c c $Author: hvd $ c $Date: 1999/08/20 09:02:13 $ c $Locker: $ c $Revision: 1.66 $ c $Source: /c/qcg/cvs/psh/GAMESS-UK/m4/mains.m,v $ c $State: Exp $ c c _IF(linux) subroutine inigms implicit none INCLUDE(common/vcore) common/handle/handle,idum,ioff integer ioff, handle, idum call gmx return end subroutine endgms implicit none INCLUDE(common/vcore) common/handle/handle,idum,ioff integer ioff, handle, idum call stopit write (6,*)'program ended neatly' return end subroutine grads(nrqmat,qmcrd,nrmmat,mmchrg,mmcrd,qmgrad, + mmgrad,qmmmen) implicit none INCLUDE(common/vcore) common/handle/handle,idum,ioff integer ioff, handle, idum integer nrqmat,nrmmat real qmcrd,mmcrd,mmchrg,qmgrad,mmgrad,qmmmen dimension qmcrd(*),mmcrd(*),mmchrg(*),qmgrad(*),mmgrad(*) call grdgms(qq(2+ioff),nrqmat,qmcrd,nrmmat,mmchrg,mmcrd,qmgrad, + mmgrad,qmmmen) c test in this context! return end _ENDIF _IF(convex) c c use miscellaneous fortran-callable functions c program gamess implicit none INCLUDE(common/segm) INCLUDE(common/sizes) INCLUDE(common/maxlen) INCLUDE(common/vcore) integer ll, iptr call pg_begin call initj(nmaxly) _IF(convex) ll = (nmaxly+1000)*8 call nalloc (ll ,iptr, ier) c ... above addition of 1000 words to cure apparent c ... corruption of top of allocated core (guga-ci/casscf) if ( ier .lt. 0 ) then write(6,*) ' insufficient memory available for allocation ' stop endif cc mfree=40000 c for use in new91 maxq = nmaxly call gmem_set(%val(iptr)) call driver(%val(iptr)) call usage _ENDIF call pg_end end c c icoresize function sets the default for dynamic memory c integer function icoresize() icoresize=4000000 end _ELSEIF(unix,t3d,cray,mips4) c c use unix memory allocation from C c _IF(chemshell) c c This version is designed to be directly linked in to chemsh c to avoid problems with parallel process creation on the SP2 c subroutine gamess(iret) _ELSEIF(charmm) c c CHARMM/GAMESS-UK linked version c c Currently we assumes that GAMESS-UK is built either c for serial execution or uses MPI c subroutine gamess(qinigm2) _ELSE c gromacs/gamess QMMM subroutine gmxgms _ENDIF implicit none INCLUDE(common/segm) INCLUDE(common/vcore) INCLUDE(common/sizes) INCLUDE(common/maxlen) INCLUDE(common/errcodes) _IF(chemshell,charmm) INCLUDE(common/iofile) INCLUDE(common/work) INCLUDE(common/chemshell) INCLUDE(common/junkc) _ENDIF _IF(linux) common/handle/handle,idum,ioff _ENDIF _IF(charmm) INCLUDE(common/chmgms) logical qinigm2 _ENDIF integer ioff, handle, idum _IF(charmm) _IF(ga,tcgmsg) call gamerr('CHARMM INTERFACE UNAVAILABLE WITH TCGMSG', & ERR_NO_CODE, ERR_NO_CLASS, ERR_SYNC, ERR_NO_SYS) _ENDIF _ENDIF _IF(win95) integer iii,growhandles c... set control word for FPU call setcw c... allow 70 open files iii=growhandles(70) _ENDIF _IFN(chemshell,charmm) call pg_begin _ENDIF _IF(chemshell,charmm) integer iret, i logical opg_root character *4 ytmp(26) data ytmp /'1s','2s','2p','2sp','3s','3p','3sp', + '3d','4s','4p','4sp','4d','5s','5p','5d', + 's','p','d','f','g','k','l','m','5sp','****','****'/ c this data in junkc gets overwritten c do i=1,26 ylabel(i) = ytmp(i) enddo oswit = .false. call reset_time_periods if(opg_root())then call getfilenames(infile, outfile, 132 ) ird=1 write(6,*)'dolle pret!!' if(outfile .eq. "stdout")then iwr=6 else iwr=2 