hdiff output

r33148/dumpit.f 2017-08-09 12:30:12.480695607 +0100 r33147/dumpit.f 2017-08-09 12:30:13.972715625 +0100
 72:          ENDIF 72:          ENDIF
 73:       ENDIF 73:       ENDIF
 74:       IF (PV) WRITE(3,'(A,3F20.10)') 'PV ',PRESS,PVCONV,PVTOL 74:       IF (PV) WRITE(3,'(A,3F20.10)') 'PV ',PRESS,PVCONV,PVTOL
 75:       IF (PUSHOFF.NE.0.01D0) WRITE(3,'(A,T15,F20.10)') 'PUSHOFF',PUSHOFF 75:       IF (PUSHOFF.NE.0.01D0) WRITE(3,'(A,T15,F20.10)') 'PUSHOFF',PUSHOFF
 76:       IF (DFTBT) WRITE(3,'(A)') 'DFTB' 76:       IF (DFTBT) WRITE(3,'(A)') 'DFTB'
 77:       IF (CADPAC) WRITE(3,'(A,A,A)') 'CADPAC ',SYS,EDITIT 77:       IF (CADPAC) WRITE(3,'(A,A,A)') 'CADPAC ',SYS,EDITIT
 78:       IF (GAMESSUS) WRITE(3,'(A,A,A)') 'GAMESS-US ',SYS,EDITIT 78:       IF (GAMESSUS) WRITE(3,'(A,A,A)') 'GAMESS-US ',SYS,EDITIT
 79:       IF (GAMESSUK) WRITE(3,'(A,A,A)') 'GAMESS-UK ',SYS,EDITIT 79:       IF (GAMESSUK) WRITE(3,'(A,A,A)') 'GAMESS-UK ',SYS,EDITIT
 80:       IF (GAUSSIAN) WRITE(3,'(A)') 'GAUSSIAN' 80:       IF (GAUSSIAN) WRITE(3,'(A)') 'GAUSSIAN'
 81:       IF (GAUSSIAN03) WRITE(3,'(A)') 'GAUSSIAN03' 81:       IF (GAUSSIAN03) WRITE(3,'(A)') 'GAUSSIAN03'
 82:       IF (GAUSSIAN09) WRITE(3,'(A)') 'GAUSSIAN09' 
 83:       IF (ONETEP) THEN 82:       IF (ONETEP) THEN
 84:          IF (DFTP) THEN 83:          IF (DFTP) THEN
 85:             WRITE(3,'(A,A)') 'ONETEP ',ONETEPJOB 84:             WRITE(3,'(A,A)') 'ONETEP ',ONETEPJOB
 86:          ELSE 85:          ELSE
 87:             WRITE(3,'(A,A)') 'ONETEPC ',ONETEPJOB 86:             WRITE(3,'(A,A)') 'ONETEPC ',ONETEPJOB
 88:          ENDIF 87:          ENDIF
 89:       ENDIF 88:       ENDIF
 90:       IF (CASTEP) THEN 89:       IF (CASTEP) THEN
 91:          IF (DFTP) THEN 90:          IF (DFTP) THEN
 92:             WRITE(3,'(A,A)') 'CASTEP ',CASTEPJOB 91:             WRITE(3,'(A,A)') 'CASTEP ',CASTEPJOB


r33148/key.f90 2017-08-09 12:30:12.708698670 +0100 r33147/key.f90 2017-08-09 12:30:14.572723675 +0100
 46:      &        INSTANTONRATET,RINGPOLYMERT, SDT, BOWMANT, PULLT, RBSYMT, CONPOTT, GRAD4T, RPCYCLICT, RPFIXT, & 46:      &        INSTANTONRATET,RINGPOLYMERT, SDT, BOWMANT, PULLT, RBSYMT, CONPOTT, GRAD4T, RPCYCLICT, RPFIXT, &
 47:      &        CHECKCONINT, ATOMMATCHFULL, NIH2LEPST,NIHEAM7T,NIHLEPST, NIHPAIRONLYT, & 47:      &        CHECKCONINT, ATOMMATCHFULL, NIH2LEPST,NIHEAM7T,NIHLEPST, NIHPAIRONLYT, &
 48:      &        QSPCFWT, QTIP4PFT, CFUSIONT, DUMPINTXYZ, DUMPINTEOS, INTLJT, INTTST, EYTRAPT, OHCELLT, MKTRAPT, & 48:      &        QSPCFWT, QTIP4PFT, CFUSIONT, DUMPINTXYZ, DUMPINTEOS, INTLJT, INTTST, EYTRAPT, OHCELLT, MKTRAPT, &
