hdiff output

r29902/geopt.f 2016-02-05 12:30:10.830859913 +0000 r29901/geopt.f 2016-02-05 12:30:11.410867519 +0000
1063:          ELSE1063:          ELSE
1064:             IF (NENDHESS-NEXMODES.GT.0) THEN1064:             IF (NENDHESS-NEXMODES.GT.0) THEN
1065:                MINFRQ2=LOG(EVALUES(NENDHESS-NEXMODES))1065:                MINFRQ2=LOG(EVALUES(NENDHESS-NEXMODES))
1066:             ELSE1066:             ELSE
1067:                MINFRQ2=1.0D01067:                MINFRQ2=1.0D0
1068:             ENDIF1068:             ENDIF
1069:             EWARN=.FALSE.1069:             EWARN=.FALSE.
1070:             DO I1=1,NENDHESS - NEXMODES1070:             DO I1=1,NENDHESS - NEXMODES
1071:                IF (I1.GT.1) THEN1071:                IF (I1.GT.1) THEN
1072:                   IF (EVALUES(I1-1).NE.0.0D0) THEN1072:                   IF (EVALUES(I1-1).NE.0.0D0) THEN
1073:                      IF (ABS(EVALUES(I1)/EVALUES(I1-1)).LT.1.0D-3) THEN1073:                      IF (ABS(EVALUES(I1)/EVALUES(I1-1)).LT.1.0D-2) THEN
1074:                         PRINT '(A,G20.10,A,G20.10)',' geopt> WARNING - decrease in magnitude of eigenvalues from ',EVALUES(I1-1),1074:                         PRINT '(A,G20.10,A,G20.10)',' geopt> WARNING - decrease in magnitude of eigenvalues from ',EVALUES(I1-1),
1075:      &                       ' to ',EVALUES(I1)1075:      &                       ' to ',EVALUES(I1)
1076:                         PRINT '(A)',' geopt> WARNING - this could indicate a stationary point of the wrong index'1076:                         PRINT '(A)',' geopt> WARNING - this could indicate a stationary point of the wrong index'
1077:                         EWARN=.TRUE.1077:                         EWARN=.TRUE.
1078:                      ENDIF1078:                      ENDIF
1079:                   ENDIF1079:                   ENDIF
1080:                ENDIF1080:                ENDIF
1081:                IF (EVALUES(I1).GT.0.0D0) THEN1081:                IF (EVALUES(I1).GT.0.0D0) THEN
1082:                   PROD=PROD+DLOG(EVALUES(I1))1082:                   PROD=PROD+DLOG(EVALUES(I1))
1083:                ELSE1083:                ELSE
1384:          ELSE1384:          ELSE
1385:               PRINT*,NSTEPS,' steps completed without convergence to required tolerance'1385:               PRINT*,NSTEPS,' steps completed without convergence to required tolerance'
1386:          ENDIF1386:          ENDIF
1387:          PRINT*1387:          PRINT*
1388:          CALL FLUSH(6)1388:          CALL FLUSH(6)
1389: !        STOP1389: !        STOP
1390:          CALL EXIT(0)1390:          CALL EXIT(0)
1391:       ENDIF1391:       ENDIF
1392:       CALL FLUSH(6)1392:       CALL FLUSH(6)
1393:       IF (DUMPDATAT) THEN 1393:       IF (DUMPDATAT) THEN 
1394: !        IF (EWARN.AND.MULTIJOBT) MFLAG=.FALSE.1394:          IF (EWARN.AND.MULTIJOBT) MFLAG=.FALSE.
1395:          IF (MFLAG) THEN1395:          IF (MFLAG) THEN
1396: !1396: !
1397: ! min.data.info file is now opened on unit 881 in keyword.f1397: ! min.data.info file is now opened on unit 881 in keyword.f
1398: !1398: !