open(unit=iwr,file=outfile,form='formatted', & status='unknown') endif open(unit=ird,file=infile,form='formatted',status='old') else write(6,*)'dolle pret!!' endif iret=0 _ENDIF c hack write(6,*)'dolle pret!!' open(unit=9,file='FOR009',status='unknown') _IF(charmm) c c Flag for CHARMM/GAMESS-UK initialisation c qinigm = qinigm2 ochmdbg = .false. c c This must be incorporated into charmm parallel c startup c if(qinigm) call parallel_init(idum) _ENDIF call initj(nmaxly) _IF(ga) call pg_ga_begin(nmaxly) c c if we are running with GA files, we want to c open ed3/7 at the start to avoid memory fragmentation c call rdtpnm(4) call rdtpnm(8) c ioff = 0 c place values guard here qq(1) = 123.456d0 qq(2) = 123.456d0 _ENDIF c c print out Node information c placed here so that GA data server processes don't get listed c call pg_pproc c _IFN(ma) c c If we are not using MA tools for memory, allocate c _IFN(linux) call mallocc(qq(1),qq(2),nmaxly,ioff,handle) _ELSE call mallocc(qq(1),qq(2),nmaxly+1,ioff,handle) _ENDIF if(ioff .eq. 0)call caserr('memory problem') _ENDIF maxq=nmaxly _IFN(linux) call gmem_set(qq(1 + ioff)) _ELSE call gmem_set(qq(2 + ioff)) _ENDIF c call chkadr(qq(2 + ioff)) _IFN(linux) call driver(qq(1 + ioff)) _ELSE c hier nog wat raak hacken! c call driver(qq(2 + ioff)) _ENDIF _IF(parallel) c parallel tests if requested cc call pg_test _ENDIF _IF(ma) if(qq(1) .ne. 123.456d0 .or. qq(2) .ne. 123.456d0)then call gamerr('Guard values at start of core corrupted', & ERR_NO_CODE, ERR_NO_CLASS, ERR_SYNC, ERR_NO_SYS) endif _ENDIF _IF(chemshell,charmm) c c close input and output streams c if(opg_root())then close(unit=1) close(unit=ird) if(outfile .ne. "stdout") & close(unit=iwr) endif _ENDIF _IFN(ma,hp800) c release core memory c problem on C200 return end subroutine stopit INCLUDE(common/vcore) integer ioff, handle, idum common/handle/handle,idum,ioff call freec(qq(1), handle, idum) c call freec(qq(1), handle, idum) _ENDIF _IFN(chemshell,charmm) call pg_end _ENDIF end c integer function icoresize() _IF(ga) c c memory will be assigned to MA tools c _IF(ipsc) c default for ipsc860 at DL icoresize = 1100000 _ELSEIF(t3e) c default for 512 MByte nodes c Cray T3E/1200 at Minnesota c icoresize = 48000000 c default for 256 MByte nodes c Cray T3E/1200 at Manchester icoresize = 26000000 c default for 128 MByte nodes c Cray T3E at Berlin and Orsay c icoresize = 10000000 _ELSEIF(t3d) c default for Cray T3D at Edinburgh and ZIB icoresize = 3500000 _ELSEIF(rs6000) c default for Daresbury SP2/TN2 (64MBytes) c icoresize = 4000000 c default for Daresbury SP2/P2SC (256 MBytes) icoresize = 20000000 c default for 512 MByte nodes (Minnesota) c icoresize = 48000000 _ELSEIF(r10000) c default for Durham Origin 2000 (2 GBytes RAM) icoresize = 5000000 _ELSEIF(ev5) c default for Colombus EV5 icoresize = 4000000 _ELSE c default memory for worstation cluster server model nn = nnodes() id = nodeid() if(id .ge. nn/2)then c memory server proces icoresize = 4000000 else c gamess worker icoresize = 4000000 endif _ENDIF _ELSEIF(ipsc) icoresize=500000 _ELSEIF(c90,j90) c default for C90/J90 icoresize=1000000 _ELSE c c default for workstation version icoresize=4000000 _ENDIF end _IF(charmm,chemshell) c subroutine parallel_init(iret) call pg_begin