 49:      &        INTFREEZET, LPERMDIST, CHECKNEGATIVET, CHECKOVERLAPT, ACK1, ACK2, CONDATT, USERPOTT, & 49:      &        INTFREEZET, LPERMDIST, CHECKNEGATIVET, CHECKOVERLAPT, ACK1, ACK2, CONDATT, USERPOTT, &
 50:      &        CONCUTFRACT, CONCUTABST, ENDNUMHESS2, CHARMMDFTBT, PAIRCOLOURT, REVERSEUPHILLT, WHOLEDNEB, & 50:      &        CONCUTFRACT, CONCUTABST, ENDNUMHESS2, CHARMMDFTBT, PAIRCOLOURT, REVERSEUPHILLT, WHOLEDNEB, &
 51:      &        NONEBMAX, READMASST, ONEDAPBCT, ONEDPBCT, INVTONEDPBCT, INVTTWODPBCT, TWODAPBCT, TWODPBCT, THREEDAPBCT, & 51:      &        NONEBMAX, READMASST, ONEDAPBCT, ONEDPBCT, INVTONEDPBCT, INVTTWODPBCT, TWODAPBCT, TWODPBCT, THREEDAPBCT, &
 52:      &        THREEDPBCT, FOURDAPBCT, FOURDPBCT, MODEDOWNT, CHEMSHIFT, TTM3T, & 52:      &        THREEDPBCT, FOURDAPBCT, FOURDPBCT, MODEDOWNT, CHEMSHIFT, TTM3T, &
 53:      &        NOINVERSION, INVERTPT, KNOWVECS, PMPATHT, AAORIENTT, MULTIJOBT, QUIPARGSTRT, QUIPPARAMST, HESSDUMPT, & 53:      &        NOINVERSION, INVERTPT, KNOWVECS, PMPATHT, AAORIENTT, MULTIJOBT, QUIPARGSTRT, QUIPPARAMST, HESSDUMPT, &
 54:      &        CLASSICALRATEST, TSPLITTINGT, HESSREADT, INSTANTONOPTT,INSTANTONSTARTDUMPT,VARSTEPOPTT, MOLPRO, REAXFFT, & 54:      &        CLASSICALRATEST, TSPLITTINGT, HESSREADT, INSTANTONOPTT,INSTANTONSTARTDUMPT,VARSTEPOPTT, MOLPRO, REAXFFT, &
 55:      &        EIGENONLY,OVERCONV, GLJT,CLSTRINGT,CLSTRINGTST, PHI4MODT, EX1DT, MCPATHT, MCBIAST, RPHT, TWISTT, MCPATH2T, & 55:      &        EIGENONLY,OVERCONV, GLJT,CLSTRINGT,CLSTRINGTST, PHI4MODT, EX1DT, MCPATHT, MCBIAST, RPHT, TWISTT, MCPATH2T, &
 56:      &        PBST, SSHT, GAUSSIAN03, GAUSSIAN09, CPPNEBT, CUDAT, CUDATIMET, TRUSTMODET,MODELOST, METRICTENSOR, INTSPRINGACTIVET, & 56:      &        PBST, SSHT, GAUSSIAN03, CPPNEBT, CUDAT, CUDATIMET, TRUSTMODET,MODELOST, METRICTENSOR, INTSPRINGACTIVET, &
 57:      &        PERMGUESS, QCIPERMCHECK, DUMPFRQST, MULTIPOTT, MLP3T, MLPB3T, DUMPBESTPATH, ALIGNRBST, AVOID_COLLISIONS, MLPPROB, & 57:      &        PERMGUESS, QCIPERMCHECK, DUMPFRQST, MULTIPOTT, MLP3T, MLPB3T, DUMPBESTPATH, ALIGNRBST, AVOID_COLLISIONS, MLPPROB, &
 58:      &        MALONALDEHYDE, SIO2PT, MLPNEWREG, DJWRBT, STEALTHYT, STEALTV, LJADDT, MLPB3NEWT, MLPVB3T, & 58:      &        MALONALDEHYDE, SIO2PT, MLPNEWREG, DJWRBT, STEALTHYT, STEALTV, LJADDT, MLPB3NEWT, MLPVB3T, &
 59:      &        QCIPOTT, QCIPOT2T, QCIRADSHIFTT, QCINOREPINT, QCIAMBERT, SLERPT, NOTRANSROTT, MAXGAPT, BULKBOXT, GDSQT, FLATTESTT, & 59:      &        QCIPOTT, QCIPOT2T, QCIRADSHIFTT, QCINOREPINT, QCIAMBERT, SLERPT, NOTRANSROTT, MAXGAPT, BULKBOXT, GDSQT, FLATTESTT, &