1399: !           OPEN(UNIT=100,FILE='min.data.info',STATUS='UNKNOWN')1399: !           OPEN(UNIT=100,FILE='min.data.info',STATUS='UNKNOWN')
1400:             ! sn402: need Cartesian coords to calculate the inertia tensor1400:             ! sn402: need Cartesian coords to calculate the inertia tensor
1401:             IF (RIGIDINIT .AND. (ATOMRIGIDCOORDT .EQV. .FALSE.)) THEN1401:             IF (RIGIDINIT .AND. (ATOMRIGIDCOORDT .EQV. .FALSE.)) THEN
1402:                 CALL TRANSFORMRIGIDTOC(1, NRIGIDBODY, DUMQ, Q(1:DEGFREEDOMS))1402:                 CALL TRANSFORMRIGIDTOC(1, NRIGIDBODY, DUMQ, Q(1:DEGFREEDOMS))
1403:             ENDIF1403:             ENDIF
1404: 1404: 


r29902/keywords.f 2016-02-05 12:30:11.026862486 +0000 r29901/keywords.f 2016-02-05 12:30:11.602870045 +0000
 84:          CHARACTER WORD2*25 84:          CHARACTER WORD2*25
 85:          ! COMMON /BIN/ NTYPEA,AAA,AAB,ABB,PAA,PAB,PBB,QAA,QAB,QBB,ZAA,ZAB 85:          ! COMMON /BIN/ NTYPEA,AAA,AAB,ABB,PAA,PAB,PBB,QAA,QAB,QBB,ZAA,ZAB
 86:          ! COMMON /BIN/ ZBB,R0AA,R0AB,R0BB 86:          ! COMMON /BIN/ ZBB,R0AA,R0AB,R0BB
 87:          COMMON /BIN/ EPSAB, EPSBB, SIGAB, SIGBB,NTYPEA 87:          COMMON /BIN/ EPSAB, EPSBB, SIGAB, SIGBB,NTYPEA
 88:  88: 
 89:          INTEGER NATOM, DMODE 89:          INTEGER NATOM, DMODE
 90:          DOUBLE PRECISION CHX(MXATMS), CHY(MXATMS), CHZ(MXATMS), CHMASS(MXATMS) 90:          DOUBLE PRECISION CHX(MXATMS), CHY(MXATMS), CHZ(MXATMS), CHMASS(MXATMS)
 91:          DOUBLE PRECISION DPERT, INTFREEZETOLSAVE 91:          DOUBLE PRECISION DPERT, INTFREEZETOLSAVE
 92:          DOUBLE PRECISION CHPMIN, CHPMAX, CHNMIN, CHNMAX 92:          DOUBLE PRECISION CHPMIN, CHPMAX, CHNMIN, CHNMAX
 93:          DOUBLE PRECISION, ALLOCATABLE :: LCONGEOM(:,:) 93:          DOUBLE PRECISION, ALLOCATABLE :: LCONGEOM(:,:)
 94:          DOUBLE PRECISION, ALLOCATABLE :: MLPMEAN(:) 
 95:          INTEGER ISEED 94:          INTEGER ISEED
 96:  95: 
 97:          DOUBLE PRECISION UNRX(NATOMS), UNRY(NATOMS), UNRZ(NATOMS) ! UNRES 96:          DOUBLE PRECISION UNRX(NATOMS), UNRY(NATOMS), UNRZ(NATOMS) ! UNRES
 98:          DOUBLE PRECISION DUMMY1(NATOMS) 97:          DOUBLE PRECISION DUMMY1(NATOMS)
 99:  98: 
100:          DOUBLE PRECISION SLENGTH, EPS 99:          DOUBLE PRECISION SLENGTH, EPS
101:          INTEGER NOK, NBAD100:          INTEGER NOK, NBAD
102:          COMMON /BSNEW/ SLENGTH, NOK, NBAD, EPS101:          COMMON /BSNEW/ SLENGTH, NOK, NBAD, EPS
103:          DOUBLE PRECISION GSQSCALE, GSTHRESH102:          DOUBLE PRECISION GSQSCALE, GSTHRESH
