C-----------------------------------------------------------------------
C-----------------------------------------------------------------------
C:::##INCLUDE '~/charmm_fcm/number.fcm'
- REAL*8 ZERO, ONE, TWO, THREE, FOUR, FIVE, SIX,
+ REAL(KIND=8) ZERO, ONE, TWO, THREE, FOUR, FIVE, SIX,
& SEVEN, EIGHT, NINE, TEN, ELEVEN, TWELVE, THIRTN,
& FIFTN, NINETN, TWENTY, THIRTY
C..##IF SINGLE
& TWELVE = 12.D0, THIRTN = 13.D0, FIFTN = 15.D0,
& NINETN = 19.D0, TWENTY = 20.D0, THIRTY = 30.D0)
C..##ENDIF
- REAL*8 FIFTY, SIXTY, SVNTY2, EIGHTY, NINETY, HUNDRD,
+ REAL(KIND=8) FIFTY, SIXTY, SVNTY2, EIGHTY, NINETY, HUNDRD,
& ONE2TY, ONE8TY, THRHUN, THR6TY, NINE99, FIFHUN, THOSND,
& FTHSND,MEGA
C..##IF SINGLE
& THR6TY=360.D0, NINE99 = 999.D0, FIFHUN = 1500.D0,
& THOSND = 1000.D0,FTHSND = 5000.D0, MEGA = 1.0D6)
C..##ENDIF
- REAL*8 MINONE, MINTWO, MINSIX
+ REAL(KIND=8) MINONE, MINTWO, MINSIX
PARAMETER (MINONE = -1.D0, MINTWO = -2.D0, MINSIX = -6.D0)
- REAL*8 TENM20,TENM14,TENM8,TENM5,PT0001,PT0005,PT001,PT005,
+ REAL(KIND=8) TENM20,TENM14,TENM8,TENM5,PT0001,PT0005,PT001,PT005,
& PT01, PT02, PT05, PTONE, PT125, PT25, SIXTH, THIRD,
& PTFOUR, PTSIX, HALF, PT75, PT9999, ONEPT5, TWOPT4
C..##IF SINGLE
& PTSIX = 0.6D0, PT75 = 0.75D0, PT9999 = 0.9999D0,
& ONEPT5 = 1.5D0, TWOPT4 = 2.4D0)
C..##ENDIF
- REAL*8 ANUM,FMARK
- REAL*8 RSMALL,RBIG
+ REAL(KIND=8) ANUM,FMARK
+ REAL(KIND=8) RSMALL,RBIG
C..##IF SINGLE
C..##ELSE
PARAMETER (ANUM=9999.0D0, FMARK=-999.0D0)
PARAMETER (RSMALL=1.0D-10,RBIG=1.0D20)
C..##ENDIF
- REAL*8 RPRECI,RBIGST
+ REAL(KIND=8) RPRECI,RBIGST
C..##IF VAX DEC
C..##ELIF IBM
C..##ELIF CRAY
C-----------------------------------------------------------------------
C-----------------------------------------------------------------------
C:::##INCLUDE '~/charmm_fcm/consta.fcm'
- REAL*8 PI,RADDEG,DEGRAD,TWOPI
+ REAL(KIND=8) PI,RADDEG,DEGRAD,TWOPI
PARAMETER(PI=3.141592653589793D0,TWOPI=2.0D0*PI)
PARAMETER (RADDEG=180.0D0/PI)
PARAMETER (DEGRAD=PI/180.0D0)
- REAL*8 COSMAX
+ REAL(KIND=8) COSMAX
PARAMETER (COSMAX=0.9999999999D0)
- REAL*8 TIMFAC
+ REAL(KIND=8) TIMFAC
PARAMETER (TIMFAC=4.88882129D-02)
- REAL*8 KBOLTZ
+ REAL(KIND=8) KBOLTZ
PARAMETER (KBOLTZ=1.987191D-03)
- REAL*8 CCELEC
+ REAL(KIND=8) CCELEC
C..##IF AMBER
C..##ELIF DISCOVER
C..##ELSE
PARAMETER (CCELEC=332.0716D0)
C..##ENDIF
- REAL*8 CNVFRQ
+ REAL(KIND=8) CNVFRQ
PARAMETER (CNVFRQ=2045.5D0/(2.99793D0*6.28319D0))
- REAL*8 SPEEDL
+ REAL(KIND=8) SPEEDL
PARAMETER (SPEEDL=2.99793D-02)
- REAL*8 ATMOSP
+ REAL(KIND=8) ATMOSP
PARAMETER (ATMOSP=1.4584007D-05)
- REAL*8 PATMOS
+ REAL(KIND=8) PATMOS
PARAMETER (PATMOS = 1.D0 / ATMOSP )
- REAL*8 BOHRR
+ REAL(KIND=8) BOHRR
PARAMETER (BOHRR = 0.529177249D0 )
- REAL*8 TOKCAL
+ REAL(KIND=8) TOKCAL
PARAMETER (TOKCAL = 627.5095D0 )
C..##IF MMFF
- real*8 MDAKCAL
+ REAL(KIND=8) MDAKCAL
parameter(MDAKCAL=143.9325D0)
C..##ENDIF
- REAL*8 DEBYEC
+ REAL(KIND=8) DEBYEC
PARAMETER ( DEBYEC = 2.541766D0 / BOHRR )
- REAL*8 ZEROC
+ REAL(KIND=8) ZEROC
PARAMETER ( ZEROC = 298.15D0 )
C-----------------------------------------------------------------------