 60:      &        MLQT, MLQPROB, LJADD2T, MACROIONT, NOREGBIAS, PYADDT, PYADD2T, SANDBOXT, LJADD3T, LJADD4T, & 60:      &        MLQT, MLQPROB, LJADD2T, MACROIONT, NOREGBIAS, PYADDT, PYADD2T, SANDBOXT, LJADD3T, LJADD4T, &
 61:      &        MBPOLT, MULTIJOB_MACHINET, DUMPDATA_MACHINET, PLUSSIDET, MINUSSIDET, PUSHOPTT, MLPVB3NNT 61:      &        MBPOLT, MULTIJOB_MACHINET, DUMPDATA_MACHINET, PLUSSIDET, MINUSSIDET, PUSHOPTT, MLPVB3NNT
 62:  62: 
 63: ! sy349 > for testing the flatpath after dneb 63: ! sy349 > for testing the flatpath after dneb
 64:       !LOGICAL, ALLOCATABLE :: FLATPATHT(:) 64:       !LOGICAL, ALLOCATABLE :: FLATPATHT(:)
 65:       LOGICAL FLATPATHT 65:       LOGICAL FLATPATHT
 66:  66: 


r33148/keywords.f 2017-08-09 12:30:13.012702748 +0100 r33147/keywords.f 2017-08-09 12:30:14.804726787 +0100
254:          PVTOL=1.0D60254:          PVTOL=1.0D60
255:          PVSTEPS=100255:          PVSTEPS=100
256:          NBOXTS=1256:          NBOXTS=1
257: 257: 
258:          VARIABLES=.FALSE.258:          VARIABLES=.FALSE.
259:          NZERO=0259:          NZERO=0
260:          EVCUT=0.0D0260:          EVCUT=0.0D0
261: 261: 
262:          GAUSSIAN=.FALSE.262:          GAUSSIAN=.FALSE.
263:          GAUSSIAN03=.FALSE.263:          GAUSSIAN03=.FALSE.
264:          GAUSSIAN09=.FALSE. 
265:          CADPAC=.FALSE.264:          CADPAC=.FALSE.
266:          GAMESSUS=.FALSE.265:          GAMESSUS=.FALSE.
267:          GAMESSUK=.FALSE.266:          GAMESSUK=.FALSE.
268:          CASTEP=.FALSE.267:          CASTEP=.FALSE.
269:          CASTEPJOB=''268:          CASTEPJOB=''
270:          QCHEM=.FALSE.269:          QCHEM=.FALSE.
271:          QCHEMES=.FALSE.270:          QCHEMES=.FALSE.
272:          QCHEMESNAO=0271:          QCHEMESNAO=0
273:          QCHEMESNMO=0272:          QCHEMESNMO=0
274:          QCHEMESNZERO=0273:          QCHEMESNZERO=0
3167: ! Gaussian92 format.                                  - default FALSE3166: ! Gaussian92 format.                                  - default FALSE
3168:          ELSE IF (WORD.EQ.'GAUSSIAN') THEN3167:          ELSE IF (WORD.EQ.'GAUSSIAN') THEN
3169:             GAUSSIAN=.TRUE.3168:             GAUSSIAN=.TRUE.
3170: ! Gaussian03 interface            3169: ! Gaussian03 interface            
3171:          ElSE IF (WORD.EQ.'GAUSSIAN03') THEN3170:          ElSE IF (WORD.EQ.'GAUSSIAN03') THEN
3172:             GAUSSIAN03=.TRUE.3171:             GAUSSIAN03=.TRUE.