104:          INTEGER NSPECIAL, NALLOW, NINFO103:          INTEGER NSPECIAL, NALLOW, NINFO
133:          DOUBLE PRECISION LJREPBB, LJATTBB, LJREPLL, LJATTLL, LJREPNN, LJATTNN,132:          DOUBLE PRECISION LJREPBB, LJATTBB, LJREPLL, LJATTLL, LJREPNN, LJATTNN,
134:      &   HABLN, HBBLN, HCBLN, HDBLN, EABLN, EBBLN, ECBLN, EDBLN, TABLN, TBBLN, TCBLN, TDBLN133:      &   HABLN, HBBLN, HCBLN, HDBLN, EABLN, EBBLN, ECBLN, EDBLN, TABLN, TBBLN, TCBLN, TDBLN
135:          INTEGER IGBNAB     ! sf344134:          INTEGER IGBNAB     ! sf344
136:          ! LOCAL AMH VARIABLES135:          ! LOCAL AMH VARIABLES
137:          INTEGER NRES_AMH, I_RES, GLY_COUNT136:          INTEGER NRES_AMH, I_RES, GLY_COUNT
138:          ! CHARACTER(LEN=5) TARFL137:          ! CHARACTER(LEN=5) TARFL
139:          ! DOUBLE PRECISION X, Y, Z138:          ! DOUBLE PRECISION X, Y, Z
140:          INTEGER :: GROUPCENTRE139:          INTEGER :: GROUPCENTRE
141:          DOUBLE PRECISION :: GROUPRADIUS,DISTGROUPX2,DISTGROUPY2,DISTGROUPZ2,DISTGROUPCENTRE140:          DOUBLE PRECISION :: GROUPRADIUS,DISTGROUPX2,DISTGROUPY2,DISTGROUPZ2,DISTGROUPCENTRE
142:          CHARACTER (LEN=2) :: FREEZEGROUPTYPE141:          CHARACTER (LEN=2) :: FREEZEGROUPTYPE
143:          LOGICAL :: FREEZEGROUPT, TURNOFFCHECKCHIRALITY, MLPDONE142:          LOGICAL :: FREEZEGROUPT, TURNOFFCHECKCHIRALITY
144:          LOGICAL :: RES_IN_LIST143:          LOGICAL :: RES_IN_LIST
145:          DOUBLE PRECISION LPI144:          DOUBLE PRECISION LPI
146:          INTEGER DATA_UNIT145:          INTEGER DATA_UNIT
147:          CHARACTER(LEN=13) :: AAOPTION146:          CHARACTER(LEN=13) :: AAOPTION
148:          CHARACTER(LEN=20) :: AMBERSTR147:          CHARACTER(LEN=20) :: AMBERSTR
149: 148: 
150:          LPI=3.14159265358979323846264338327950288419716939937510D0149:          LPI=3.14159265358979323846264338327950288419716939937510D0
151:          AAA=0150:          AAA=0
152:          AAB=0151:          AAB=0
153:          ABB=0152:          ABB=0
890: 889: 
891:          CUDAT=.FALSE.890:          CUDAT=.FALSE.
892:          CUDAPOT=' '891:          CUDAPOT=' '
893:          CUDATIMET=.FALSE.892:          CUDATIMET=.FALSE.
894: 893: 
895: !894: !
896: ! Neural network potential895: ! Neural network potential
897: !896: !
898:          MLP3T=.FALSE.897:          MLP3T=.FALSE.
899:          MLPB3T=.FALSE.898:          MLPB3T=.FALSE.
900:          MLPDONE=.FALSE. 
901:          MLPLAMBDA=0.0D0899:          MLPLAMBDA=0.0D0
902: 900: 
903:          CLSTRINGT=.FALSE.901:          CLSTRINGT=.FALSE.
904:          CLSTRINGTST=.FALSE.902:          CLSTRINGTST=.FALSE.