C-----------------------------------------------------------------------
LOGICAL CHKPTR, EQST, EQSTA, EQSTWC, EQWDWC, DOTRIM, CHECQUE,
* HYDROG, INITIA, LONE, LTSTEQ, ORDER, ORDER5,
* ORDERR, USEDDT, QTOKDEL, QDIGIT, QALPHA
- REAL*8 DECODF, DOTVEC, GTRMF, LENVEC, NEXTF, RANDOM, GTRR8,
+ REAL(KIND=8) DECODF, DOTVEC, GTRMF, LENVEC, NEXTF, RANDOM, GTRR8,
* RANUMB, R8VAL, RETVAL8, SUMVEC
C..##IF ADUMB
* ,UMFI
external LEQUIV, LPATH
external nbndx, nbnd2, nbnd3, NTERMA
external find_loc
- real*8 vangle, OOPNGL, TORNGL, ElementMass
+ REAL(KIND=8) vangle, OOPNGL, TORNGL, ElementMass
external vangle, OOPNGL, TORNGL, ElementMass
C..##ENDIF
C-----------------------------------------------------------------------
C-----------------------------------------------------------------------
C-----------------------------------------------------------------------
C:::##INCLUDE '~/charmm_fcm/deriv.fcm'
- REAL*8 DX,DY,DZ
+ REAL(KIND=8) DX,DY,DZ
COMMON /DERIVR/ DX(MAXAIM),DY(MAXAIM),DZ(MAXAIM)
C..##IF SAVEFCM
C..##ENDIF
COMMON /ANER/ CEPROP(LENENP), CETERM(LENENT), CEPRSS(LENENV)
LOGICAL QEPROP, QETERM, QEPRSS
COMMON /QENER/ QEPROP(LENENP), QETERM(LENENT), QEPRSS(LENENV)
- REAL*8 EPROP, ETERM, EPRESS
+ REAL(KIND=8) EPROP, ETERM, EPRESS
COMMON /ENER/ EPROP(LENENP), ETERM(LENENT), EPRESS(LENENV)
C..##IF SAVEFCM
C..##ENDIF
- REAL*8 EPRPA, EPRP2A, EPRPP, EPRP2P,
+ REAL(KIND=8) EPRPA, EPRP2A, EPRPP, EPRP2P,
& ETRMA, ETRM2A, ETRMP, ETRM2P,
& EPRSA, EPRS2A, EPRSP, EPRS2P
COMMON /ENACCM/ EPRPA(LENENP), ETRMA(LENENT), EPRSA(LENENV),
C..##ENDIF
INTEGER ECALLS, TOT1ST, TOT2ND
COMMON /EMISCI/ ECALLS, TOT1ST, TOT2ND
- REAL*8 EOLD, FITA, DRIFTA, EAT0A, CORRA, FITP, DRIFTP,
+ REAL(KIND=8) EOLD, FITA, DRIFTA, EAT0A, CORRA, FITP, DRIFTP,
& EAT0P, CORRP
COMMON /EMISCR/ EOLD, FITA, DRIFTA, EAT0A, CORRA,
& FITP, DRIFTP, EAT0P, CORRP
C..##IF FLUCQ
C..##ENDIF
C..##IF TSM
- REAL*8 TSMTRM(LENENT),TSMTMP(LENENT)
+ REAL(KIND=8) TSMTRM(LENENT),TSMTMP(LENENT)
COMMON /TSMENG/ TSMTRM,TSMTMP
C...##IF SAVEFCM
C...##ENDIF
C..##ENDIF
- REAL*8 EHQBM
+ REAL(KIND=8) EHQBM
LOGICAL HQBM
COMMON /HQBMVAR/HQBM
C..##IF SAVEFCM
INTEGER INBCMP(*),JNBCMP(*),PARDIM
INTEGER ITMX,IUNMOD,IUNRMD,SAVF
INTEGER NBOND,IB(*),JB(*)
- REAL*8 X(*),Y(*),Z(*),AMASS(*),DDSCR(*)
- REAL*8 DDV(NAT3,*),PARDDV(PARDIM,*),DDM(*),DDS(*)
- REAL*8 DDF(*),PARDDF(*),DDEV(*),PARDDE(*)
- REAL*8 DD1BLK(*),DD1BLL(*),DD1CMP(*)
- REAL*8 TOLDIM,DDVALM
- REAL*8 PARFRQ,CUTF1
+ REAL(KIND=8) X(*),Y(*),Z(*),AMASS(*),DDSCR(*)
+ REAL(KIND=8) DDV(NAT3,*),PARDDV(PARDIM,*),DDM(*),DDS(*)
+ REAL(KIND=8) DDF(*),PARDDF(*),DDEV(*),PARDDE(*)
+ REAL(KIND=8) DD1BLK(*),DD1BLL(*),DD1CMP(*)
+ REAL(KIND=8) TOLDIM,DDVALM
+ REAL(KIND=8) PARFRQ,CUTF1
LOGICAL LNOMA,LRAISE,LSCI,LBIG
C Local variables
INTEGER NATOM,NATP,NDIM,I,J,II,OLDFAS,OLDPRN,IUPD
INTEGER SCIFV1,SCIFV2,SCIFV3,SCIFV4,SCIFV6
INTEGER DRATQ,ERATQ,E2RATQ,BDRATQ,INRATQ
INTEGER I620,I640,I660,I700,I720,I760,I800,I840,I880,I920
- REAL*8 CVGMX,TOLER
+ REAL(KIND=8) CVGMX,TOLER
LOGICAL LCARD,LAPPE,LPURG,LWDINI,QCALC,QMASWT,QMIX,QDIAG
C Begin
QCALC=.TRUE.
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