3173:             CALL READI(GAUSSIANCHARGE)3172:             CALL READI(GAUSSIANCHARGE)
3174:             CALL READI(GAUSSIANMULTI)3173:             CALL READI(GAUSSIANMULTI)
3175:             OPEN(LUNIT,FILE='gaussian.xyz',STATUS='REPLACE')3174:             OPEN(LUNIT,FILE='gaussian.xyz',STATUS='REPLACE')
3176:             CLOSE(LUNIT)3175:             CLOSE(LUNIT)
3177: ! Gaussian09 interface             
3178:          ElSE IF (WORD.EQ.'GAUSSIAN09') THEN 
3179:             GAUSSIAN09=.TRUE. 
3180:             CALL READI(GAUSSIANCHARGE) 
3181:             CALL READI(GAUSSIANMULTI) 
3182:             OPEN(LUNIT,FILE='gaussian.xyz',STATUS='REPLACE') 
3183:             CLOSE(LUNIT) 
3184: ! DC430 >3176: ! DC430 >
3185: 3177: 
3186:          ELSE IF (WORD .EQ. 'GB') THEN3178:          ELSE IF (WORD .EQ. 'GB') THEN
3187:             GBT   = .TRUE.3179:             GBT   = .TRUE.
3188:             RBAAT = .TRUE.3180:             RBAAT = .TRUE.
3189:             CALL READF(GBKAPPA)3181:             CALL READF(GBKAPPA)
3190:             CALL READF(GBKAPPRM)3182:             CALL READF(GBKAPPRM)
3191:             CALL READF(GBMU)3183:             CALL READF(GBMU)
3192:             CALL READF(GBNU)3184:             CALL READF(GBNU)
3193:             CALL READF(GBSIGNOT)3185:             CALL READF(GBSIGNOT)


r33148/lbfgs.f90 2017-08-09 12:30:12.248692486 +0100 r33147/lbfgs.f90 2017-08-09 12:30:13.736712458 +0100
 86:      NFAIL=0 86:      NFAIL=0
 87:      IF (FREEZENODEST) IMGFREEZE(1:NIMAGE)=.FALSE. 87:      IF (FREEZENODEST) IMGFREEZE(1:NIMAGE)=.FALSE.
 88:      BESTE=HUGE(1.0D0) 88:      BESTE=HUGE(1.0D0)
 89:  89: 
 90:      CALL CHECKINPUT 90:      CALL CHECKINPUT
 91:      IF (DEBUG) CALL DUMPFILES("b") 91:      IF (DEBUG) CALL DUMPFILES("b")
 92:      IF (DUMPNEBXYZ) CALL RWG("w",.False.,0) 92:      IF (DUMPNEBXYZ) CALL RWG("w",.False.,0)
 93: !     IF (DUMPNEBEOS) CALL WRITEPROFILE(-1)  ! sn402: moved this because we 93: !     IF (DUMPNEBEOS) CALL WRITEPROFILE(-1)  ! sn402: moved this because we
 94: !     currently don't know the energies of the images 94: !     currently don't know the energies of the images
 95:      IF (MOREPRINTING) THEN 95:      IF (MOREPRINTING) THEN
 96:           WRITE(*,'(A)') '                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images' 96:           WRITE(*,'(A)') '                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step per image'
 97:      ENDIF 97:      ENDIF
 98:      IF (PREVGRAD.LT.DNEBSWITCH) THEN 98:      IF (PREVGRAD.LT.DNEBSWITCH) THEN
 99:         CALL OLDNEBGRADIENT 99:         CALL OLDNEBGRADIENT
100:      ELSE100:      ELSE
101:         CALL NEBGRADIENT101:         CALL NEBGRADIENT
102:      ENDIF102:      ENDIF
103:     103:     
104:      IF (DUMPNEBEOS) THEN104:      IF (DUMPNEBEOS) THEN
105:         CALL DISTANCES  ! sn402: We need to know the distances between the images to write the profile105:         CALL DISTANCES  ! sn402: We need to know the distances between the images to write the profile
106:         CALL WRITEPROFILE(-1)106:         CALL WRITEPROFILE(-1)
341:         ENDDO341:         ENDDO
342: !       IF (DEBUG) PRINT '(A,G20.10)','lbfgs> DNEB force constant for image 1 is ',NEWNEBK(1)342: !       IF (DEBUG) PRINT '(A,G20.10)','lbfgs> DNEB force constant for image 1 is ',NEWNEBK(1)
