1 ! File: r12int.h 2 ! 3 ! The next parameters indicates the number of integer and 4 ! logical variables to be transferred in a parallel calculation. 5 ! Must be updated if COMR12 is changed. 6 ! 7 INTEGER NR12I, NR12L, IANR12, IAPR12, MAXGAM, XMIADR 8 PARAMETER (NR12I = 30, NR12L = 40) 9 PARAMETER (MAXGAM = 50) 10 11 REAL*8 GAMAC, GAMAD, GAMAB, GAMAX 12 ! 13 LOGICAL R12INT, R12TRA, U12INT, U21INT, R12SQR, & 14 & R12CAL, R12NOA, R12NOP, R12NOB, R12OLD, NORXR, & 15 & R12HYB, COMBSS, R12EIN, R12EOR, R12ECO, R12XXL, & 16 & V12INT, NOTR12, NOTU12, NOTV12, XXXXXX, CC2R12INT, & 17 & ANTICO, DIRSCF, U12DIR, R12DIR, LOOPDP, ONEAUX, & 18 & V12DIR, STEPIV, DCCR12, CUSP12, DUMR12, CCPAIR, & 19 & NOTONE, NOTTWO, CCSDR12INT, R12CBS, NOBP, & 20 & SLATER, MIAU12, AENONB, NOTTRE, CCR12SM 21 LOGICAL R12DIA, R12SVD, R12RST, R12PRP, NATVIR, USEVABKL 22 ! 23 INTEGER NTOGAM, NRXR12(8), IANCC2, IAPCC2, LOCFRO(8) 24 INTEGER INTGAC, INTGAD, IADV12, IADR12, IADU12, IADU21, NOPP12, & 25 & COMR12LAST 26 ! 27 COMMON /COMR12/ GAMAC, GAMAD, GAMAB(MAXGAM), GAMAX(MAXGAM), & 28 & R12INT, R12TRA, U12INT, & 29 & U21INT, R12SQR, R12CAL, R12NOA, R12NOP, R12NOB, & 30 & R12OLD, NORXR, R12HYB, COMBSS, R12EIN, & 31 & R12EOR, R12ECO, R12XXL, V12INT, NOTR12, NOTU12, & 32 & NOTV12, ANTICO, DIRSCF, U12DIR, R12DIR, V12DIR, & 33 & STEPIV, DCCR12, CUSP12, DUMR12, & 34 & INTGAC, INTGAD, IADV12, IADR12, IADU12, IADU21, NOPP12, & 35 & CCPAIR, XXXXXX, CC2R12INT, LOOPDP, ONEAUX, & 36 & LU21INT, IOFFU21, & 37 & IANR12, IAPR12, NOTONE, NOTTWO,CCSDR12INT, R12CBS, NOBP, & 38 & XMIADR, MIAU12, AENONB, NRXR12, NOTTRE, IANCC2, IAPCC2, & 39 & NTOGAM, SLATER, LOCFRO, CCR12SM, & 40 & R12DIA, R12SVD, R12RST, R12PRP, NATVIR, USEVABKL 41 ! 42 COMMON /COMR12/ COMR12LAST 43 ! Very important !!! 44 ! Always keep COMR12LAST as the last variable in the common block. 45 ! See GETBYTESPAN(firstvar, <name>last, SizeInBytes) for explanation. 46 ! 47 ! 48 ! 49 ! 50 ! 51 ! 52 ! 53 CHARACTER*10 FNVAJKL 54 COMMON /R12FNS/ FNVAJKL 55 ! 56 ! 57 ! 58 ! 59 ! 60 REAL*8 VCLTHR, SVDTHR, R12LEV 61 COMMON /COMVCL/ VCLTHR, SVDTHR, R12LEV 62 ! 63 ! 64 ! 65 ! 66 ! 67 INTEGER MBAS1(8), MBAS2(8), MBAS1T, MBAS2T, LU21INT, IOFFU21, & 68 & NORB1(8), NORB2(8), MBSMAX, NPLSH_R12, CMMMULLAST 69 LOGICAL LAUXBS, NOAUXB 70 COMMON /CMMMUL/ MBAS1, MBAS2, NORB1, NORB2, MBAS1T, MBAS2T, & 71 & MBSMAX, NPLSH_R12, & 72 & LAUXBS, NOAUXB 73 COMMON /CMMMUL/ CMMMULLAST 74 ! Very important !!! 75 ! Always keep CMMMULLAST as the last variable in the common block. 76 ! See GETBYTESPAN(firstvar, <name>last, SizeInBytes) for explanation. 77 ! 78 ! 79 ! 80 ! 81 ! 82 ! 83 CHARACTER*8 LABEL 84 COMMON /CMMOLL/ LABEL 85 REAL*8 BRASCL,KETSCL 86 COMMON /R12SCALE/ BRASCL, KETSCL 87 ! -- end of r12int.h -- 88