905:          IF (FILTH2.EQ.0) THEN903:          IF (FILTH2.EQ.0) THEN
906:             OPEN (5,FILE='odata',STATUS='OLD')904:             OPEN (5,FILE='odata',STATUS='OLD')
907:          ELSE905:          ELSE
908:             WRITE(OTEMP,*) FILTH2906:             WRITE(OTEMP,*) FILTH2
909:             WRITE(OSTRING,'(A)') 'odata.' // TRIM(ADJUSTL(OTEMP))907:             WRITE(OSTRING,'(A)') 'odata.' // TRIM(ADJUSTL(OTEMP))
910:             OPEN (5,FILE=OSTRING,STATUS='OLD')908:             OPEN (5,FILE=OSTRING,STATUS='OLD')
3730:             NMLP=MLPHIDDEN*(MLPIN+MLPOUT)+13728:             NMLP=MLPHIDDEN*(MLPIN+MLPOUT)+1
3731:          ELSE3729:          ELSE
3732:             WRITE(*,'(A,4I8,G20.10)') 'MLP3 potential with Nin, Nhidden, Nout, Ndata, lambda=',3730:             WRITE(*,'(A,4I8,G20.10)') 'MLP3 potential with Nin, Nhidden, Nout, Ndata, lambda=',
3733:      &                                   MLPIN,MLPHIDDEN,MLPOUT,MLPDATA,MLPLAMBDA3731:      &                                   MLPIN,MLPHIDDEN,MLPOUT,MLPDATA,MLPLAMBDA
3734:             NMLP=MLPHIDDEN*(MLPIN+MLPOUT)3732:             NMLP=MLPHIDDEN*(MLPIN+MLPOUT)
3735:          ENDIF3733:          ENDIF
3736:          IF (NMLP.NE.NATOMS) THEN3734:          IF (NMLP.NE.NATOMS) THEN
3737:             PRINT '(A,2I8)', 'keywords> ERROR *** NATOMS,NMLP=',NATOMS,NMLP3735:             PRINT '(A,2I8)', 'keywords> ERROR *** NATOMS,NMLP=',NATOMS,NMLP
3738:             STOP3736:             STOP
3739:          ENDIF3737:          ENDIF
3740:          IF (.NOT.MLPDONE) THEN 
3741:             LUNIT=GETUNIT() 
3742:             OPEN(LUNIT,FILE='MLPdata',STATUS='OLD') 
3743:             ALLOCATE(MLPDAT(MLPDATA,MLPIN),MLPOUTCOME(MLPDATA)) 
3744:             DO J1=1,MLPDATA 
3745:                READ(LUNIT,*) MLPDAT(J1,1:MLPIN),MLPOUTCOME(J1) 
3746:                MLPOUTCOME(J1)=MLPOUTCOME(J1)+1 ! to shift the range to 1 to 4 
3747: !           WRITE(*,'(9G15.5,I8)') MLPDAT(J1,1:MLPIN),MLPOUTCOME(J1) 
3748:             ENDDO 
3749:             CLOSE(LUNIT) 
3750:          ENDIF 
3751: !  
3752: ! MLPNORM directs OPTIM to rescale the input data columns by dividing each one by the 
3753: ! average of the mean magnitude 
3754: !  
3755:       ELSE IF (WORD.EQ.'MLPNORM') THEN 
3756:          LUNIT=GETUNIT()3738:          LUNIT=GETUNIT()
3757:          OPEN(LUNIT,FILE='MLPdata',STATUS='OLD')3739:          OPEN(LUNIT,FILE='MLPdata',STATUS='OLD')
3758:          IF (ALLOCATED(MLPDAT)) DEALLOCATE(MLPDAT)3740:          ALLOCATE(MLPDAT(MLPDATA,MLPIN),MLPOUTCOME(MLPDATA))
3759:          IF (ALLOCATED(MLPOUTCOME)) DEALLOCATE(MLPOUTCOME) 
3760:          ALLOCATE(MLPDAT(MLPDATA,MLPIN),MLPOUTCOME(MLPDATA),MLPMEAN(MLPIN)) 
3761:          MLPMEAN(1:MLPIN)=0.0D0 
3762:          DO J1=1,MLPDATA3741:          DO J1=1,MLPDATA
3763:             READ(LUNIT,*) MLPDAT(J1,1:MLPIN),MLPOUTCOME(J1)3742:             READ(LUNIT,*) MLPDAT(J1,1:MLPIN),MLPOUTCOME(J1)
3764:             MLPOUTCOME(J1)=MLPOUTCOME(J1)+1 ! to shift the range to start from 1 instead of zero3743:             MLPOUTCOME(J1)=MLPOUTCOME(J1)+1 ! to shift the range to 1 to 4
3765:             DO J2=1,MLPIN3744: !           WRITE(*,'(9G15.5,I8)') MLPDAT(J1,1:MLPIN),MLPOUTCOME(J1)
3766:                MLPMEAN(J2)=MLPMEAN(J2)+ABS(MLPDAT(J1,J2)) 
3767:             ENDDO 
3768:          ENDDO 
3769:          CLOSE(LUNIT) 
3770:          MLPMEAN(1:MLPIN)=MLPMEAN(1:MLPIN)/MLPDATA 
3771:          PRINT '(A)','keyword> Rescaling inputs by mean absolute values:' 
3772:          PRINT '(6G20.10)',MLPMEAN(1:MLPIN) 
3773:          DO J1=1,MLPIN 
3774:             MLPDAT(1:MLPDATA,J1)=MLPDAT(1:MLPDATA,J1)/MLPMEAN(J1) 
3775:          ENDDO3745:          ENDDO
3776:          MLPDONE=.TRUE. 