343:      ENDIF343:      ENDIF
344: 344: 
345: !  SEARCHSTEP(POINT,1:D) the original unscaled step - vector length atomic degrees of freedom times number of interpolating images345: !  SEARCHSTEP(POINT,1:D) the original unscaled step - vector length atomic degrees of freedom times number of interpolating images
346: !  STEPIMAGE(J2)         length of step for image J2 before any scaling346: !  STEPIMAGE(J2)         length of step for image J2 before any scaling
347: !  STP(1:D)              a scaling factor with equal values for all entries in each interpolating image. Scales the step347: !  STP(1:D)              a scaling factor with equal values for all entries in each interpolating image. Scales the step
348: 348: 
349:      STEPTOT=0.0D0349:      STEPTOT=0.0D0
350:      DO J1=1,D350:      DO J1=1,D
351:         STEPTOT=STEPTOT+(SEARCHSTEP(POINT,J1)*STP(J1))**2351:         STEPTOT=STEPTOT+SEARCHSTEP(POINT,J1)*STP(J1)
352:      ENDDO352:      ENDDO
353:      STEPTOT=SQRT(STEPTOT)/NIMAGE353:      STEPTOT=STEPTOT/NIMAGE
354: 354: 
355:      IF (MOREPRINTING) THEN355:      IF (MOREPRINTING) THEN
356:         IF (PREVGRAD.LT.DNEBSWITCH) THEN356:         IF (PREVGRAD.LT.DNEBSWITCH) THEN
357:            WRITE(*,'(A,I6,2G20.10,F8.2,A,F8.3,2X,G18.5,A)') ' lbfgs> steps: ',NITERDONE,ETOTAL/NIMAGE,RMS,AVDEV,'%',SEPARATION, &357:            WRITE(*,'(A,I6,2G20.10,F8.2,A,F8.3,2X,G18.5,A)') ' lbfgs> steps: ',NITERDONE,ETOTAL/NIMAGE,RMS,AVDEV,'%',SEPARATION, &
358:   &                                                     STEPTOT, ' singly-nudged'358:   &                                                     STEPTOT, ' singly-nudged'
359:         ELSE359:         ELSE
360:            WRITE(*,'(A,I6,2G20.10,F8.2,A,F8.3,2X,G18.5)') ' lbfgs> steps: ',NITERDONE,ETOTAL/NIMAGE,RMS,AVDEV,'%',SEPARATION, STEPTOT360:            WRITE(*,'(A,I6,2G20.10,F8.2,A,F8.3,2X,G18.5)') ' lbfgs> steps: ',NITERDONE,ETOTAL/NIMAGE,RMS,AVDEV,'%',SEPARATION, STEPTOT
361:         ENDIF361:         ENDIF
362:         CALL FLUSH(6)362:         CALL FLUSH(6)
363:      ENDIF363:      ENDIF


r33148/potential.f 2017-08-09 12:30:13.272706258 +0100 r33147/potential.f 2017-08-09 12:30:15.040729951 +0100
3213:                   J4=3*(J4-1)+(J2-1)/9+13213:                   J4=3*(J4-1)+(J2-1)/9+1
3214:                   HGAUSS(J4,J3)=HESS(J2,J1)3214:                   HGAUSS(J4,J3)=HESS(J2,J1)
3215:                ENDDO3215:                ENDDO
3216:             ENDDO3216:             ENDDO
3217:             DO J1=1,3*NATOMS3217:             DO J1=1,3*NATOMS
3218:                DO J2=1,3*NATOMS3218:                DO J2=1,3*NATOMS
3219:                   HESS(J2,J1)=HGAUSS(J2,J1)3219:                   HESS(J2,J1)=HGAUSS(J2,J1)
3220:                ENDDO3220:                ENDDO
3221:             ENDDO3221:             ENDDO
3222:             CLOSE(15)3222:             CLOSE(15)
3223:          ELSE IF (GAUSSIAN03.OR.GAUSSIAN09) THEN3223:          ELSE IF (GAUSSIAN03) THEN
3224:             IF (GAUSSIAN03) WRITE(*,'(A)') ' potential> Calling GAUSSIAN03'3224:             WRITE(*,'(A)') ' potential> Calling GAUSSIAN03'
3225:             IF (GAUSSIAN09) WRITE(*,'(A)') ' potential> Calling GAUSSIAN09' 
3226:             CALL SYSTEM('cp gaussian.inp.pre gaussian.inp' )3225:             CALL SYSTEM('cp gaussian.inp.pre gaussian.inp' )
