:                     LUNIT=GETUNIT()2856:                     LUNIT=GETUNIT()
2849:                     OPEN(LUNIT,FILE='tshess',STATUS='UNKNOWN',POSITION ='APPEND')2857:                     OPEN(LUNIT,FILE='tshess',STATUS='UNKNOWN',POSITION ='APPEND')
2850:                     WRITE(LUNIT,'(6G20.10)') HESS(1:3*NATOMS,1:3*NATOMS)2858:                     WRITE(LUNIT,'(6G20.10)') HESS(1:3*NATOMS,1:3*NATOMS)
2851:                     CLOSE(LUNIT)2859:                     CLOSE(LUNIT)
2852:                  ENDIF2860:                  ENDIF
2853:               CALL DSYEV('N','U',3*NATOMS,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)2861:               CALL DSYEV('N','U',3*NATOMS,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)
2854:               IF (DIAG(1).LT.DIAG(3*NATOMS)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,3*NATOMS,3*NATOMS)2862:               IF (DIAG(1).LT.DIAG(3*NATOMS)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,3*NATOMS,3*NATOMS)
2855:               IF (DIAG(3*NATOMS) < 0.0) THEN2863:               IF (DIAG(3*NATOMS) < 0.0) THEN
2856:                  DIAG(2*NATOMS) = DIAG(3*NATOMS)2864:                  DIAG(2*NATOMS) = DIAG(3*NATOMS)
2857:               ENDIF2865:               ENDIF
2858:               WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)2866: 
 2867:            ENDIF
 2868:            WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)
 2869:            IF (SDT.OR.TTM3T) THEN
 2870:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 2871:            ELSEIF (BOWMANT) THEN
 2872:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 2873:            ELSE
 2874:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
2859:            ENDIF2875:            ENDIF
 2876: 
2860:         ELSE2877:         ELSE
2861:            CALL SYMMETRY(HORDER,.FALSE.,QTS,INERTIA)2878:            CALL SYMMETRY(HORDER,.FALSE.,QTS,INERTIA)
2862:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP2879:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP
2863:            IF (.NOT.NOFRQS) THEN2880:            IF (.NOT.NOFRQS) THEN
2864:               IF (RIGIDINIT) THEN2881:               IF (RIGIDINIT) THEN
2865: ! hk286 - TS is recorded in rigid body coordinates2882: ! hk286 - TS is recorded in rigid body coordinates
2866:                  ATOMRIGIDCOORDT = .FALSE.2883:                  ATOMRIGIDCOORDT = .FALSE.
2867:                  CALL GENRIGID_EIGENVALUES(QTS, ATMASS, DIAG, INFO)2884:                  CALL GENRIGID_EIGENVALUES(QTS, ATMASS, DIAG, INFO)
2868:                  ATOMRIGIDCOORDT = .TRUE.2885:                  ATOMRIGIDCOORDT = .TRUE.
2869:                  IF (DIAG(1).LT.DIAG(DEGFREEDOMS)) THEN2886:                  IF (DIAG(1).LT.DIAG(DEGFREEDOMS)) THEN
3217:               ENDIF3234:               ENDIF
3218:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)3235:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)
3219:               IF (HESSDUMPT) THEN3236:               IF (HESSDUMPT) THEN
3220:                  LUNIT=GETUNIT()3237:                  LUNIT=GETUNIT()
3221:                  OPEN(LUNIT,FILE='minhess.plus',STATUS='UNKNOWN',POSITION ='APPEND')3238:                  OPEN(LUNIT,FILE='minhess.plus',STATUS='UNKNOWN',POSITION ='APPEND')
3222:                  WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)3239:                  WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)
3223:                  CLOSE(LUNIT)3240:                  CLOSE(LUNIT)
3224:               ENDIF3241:               ENDIF
3225:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)3242:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)
3226:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)3243:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)
3227:               WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS) 
3228:            ENDIF3244:            ENDIF
 3245:            WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)
 3246:            IF (SDT.OR.TTM3T) THEN
 3247:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3248:            ELSEIF (BOWMANT) THEN
 3249:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3250:            ELSE
 3251:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3252:            ENDIF
 3253:            
3229:         ELSE3254:         ELSE
3230:            IF (VARIABLES) THEN3255:            IF (VARIABLES) THEN
3231:               HORDER=13256:               HORDER=1
3232:               FPGRP='C1'3257:               FPGRP='C1'
3233:            ELSE3258:            ELSE
3234:               CALL SYMMETRY(HORDER,.FALSE.,QPLUS,INERTIA)3259:               CALL SYMMETRY(HORDER,.FALSE.,QPLUS,INERTIA)
3235:            ENDIF3260:            ENDIF
3236:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP3261:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP
3237:            IF (.NOT.NOFRQS) THEN3262:            IF (.NOT.NOFRQS) THEN
3238:               IF (RIGIDINIT) THEN3263:               IF (RIGIDINIT) THEN
3559:                     LUNIT=GETUNIT()3584:                     LUNIT=GETUNIT()
3560:                     OPEN(LUNIT,FILE='tshess',STATUS='UNKNOWN',POSITION ='APPEND')3585:                     OPEN(LUNIT,FILE='tshess',STATUS='UNKNOWN',POSITION ='APPEND')
3561:                     WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)3586:                     WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)
3562:                     CLOSE(LUNIT)3587:                     CLOSE(LUNIT)
3563:                  ENDIF3588:                  ENDIF
3564:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)3589:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)
3565:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)3590:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)
3566:               IF (DIAG(3*NATOMS) < 0.0) THEN3591:               IF (DIAG(3*NATOMS) < 0.0) THEN
3567:                  DIAG(2*NATOMS) = DIAG(3*NATOMS)3592:                  DIAG(2*NATOMS) = DIAG(3*NATOMS)
3568:               ENDIF3593:               ENDIF
3569:               WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)3594: 
 3595:            ENDIF
 3596:            WRITE(88,'(3G20.10)') (1.0D10, J2=1, NATOMS)
 3597:            IF (SDT.OR.TTM3T) THEN
 3598:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3599:            ELSEIF (BOWMANT) THEN
 3600:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3601:            ELSE
 3602:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
3570:            ENDIF3603:            ENDIF
 3604: 
3571:         ELSE3605:         ELSE
3572:            IF (VARIABLES) THEN3606:            IF (VARIABLES) THEN
3573:               HORDER=13607:               HORDER=1
3574:               FPGRP='C1'3608:               FPGRP='C1'
3575:            ELSE3609:            ELSE
3576:               CALL SYMMETRY(HORDER,.FALSE.,QTS,INERTIA)3610:               CALL SYMMETRY(HORDER,.FALSE.,QTS,INERTIA)
3577:            ENDIF3611:            ENDIF
3578:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP3612:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP
3579:            IF (.NOT.NOFRQS) THEN3613:            IF (.NOT.NOFRQS) THEN
3580:               IF (RIGIDINIT) THEN3614:               IF (RIGIDINIT) THEN
3901:               ENDIF3935:               ENDIF
3902:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)3936:               CALL MASSWT(NATOMS,ATMASS,DUMQ,GRAD,.TRUE.)
3903:                  IF (HESSDUMPT) THEN3937:                  IF (HESSDUMPT) THEN
3904:                     LUNIT=GETUNIT()3938:                     LUNIT=GETUNIT()
3905:                     OPEN(LUNIT,FILE='minhess.minus',STATUS='UNKNOWN',POSITION ='APPEND')3939:                     OPEN(LUNIT,FILE='minhess.minus',STATUS='UNKNOWN',POSITION ='APPEND')
3906:                     WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)3940:                     WRITE(LUNIT,'(6G20.10)') HESS(1:NOPT,1:NOPT)
3907:                     CLOSE(LUNIT)3941:                     CLOSE(LUNIT)
3908:                  ENDIF3942:                  ENDIF
3909:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)3943:               CALL DSYEV('N','U',NOPT,HESS,SIZE(HESS,1),DIAG,TEMPA,9*NATOMS,INFO)
3910:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)3944:               IF (DIAG(1).LT.DIAG(NOPT)) CALL EIGENSORT_VAL_ASC(DIAG,HESS,NOPT,NOPT)
 3945:            ENDIF
3911:            ! hk2863946:            ! hk286
3912:               WRITE(88,'(3G20.10)') (1.0D10,J2=1,NATOMS)3947:            WRITE(88,'(3G20.10)') (1.0D10,J2=1,NATOMS)
 3948:            IF (SDT.OR.TTM3T) THEN
 3949:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3950:            ELSEIF (BOWMANT) THEN
 3951:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
 3952:            ELSE
 3953:               WRITE(88,'(3G20.10)') (DIAG(J2)*FRQCONV2,J2=1,2*NATOMS)
3913:            ENDIF3954:            ENDIF
3914:         ELSE3955:         ELSE
3915:            IF (VARIABLES) THEN3956:            IF (VARIABLES) THEN
3916:               HORDER=13957:               HORDER=1
3917:               FPGRP='C1'3958:               FPGRP='C1'
3918:            ELSE3959:            ELSE
3919:               CALL SYMMETRY(HORDER,.FALSE.,QMINUS,INERTIA)3960:               CALL SYMMETRY(HORDER,.FALSE.,QMINUS,INERTIA)
3920:            ENDIF3961:            ENDIF
3921:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP3962:            WRITE(88,'(I6,1X,A4)') HORDER,FPGRP
3922:            IF (.NOT.NOFRQS) THEN3963:            IF (.NOT.NOFRQS) THEN


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hdiff - version: 2.1.0