3777: !        PRINT '(A)','keyword> rescaled MLPdata:' 
3778: !        DO J1=1,MLPDATA 
3779: !           WRITE(*,'(50G15.5)') MLPDAT(J1,1:MLPIN) 
3780: !        ENDDO 
3781:          DEALLOCATE(MLPMEAN) 
3782:  
3783: ! 3746: ! 
3784: ! MODE n  specifies the eigenvector to follow                  - default n=03747: ! MODE n  specifies the eigenvector to follow                  - default n=0
3785: ! 3748: ! 
3786:  
3787:          ELSE IF (WORD.EQ.'MODE') THEN3749:          ELSE IF (WORD.EQ.'MODE') THEN
3788:             CALL READI(IVEC)3750:             CALL READI(IVEC)
3789:             IF (NITEMS.GT.2) THEN3751:             IF (NITEMS.GT.2) THEN
3790:                CALL READI(IVEC2)3752:                CALL READI(IVEC2)
3791:             ELSE3753:             ELSE
3792:                ! IVEC2=IVEC3754:                ! IVEC2=IVEC
3793:             ENDIF3755:             ENDIF
3794: ! 3756: ! 
3795: ! MODE n  specifies an eigenvector to follow downhill          - default n=03757: ! MODE n  specifies an eigenvector to follow downhill          - default n=0
3796: ! 3758: ! 


r29902/potential.f 2016-02-05 12:30:11.218865009 +0000 r29901/potential.f 2016-02-05 12:30:11.802872669 +0000
479:             IF (PTEST) THEN479:             IF (PTEST) THEN
480:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' '480:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' '
481:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' '481:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' '
482:             ENDIF482:             ENDIF
483: 483: 
484: 484: 
485:          ELSE IF (VARIABLES) THEN485:          ELSE IF (VARIABLES) THEN
486: 486: 
487:             IF (MLPB3T) THEN487:             IF (MLPB3T) THEN
488:                CALL MLPB3(COORDS, VNEW, ENERGY, GTEST, STEST)488:                CALL MLPB3(COORDS, VNEW, ENERGY, GTEST, STEST)
489: !                DIFF=1.0D-4489: !               DIFF=1.0D-4
490: !                PRINT*,'analytic and numerical gradients:'490: !               PRINT*,'analytic and numerical gradients:'
491: !                IF (.NOT.(ALLOCATED(HESS))) ALLOCATE(HESS(NMLP,NMLP))491: !               IF (.NOT.(ALLOCATED(HESS))) ALLOCATE(HESS(NMLP,NMLP))
492: !                CALL MLPB3(COORDS, VNEW, ENERGY, .TRUE., .TRUE.)492: !               CALL MLPB3(COORDS, VNEW, ENERGY, .TRUE., .TRUE.)
