1 ! 2 ! File: abainf.h 3 ! Purpose: Control of what to do in ABACUS module 4 ! 5 ! NOTE: DOSYM(NSYML) is sent to slaves in a parallel calculation and 6 ! should not be moved from this common block ! 7 ! 8 INTEGER NSYML, IPRDEF, NWNABA, IRVIBG 9 PARAMETER (NSYML = 8) 10 LOGICAL MOLGRD, MOLHES, DIPDER, POLAR, TSTINP, & 11 & VIB, RESTAR, DOWALK, GDALL, CCSD, & 12 & H2MO, DOSYM(NSYML), DOEXCI, SHIELD, & 13 & SPNSPN, MAGSUS, VCD, NACME, AAT, & 14 & NOLOND, FCKDDR, ECD, NODIFC, DODRCT, & 15 & SUPMAT, MOLGFA, OPTROT, SPINRO, MASSVE, & 16 & DARWIN, ABALNR, VROA, NOCMC, EXPFCK, & 17 & RAMAN, QUADRU, NQCC, HYPER, VERDET, & 18 & MCD, HELFEY, LINCPL, ABASOP, SKIPAB, & 19 & ABA_ALPHA, EXPGRD, CTOCD, NUMHES, DOD2DQ2, & 20 & OECD, MVEOR, QPGRAD, SECNDM, THIRDM, VIB_G, & 21 & GSDIP, GSQUAD, GSOCT, GSDIDI, GSDIQU, GSQUQU, & 22 & VIBGIR, RNLRSC, TDA_SINGLET, TDA_TRIPLET 23 COMMON /ABAINF/ IPRDEF, NWNABA, IRVIBG, & 24 & MOLGRD, MOLHES, DIPDER, POLAR, TSTINP, & 25 & VIB, RESTAR, DOWALK, GDALL, CCSD, & 26 & H2MO, DOSYM, DOEXCI, SHIELD, & 27 & SPNSPN, MAGSUS, VCD, NACME, AAT, & 28 & NOLOND, FCKDDR, ECD, NODIFC, DODRCT, & 29 & SUPMAT, MOLGFA, OPTROT, SPINRO, MASSVE, & 30 & DARWIN, ABALNR, VROA, NOCMC, EXPFCK, & 31 & RAMAN, QUADRU, NQCC, HYPER, VERDET, & 32 & MCD, HELFEY, LINCPL, ABASOP, SKIPAB, & 33 & ABA_ALPHA, EXPGRD, CTOCD, NUMHES, DOD2DQ2, & 34 & OECD, MVEOR, QPGRAD, SECNDM, THIRDM, VIB_G, & 35 & GSDIP, GSQUAD, GSOCT, GSDIDI, GSDIQU, GSQUQU, & 36 & VIBGIR, RNLRSC, TDA_SINGLET, TDA_TRIPLET 37 ! -- end of abainf.h -- 38