1 ! --- FILE: qm3.h --- 2 LOGICAL QM3LO1, QM3LO2, LOCLAS 3 LOGICAL CCMM, FIXMOM, OLDTG, ONLYOV 4 LOGICAL LONUPO, LOELFD, LOSPC, LOEC3 5 LOGICAL LOSHAW,REPTST,RELMOM,SLOTH 6 LOGICAL LONEPAR, LTWOPAR, LEPSADD, LSIGADD 7 LOGICAL SKIPNC, VDWSKP, MYITE, MYMAT, EXPON 8 LOGICAL PRFQM3, INTDIR, FORQM3, REDCNT, LGSPOL, RUNQM3 9 LOGICAL QMDAMP, NYQMMM, HFFLD, CCFIXF, FFIRST 10 LOGICAL MMPCM, LADDMM, FIRST1 11 ! 12 ! --------------------------------------------------------- 13 ! In the present implementation the MXQM3 parameter follows 14 ! the MXCENT_QM parameter in the mxcent.h include file. This is 15 ! crucial for this implementation to work properly!! 16 ! --------------------------------------------------------- 17 ! 18 INTEGER ISUBSY,ISUBSI,MXTYP1,NSYSBG,NSYSED 19 INTEGER NSISY, ISYTP, NTOTQM3, IQM3PR, ICHRGS 20 INTEGER MXDIIT, NUSITE, MXQM3, MXTYPE, NCOMS 21 INTEGER NTOTIN, NUALIS, NQMBAS,NMMBA1, NREPMT 22 INTEGER ISIGEPS, NSIGEPS, MXQ, NSTATES, ICQM3 23 INTEGER NOSIMOLD, NOSIMFIRST, MXITMP 24 ! 25 PARAMETER(NMMBA1 = 5000) 26 PARAMETER(MXQM3 = 500) ! should be equal to MXCENT_QM in include/mxcent.h 27 PARAMETER(MXTYPE = 20) 28 PARAMETER(MXQ = MXQM3) 29 PARAMETER(NSTATES = 120) 30 ! 31 CHARACTER MDLWRD*7 32 ! 33 LOGICAL SHAWFC(0:MXTYPE) 34 LOGICAL RDFILE(0:MXTYPE), DISMOD(0:MXTYPE) 35 ! 36 ! ---------------------------------------------- 37 ! IQM3PR takes the role of the IPREAD print flag 38 ! used in herrdn.F! 39 ! ---------------------------------------------- 40 ! 41 REAL*8 QM3CHG,QM3LJA,QM3LJB,ALPIMM 42 REAL*8 ALTXX,ALTXY,ALTXZ,ALTYY,ALTYZ,ALTZZ 43 REAL*8 ECLPOL,ECLVDW,ECLQM3 44 REAL*8 THDISC,ENUQM3,CHAOLD 45 REAL*8 EMMPOL,EMMVDW,EMMELC,EMM_MM,EVDWSH,PEDIP1 46 REAL*8 ENSQM3,EPOQM3 47 REAL*8 XMMQ, YMMQ, ZMMQ, MMQ 48 REAL*8 XMMMY, YMMMY, ZMMMY, MMMYX, MMMYY, MMMYZ 49 REAL*8 THRSMP,DMMSAVE 50 REAL*8 QMCOM, ADAMP 51 52 COMMON /REAQM3/ THDISC,ECLPOL,ECLVDW,ECLQM3,ENUQM3, & 53 & EMMPOL,EMMVDW,EMMELC,EMM_MM,EVDWSH, & 54 & PEDIP1,ENSQM3,EPOQM3,THRSMP,DMMSAVE, & 55 & QMCOM(3),ADAMP 56 57 COMMON /LOGQM3/ RDFILE,DISMOD,QM3LO1,QM3LO2,CCMM,FIXMOM, & 58 & OLDTG,ONLYOV,LONUPO,LOELFD,LOSPC,LOEC3,NYQMMM, & 59 & SHAWFC,LOSHAW,REPTST,RELMOM,SLOTH,HFFLD,CCFIXF, & 60 & LONEPAR,LTWOPAR,LEPSADD,LSIGADD,LOCLAS, & 61 & SKIPNC,VDWSKP,MYITE,MYMAT,EXPON,PRFQM3,FFIRST, & 62 & INTDIR, FORQM3, REDCNT, LGSPOL, MMPCM, & 63 & LADDMM, FIRST1, RUNQM3, QMDAMP 64 65 COMMON /INTQM3/ IQM3PR,ISYTP,NTOTQM3,NUSITE,NCOMS,NTOTIN, & 66 & MXDIIT, NQMBAS, NREPMT, NSIGEPS, NOSIMOLD, & 67 & NOSIMFIRST, MXITMP 68 69 COMMON /QM3WRD/ MDLWRD(0:MXTYPE) 70 71 COMMON /QM3GNR/ ISUBSY(MXQM3),ISUBSI(MXQM3), & 72 & NSYSBG(0:MXTYPE),NSYSED(0:MXTYPE), & 73 & NSISY(0:MXTYPE), & 74 & ICHRGS(0:MXTYPE),NUALIS(0:MXTYPE), & 75 & ISIGEPS(0:MXTYPE),ICQM3(NSTATES) 76 77 COMMON /QM3SYS/ QM3CHG(0:MXTYPE,MXQM3), & 78 & QM3LJA(0:MXTYPE,0:MXTYPE), & 79 & QM3LJB(0:MXTYPE,0:MXTYPE), & 80 & ALPIMM(0:MXTYPE,MXQM3),CHAOLD(MXQM3), & 81 & ALTXX(0:MXTYPE),ALTXY(0:MXTYPE), & 82 & ALTXZ(0:MXTYPE),ALTYY(0:MXTYPE), & 83 & ALTYZ(0:MXTYPE),ALTZZ(0:MXTYPE), & 84 & XMMQ(MXQ),YMMQ(MXQ),ZMMQ(MXQ),MMQ(MXQ), & 85 & XMMMY(MXQ),YMMMY(MXQ),ZMMMY(MXQ), & 86 & MMMYX(MXQ),MMMYY(MXQ),MMMYZ(MXQ) 87 ! --- end of qm3.h --- 88