3227:             LUNIT=GETUNIT()3226:             LUNIT=GETUNIT()
3228:             OPEN(LUNIT,file="gaussian.inp",STATUS="OLD",POSITION="APPEND")3227:             OPEN(LUNIT,file="gaussian.inp",STATUS="OLD",POSITION="APPEND")
3229:             INQUIRE(FILE='gaussian.chk',EXIST=GAUSSIANTEST) 3228:             INQUIRE(FILE='gaussian.chk',EXIST=GAUSSIANTEST) 
3230:             IF(GAUSSIANTEST)THEN3229:             IF(GAUSSIANTEST)THEN
3231:                WRITE(LUNIT,"(A10)") "GUESS=READ"3230:                WRITE(LUNIT,"(A10)") "GUESS=READ"
3232:             ENDIF3231:             ENDIF
3233:             WRITE(LUNIT,*) ""3232:             WRITE(LUNIT,*) ""
3234:             WRITE(LUNIT,*) "OPTIM INTERFACE"3233:             WRITE(LUNIT,*) "OPTIM INTERFACE"
3235:             WRITE(LUNIT,*) ""3234:             WRITE(LUNIT,*) ""
3250:             ENDIF3249:             ENDIF
3251:             CALL SYSTEM('cat gaussian.inp.after >> gaussian.inp' )3250:             CALL SYSTEM('cat gaussian.inp.after >> gaussian.inp' )
3252:             IF (SSTEST) THEN3251:             IF (SSTEST) THEN
3253:                CALL SYSTEM('sed "s/Force/Freq=Noraman/Ig" gaussian.inp >gaussian.inp.temp')3252:                CALL SYSTEM('sed "s/Force/Freq=Noraman/Ig" gaussian.inp >gaussian.inp.temp')
3254:                CALL SYSTEM('mv gaussian.inp.temp gaussian.inp')3253:                CALL SYSTEM('mv gaussian.inp.temp gaussian.inp')
3255:             ENDIF3254:             ENDIF
3256:             INQUIRE(FILE='gaussian.out',EXIST=GAUSSIANTEST) 3255:             INQUIRE(FILE='gaussian.out',EXIST=GAUSSIANTEST) 
3257:             IF(GAUSSIANTEST) THEN3256:             IF(GAUSSIANTEST) THEN
3258:                CALL SYSTEM('mv gaussian.out gaussian.out.old')3257:                CALL SYSTEM('mv gaussian.out gaussian.out.old')
3259:             ENDIF3258:             ENDIF
3260:             IF (GAUSSIAN03) CALL SYSTEM('g03 <gaussian.inp> gaussian.out')3259:             CALL SYSTEM('g03 <gaussian.inp> gaussian.out')
3261:             IF (GAUSSIAN09) CALL SYSTEM('g09 <gaussian.inp> gaussian.out') 
3262:             IF (SSTEST) THEN3260:             IF (SSTEST) THEN
3263:                !WRITE(*,'(A)') ' potential> extract GAUSSIAN second derivatives'3261:                !WRITE(*,'(A)') ' potential> extract GAUSSIAN03 second derivatives'
3264:                J1=(1+3*NATOMS)*3*NATOMS/23262:                J1=(1+3*NATOMS)*3*NATOMS/2
3265:                IF (.NOT.ALLOCATED(HGAUSS)) ALLOCATE(HGAUSS(J1,1))3263:                IF (.NOT.ALLOCATED(HGAUSS)) ALLOCATE(HGAUSS(J1,1))
3266:                IF(MOD(J1,5)==0) then3264:                IF(MOD(J1,5)==0) then
3267:                   J1=J1/53265:                   J1=J1/5
3268:                ELSE3266:                ELSE
3269:                   J1=J1/5+13267:                   J1=J1/5+1
3270:                ENDIF3268:                ENDIF
3271:                WRITE (STRING, *) J13269:                WRITE (STRING, *) J1
3272:                STRING='grep -A' //3270:                STRING='grep -A' //
3273:      &         ADJUSTL(TRIM(STRING)) // 3271:      &         ADJUSTL(TRIM(STRING)) // 
3282:                J3=13280:                J3=1
3283:                DO J1=1,3*NATOMS3281:                DO J1=1,3*NATOMS