493: !                PRINT '(A,I8)','SIZE(HESS)=',SIZE(HESS)493: !               PRINT '(A,I8)','SIZE(HESS)=',SIZE(HESS)
494: !                HESSDUM(1:NMLP,1:NMLP)=HESS(1:NMLP,1:NMLP)494: !               HESSDUM(1:NMLP,1:NMLP)=HESS(1:NMLP,1:NMLP)
495: !                DO J1=1,NATOMS495: !               DO J1=1,NATOMS
496: !                   COORDS(J1)=COORDS(J1)+DIFF496: !                  COORDS(J1)=COORDS(J1)+DIFF
497: !                   CALL MLPB3(COORDS,VPLUS,EPLUS,.FALSE.,.FALSE.)497: !                  CALL MLPB3(COORDS,VPLUS,EPLUS,.FALSE.,.FALSE.)
498: !                   COORDS(J1)=COORDS(J1)-2.0D0*DIFF498: !                  COORDS(J1)=COORDS(J1)-2.0D0*DIFF
499: !                   CALL MLPB3(COORDS,VMINUS,EMINUS,.FALSE.,.FALSE.)499: !                  CALL MLPB3(COORDS,VMINUS,EMINUS,.FALSE.,.FALSE.)
500: !                   COORDS(J1)=COORDS(J1)+DIFF500: !                  COORDS(J1)=COORDS(J1)+DIFF
501: !                   WRITE(*,'(I5,2F20.10)') J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)501: !                  WRITE(*,'(I5,2F20.10)') J1,VNEW(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)
502: !                ENDDO502: !               ENDDO
503: !                PRINT*,'analytic and numerical second derivatives:'503: !               PRINT*,'analytic and numerical second derivatives:'
504: !                DO J1=1,NATOMS504: !               DO J1=1,NATOMS
505: !                   COORDS(J1)=COORDS(J1)+DIFF505: !                  COORDS(J1)=COORDS(J1)+DIFF
506: !                   CALL MLPB3(COORDS,VPLUS,EPLUS,.TRUE.,.FALSE.)506: !                  CALL MLPB3(COORDS,VPLUS,EPLUS,.TRUE.,.FALSE.)
507: !                   COORDS(J1)=COORDS(J1)-2.0D0*DIFF507: !                  COORDS(J1)=COORDS(J1)-2.0D0*DIFF
508: !                   CALL MLPB3(COORDS,VMINUS,EMINUS,.TRUE.,.FALSE.)508: !                  CALL MLPB3(COORDS,VMINUS,EMINUS,.TRUE.,.FALSE.)
509: !                   COORDS(J1)=COORDS(J1)+DIFF509: !                  COORDS(J1)=COORDS(J1)+DIFF
510: !                   DO J2=1,NATOMS510: !                  DO J2=1,NATOMS
511: !                      IF ((ABS(HESS(J1,J2)).NE.0.0D0).AND. 511: !                     IF ((ABS(HESS(J1,J2)).NE.0.0D0).AND. 
