1 ! 2 ! File: infind.h - orbital index vectors for sirius module + abacus and response; 3 ! vectors generally defined in sirius/sirset.F 4 ! 5 ! IROW : for indexing of triangular packed matrices 6 ! ISMO/ISAO : symmetry of each MO/AO 7 ! ISW : reorders to inactive-active-secondary ordering from symmetry ordering 8 ! ISX : reorders back 9 ! ICH : if neg, inactive no.; if pos., active no.; if zero, empty orbital 10 ! IOBTYP : define type of each MO with JTFRO, JTINAC, JTACT, or JTSEC 11 ! NSM : symmetry of active orbitals 12 ! IACTYP : RAS block for each active orbital 13 ! ISSMO : super symmetry of each MO (defined in sirius/sirave.F) 14 ! ISSORD : reorder array to super symmetry ordering (defined in sirius/sirave.F) 15 ! 16 INTEGER LIROW, JTFRO, JTINAC, JTACT, JTSEC, JTFRFR, JTINFR, & 17 & JTACFR, JTSEFR, JTININ, JTACIN, JTACAC, JTSEIN, JTSEAC, & 18 & JTSESE 19 20 PARAMETER (LIROW = 3*MXCORB + 3) 21 ! Definition of readable codes for orbital types and 2-index orbital types 22 PARAMETER (JTFRO = 1, JTINAC = 2, JTACT = 3, JTSEC = 4) 23 PARAMETER (JTFRFR =-1, JTINFR =-2, JTACFR =-3, JTSEFR =-4, & 24 & JTININ = 1, JTACIN = 2, JTACAC = 3, JTSEIN = 4, & 25 & JTSEAC = 5, JTSESE = 6) 26 ! 27 28 INTEGER IROW, ISMO, ISAO, ISW, ISX, ICH, IOBTYP, & 29 & NSM, IACTYP, ISSMO, ISSORD, INFINDlast 30 31 COMMON /INFIND/ IROW(LIROW), ISMO(MXCORB),ISAO(MXCORB), & 32 & ISW(MXCORB), ISX(MXCORB), & 33 & ICH(MXCORB), IOBTYP(MXCORB), & 34 & NSM(MAXASH), IACTYP(MAXASH), & 35 & ISSMO(MXCORB),ISSORD(MXCORB), & 36 & INFINDlast ! Very important: 37 ! Always keep INFINDlast as the last variable in the common block. 38 ! See GETBYTESPAN(firstvar, <name>last, SizeInBytes) for explanation. 39 40 ! -- end of infind.h 41