3284:                   DO J2=1,J13282:                   DO J2=1,J1
3285:                      HESS(J1,J2)=HGAUSS(J3,1)3283:                      HESS(J1,J2)=HGAUSS(J3,1)
3286:                      J3=J3+13284:                      J3=J3+1
3287:                      HESS(J2,J1)=HESS(J1,J2)3285:                      HESS(J2,J1)=HESS(J1,J2)
3288:                   ENDDO3286:                   ENDDO
3289:                ENDDO3287:                ENDDO
3290:             ENDIF3288:             ENDIF
3291:             IF (GTEST) THEN3289:             IF (GTEST) THEN
3292:                !WRITE(*,'(A)') ' potential> extract GAUSSIAN second derivatives'3290:                !WRITE(*,'(A)') ' potential> extract GAUSSIAN03 second derivatives'
3293:                J1=3*NATOMS3291:                J1=3*NATOMS
3294:                IF(MOD(J1,5)==0) then3292:                IF(MOD(J1,5)==0) then
3295:                   J1=J1/53293:                   J1=J1/5
3296:                ELSE3294:                ELSE
3297:                   J1=J1/5+13295:                   J1=J1/5+1
3298:                ENDIF3296:                ENDIF
3299:                WRITE (STRING, *) J13297:                WRITE (STRING, *) J1
3300:                STRING='grep -A' //3298:                STRING='grep -A' //
3301:      &         ADJUSTL(TRIM(STRING)) //3299:      &         ADJUSTL(TRIM(STRING)) //
3302:      &         ' "Cartesian Gradient" Test.FChk|tail -' //3300:      &         ' "Cartesian Gradient" Test.FChk|tail -' //


r33148/secdiag.f90 2017-08-09 12:30:13.504709343 +0100 r33147/secdiag.f90 2017-08-09 12:30:15.268733011 +0100
 63: !      XRMS = 0.0D0 63: !      XRMS = 0.0D0
 64:       DIFF=1.0D-3 64:       DIFF=1.0D-3
 65:       IF (NIH2LEPST .or. NIMET .or. NIHEAM7T .or. NIHLEPST .or. NIHPAIRONLYT) DIFF=1.0D-5 65:       IF (NIH2LEPST .or. NIMET .or. NIHEAM7T .or. NIHLEPST .or. NIHPAIRONLYT) DIFF=1.0D-5
 66:       IF (PYADD2T) DIFF=1.0D-5 66:       IF (PYADD2T) DIFF=1.0D-5
 67:       IF (CHARMMDFTBT) DIFF=1.0D-2 67:       IF (CHARMMDFTBT) DIFF=1.0D-2
 68:       IF (AMHT) DIFF=1.0D-2 68:       IF (AMHT) DIFF=1.0D-2
 69:       IF (ZSYM(NATOMS).EQ.'GO') DIFF=2.0D-3 69:       IF (ZSYM(NATOMS).EQ.'GO') DIFF=2.0D-3
 70:       IF (GAMESSUK.OR.GAMESSUS) DIFF=1.0D-2 70:       IF (GAMESSUK.OR.GAMESSUS) DIFF=1.0D-2
 71:       IF (CADPAC) DIFF=1.0D-2 71:       IF (CADPAC) DIFF=1.0D-2
 72:       IF (CASTEP) DIFF=0.01D0 72:       IF (CASTEP) DIFF=0.01D0
 73:       IF (GAUSSIAN03.OR.GAUSSIAN09) DIFF=1.0D-2 73:       IF (GAUSSIAN03) DIFF=1.0D-2
 74:       IF (QCHEM) DIFF=0.01D0 74:       IF (QCHEM) DIFF=0.01D0
 75:       IF (VASP) DIFF=0.01D0 75:       IF (VASP) DIFF=0.01D0
 76:       IF (ONETEP) DIFF=0.01D0 76:       IF (ONETEP) DIFF=0.01D0
 77:       IF (CP2K) DIFF=0.001D0  77:       IF (CP2K) DIFF=0.001D0 
 78:       IF (CPMD) DIFF=0.04D0 78:       IF (CPMD) DIFF=0.04D0
 79: !     IF (CHRMMT) DIFF=5.0D-2 79: !     IF (CHRMMT) DIFF=5.0D-2
 80:       IF (CHRMMT) DIFF=0.01D0 80:       IF (CHRMMT) DIFF=0.01D0
 81: !     IF (DFTBT) DIFF=1.0D-3 81: !     IF (DFTBT) DIFF=1.0D-3
 82: ! 82: !
 83: !  Must read VEC into LOCALV because we are going to play with the vector in 83: !  Must read VEC into LOCALV because we are going to play with the vector in


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hdiff - version: 2.1.0