512: !     &                   (ABS(100.0D0*(HESS(J1,J2)-(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF))/HESS(J1,J2)).GT.1.0D0)) THEN512: !     &                   (ABS(100.0D0*(HESS(J1,J2)-(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF))/HESS(J1,J2)).GT.1.0D-3)) THEN
513: !                      WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF),'   X'513: !                     WRITE(*,'(2I5,2F20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF),'   X'
514: !                      ELSE514: !                     ELSE
515: !                         WRITE(*,'(2I5,2G20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF)515: !                        WRITE(*,'(2I5,2F20.10,A)') J1,J2,HESS(J1,J2),(VPLUS(J2)-VMINUS(J2))/(2.0D0*DIFF)
516: !                      ENDIF516: !                     ENDIF
517: !                   ENDDO517: !                  ENDDO
518: !                ENDDO518: !               ENDDO
519: !                STOP519: !               STOP
520:             ELSEIF (MLP3T) THEN520:             ELSEIF (MLP3T) THEN
521:                CALL MLP3(COORDS, VNEW, ENERGY, GTEST, STEST)521:                CALL MLP3(COORDS, VNEW, ENERGY, GTEST, STEST)
522:             ELSE522:             ELSE
523:                CALL FUNCTIONAL( COORDS, VNEW, ENERGY, GTEST, STEST)523:                CALL FUNCTIONAL( COORDS, VNEW, ENERGY, GTEST, STEST)
524:             ENDIF524:             ENDIF
525:             IF (PTEST) THEN525:             IF (PTEST) THEN
526:                 WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '526:                 WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '
527:                 WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '527:                 WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '
528:             ENDIF528:             ENDIF
529:             ! CALL CTEST(NATOMS, COORDS, VNEW, ENERGY, GTEST, STEST)529:             ! CALL CTEST(NATOMS, COORDS, VNEW, ENERGY, GTEST, STEST)
3880: 3880: 
3881:       IF (RIGIDINIT .AND. (ATOMRIGIDCOORDT .EQV. .FALSE.) ) THEN3881:       IF (RIGIDINIT .AND. (ATOMRIGIDCOORDT .EQV. .FALSE.) ) THEN
3882:         ! sn402: transform back to rigid coords if required3882:         ! sn402: transform back to rigid coords if required
3883:           COORDS(1:DEGFREEDOMS) = XRIGIDCOORDS(1:DEGFREEDOMS)3883:           COORDS(1:DEGFREEDOMS) = XRIGIDCOORDS(1:DEGFREEDOMS)
3884:           COORDS(DEGFREEDOMS+1:3*NATOMS) = 0.0D03884:           COORDS(DEGFREEDOMS+1:3*NATOMS) = 0.0D0
3885:       ENDIF3885:       ENDIF
3886: 3886: 
3887:          ! WRITE(*,'(A,G30.20)') 'Energy in POTENTIAL:',ENERGY3887:          ! WRITE(*,'(A,G30.20)') 'Energy in POTENTIAL:',ENERGY
3888:          ! PRINT*,'GTEST,SSTEST=',GTEST,SSTEST3888:          ! PRINT*,'GTEST,SSTEST=',GTEST,SSTEST
3889:          ! WRITE(*,'(A,G20.10)') 'RMS in potential=',RMS3889:          ! WRITE(*,'(A,G20.10)') 'RMS in potential=',RMS
3890: !          PRINT*,'coords in potential:' 
3891: !          WRITE(*,'(6G25.15)') (COORDS(J1),J1=1,NOPT) 
3892:          ! CALL FLUSH(6)3890:          ! CALL FLUSH(6)
 3891:          ! PRINT*,'coords in potential:'
 3892:          ! WRITE(*,'(6G25.15)') (COORDS(J1),J1=1,NOPT)
3893:          ! PRINT*,'PARAMS'3893:          ! PRINT*,'PARAMS'
3894:          ! WRITE(*,'(3F20.10)') PARAM1,PARAM2,PARAM33894:          ! WRITE(*,'(3F20.10)') PARAM1,PARAM2,PARAM3
3895:          ! IF (GTEST) PRINT*,'grad:'3895:          ! IF (GTEST) PRINT*,'grad:'
3896:          ! IF (GTEST) WRITE(*,'(6F15.5)') (VNEW(J1),J1=1,NOPT)3896:          ! IF (GTEST) WRITE(*,'(6F15.5)') (VNEW(J1),J1=1,NOPT)
3897:          ! IF (SSTEST) PRINT*,'hess:'3897:          ! IF (SSTEST) PRINT*,'hess:'
3898:          ! IF (SSTEST) WRITE(*,'(6F15.5)') ((HESS(J1,J2),J1=1,NOPT),J2=1,NOPT)3898:          ! IF (SSTEST) WRITE(*,'(6F15.5)') ((HESS(J1,J2),J1=1,NOPT),J2=1,NOPT)
3899: 3899: 
3900:          CALL MYCPU_TIME(TIME,.FALSE.)3900:          CALL MYCPU_TIME(TIME,.FALSE.)
3901:          IF (SSTEST) THEN3901:          IF (SSTEST) THEN
3902:             SCALL=SCALL+13902:             SCALL=SCALL+1


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hdiff - version: 2.1.0