iret=0 end c subroutine parallel_end(iret) call pg_end iret=0 end _ENDIF _IF(chemshell) block data chemshelldata implicit none INCLUDE(common/chemshell) data infile/"gamess.in"/ data outfile/"gamess.out"/ end _ENDIF _ELSE c c - static memory version c integer function icoresize() implicit none c c explicit dimension for common/vcore/ c must be loaded first c integer mxcore, ivoff parameter(mxcore=1000000) REAL qq common/vcore/qq(mxcore) common/vcoreoff/ivoff icoresize=mxcore ivoff=1 end c program gamess implicit none INCLUDE(common/segm) INCLUDE(common/vcore) INCLUDE(common/sizes) INCLUDE(common/maxlen) integer icoresize call pg_begin call initj(nmaxly) if(nmaxly.gt.icoresize())call caserr( & 'static memory is smaller than requested') c call gmem_set(qq(1)) call memtest(qq(1),nmaxly) maxq = nmaxly _IF(ga) call pg_ga_begin _ENDIF call driver(qq) call pg_end end _ENDIF **==io.f block data iodata implicit REAL (a-h,p-w),integer (i-n),logical (o) implicit character *8 (z),character *1 (x) implicit character *4 (y) _IF1(f) word ndrive,ndrsrt,ndrprt,ndrtrt _IF1(f) word ndrvf c INCLUDE(common/sizes) INCLUDE(common/work) INCLUDE(common/workc) c common/disc/isel,iselr ,iselw,irep,ichek,ipos(maxlfn), * nam(maxlfn) _IF(cray) * ,keep(maxlfn),keepf(3,maxfrt) _ELSEIF(ipsc,t3d) * ,keep(maxlfn),istat(maxlfn), * len(maxlfn),iop(maxlfn),iwhere(maxlfn),isync(maxlfn), * iposf(maxfrt),keepf(maxfrt), * istatf(maxfrt),lrec(maxfrt),nrec(maxfrt) * ,oform(maxfrt) _ELSE * ,keep(maxlfn),istat(maxlfn),llll(maxlfn),iop(maxlfn), * iposf(maxfrt),keepf(maxfrt),istatf(maxfrt), * lrec(maxfrt),nrec(maxfrt),oform(maxfrt) _ENDIF c c /bufa/ c _IF(parallel) _IF(ipsc) c === tpf for 16 files parameter(nbuf=16) _ELSE parameter(nbuf=maxlfn) _ENDIF common/bufa/aaaaa(512*nbuf) _ELSEIF(cray,ibm,vax) _IF1(i) common/bufa/aaaaa(8190) _IF1(v) common/bufa/aaaaa(4760) c _IF1() c logic inverted, used to be _IF1() c _IF1() c_ELSEIF(convex,alliant,titan,sun,apollo,sgi,rs6000,dec,hp700,hp800,ksr) _IF1() _ELSE c _IF(fortio) common/bufnew/bufa(512,maxblo,maxbuf) common/discne/idiscn(452) _ENDIF _IF(cio,fcio) common/bufa/aaaaa(8190) _ENDIF _ENDIF _IF1(cuf) common/bufnew/ibufa(512,maxblo,maxbuf) _IF1(c) common/discne/idiscn(maxlfn*44+maxbuf*8+9) _IF1(u) common/discne/ discne(175),rdiscn _IF1(f) common/discne/idiscn(5,maxlfn),nstrip,istabf(5,maxlfn) _IF1(f) common/fpsio/itid(maxlfn,120) common/blksiz/nsz,nsz512(8),nsznav,nsstat, * nslen,nsmax _IF1(iuv) * ,nsort _IF1(c) * ,nsort(40) _IF1(f) *, nsort, nstid,ndrsrt _IF(convex,alliant,titan,sun,apollo,sgi,ipsc,rs6000,dec,hp700,hp800,ksr) _IF(t3d) * ,nsort,nstid(2),oasync,lensrt _ELSEIF(cio,fcio) * ,nsort _ENDIF _IF(fortio) *, nsort, nstid _ENDIF _ENDIF common/blksi2/ns2,ns2512(8),npznav,npstat, * n2len,n2max _IF1(iuv) *,nport _IF1(c) *,nport(40) _IF1(f) *,nport, nptid, ndrprt _IF(convex,alliant,titan,sun,apollo,sgi,ipsc,rs6000,dec,hp700,hp800,ksr) _IF(t3d) * ,nport,nptid(2),opsync,lenprt _ELSEIF(cio,fcio) * ,nport _ENDIF _IF(fortio) *, nport, nptid _ENDIF _ENDIF common/blksi3/ns3,ns3512(8),npdnav,npdtat, * n3len,n3max _IF1(iuv) *,ntort _IF1(c) *,ntort(40) _IF1(f) *,ntort, nttid, ndrtrt,istat3,len3 _IF(convex,alliant,titan,sun,apollo,sgi,ipsc,rs6000,dec,hp700,hp800,ksr) _IF(t3d) * ,ntort,nttid(2),otsync,lentrt _ELSEIF(cio,fcio) * ,ntort _ENDIF _IF(fortio) *, ntort, nttid _ENDIF _ENDIF INCLUDE(common/sector) _IF1(u) common/scr205/aaaabb(132000) _IF1(iv) common/linkio/mode(2),iselx(2),kp(2),mp(2),kpp(2), _IF1(i) * ipbn(2),nwor(10),istart(10),ib,nb,iposn,nseg(3), _IF1(v) * ipbn(2),nwor(6),istart(6),ib,nb,iposn,nseg(3), _IF1(iv) * ojunkk,ojunkl,ojunkm,ojunkn c data maxb,iblkla/99999,1/ data jrec/-1/ data jwidth/132/,oswit/.false./,oterm/.false./,oflush/.true./ data nerr/999/ data nline,noline/0,0/ data iwidth/132/ end _IF(parallel) c c these initialisations have been removed from the parallel version c of inita. c block data fildat implicit none c INCLUDE(common/sizes) INCLUDE(common/disc) INCLUDE(common/discc) c data yed/'ed0','ed1' ,'ed2' ,'ed3' ,'ed4' ,'ed5' ,'ed6' , * 'ed7' ,'ed8' ,'ed9' ,'ed10','ed11','ed12','ed13', * 'ed14','ed15','ed16','ed17','ed18','ed19', * 'mt0' ,'mt1' ,'mt2' ,'mt3' ,'mt4' ,'mt5' ,'mt6' , * 'mt7' ,'mt8' ,'mt9' ,'mt10','mt11','mt12','mt13', * 'mt14','mt15','mt16','mt17','mt18','mt19' * / data yft/ *'ft01','ft02','ft03','ft04','ft05','ft06','ft07','ft08', *'ft09','ft10','ft11', *'ft12','ft13','ft14','ft15','ft16','ft17','ft18','ft19', *'ft20','ft21','ft22','ft23','ft24','ft25','ft26','ft27', *'ft28','ft29','ft30','ft31', *'ft32','ft33','ft34','ft35','ft36','ft37','ft38','ft39', *'ft40','ft41','ft42','ft43','ft44','ft45','ft46','ft47', *'ft48','ft49','ft50','ft51', *'ft52','ft53','ft54','ft55','ft56','ft57','ft58','ft59', *'ft60'/ data zftn/ *'ftn001','ftn002','ftn003','ftn004','ftn005','ftn006','ftn007', *'ftn008','ftn009','ftn010','ftn011', *'ftn012','ftn013','ftn014','ftn015','ftn016','ftn017','ftn018', *'ftn019','ftn020','ftn021','ftn022','ftn023','ftn024','ftn025', *'ftn026','ftn027','ftn028','ftn029','ftn030','ftn031', *'ftn032','ftn033','ftn034','ftn035','ftn036','ftn037','ftn038', *'ftn039', *'ftn040','ftn041','ftn042','ftn043','ftn044','ftn045', *'ftn046','ftn047','ftn048','ftn049','ftn050','ftn051', *'ftn052','ftn053','ftn054','ftn055','ftn056','ftn057', *'ftn058','ftn059','ftn060'/ data oedpr/maxlfn*.false./ data oftpr/maxfrt*.false./ end _ENDIF **==all.f block data all implicit REAL (a-h,p-w),integer (i-n),logical (o) implicit character *8 (z),character *1 (x) implicit character *4 (y) c INCLUDE(common/sizes) INCLUDE(common/drfopt) _IF(drf) common/nottwi/obeen,obeen2,obeen3,obeen4 _ENDIF parameter (ncmax=65) parameter (mcen33 = 9 * maxat) parameter (ntr = 1900) common/junk2/pcap(13,ntr) INCLUDE(common/modj) INCLUDE(common/modfov) c _IF(j90,c90) common/bufb/rrbufb(1500+mcen33),iibufb(1400+mxgrps) _ELSE common/bufb/rrbufb(1500+mcen33),iibufb(200+mxgrps) _ENDIF common/maskc/rmaskc(64) INCLUDE(common/junkcc) INCLUDE(common/jinfo) common/cslosc/closc(7),icslo(1084) common/craypk/icall(14+mxcsf*mxnshl+mxcsf+mxcsf),isymm(mxroot), *cofff(mxcsf*mxroot),t0,t1 c = 256 bfn / 100 centres common/blkin/ctxxx(maxat*12+3),itcxxx(4) _IFN1(cuf) common/junk/ccxyz(36776),iicxyz(101) _IF1(cuf) common/junk/ccxyz(22500),iicxyz(22500) c common/linkmc/ c = 256 bfn / 1000 centres c INCLUDE(common/fpinfo) INCLUDE(common/rcombd) common/direc/zrunt(50),yrunt(50),ydd1(100),ydd2(100), * zdd3(70) ,zdd4(50) INCLUDE(common/atmol3) INCLUDE(common/scra7) INCLUDE(common/hermit) INCLUDE(common/wermit) INCLUDE(common/blockc) INCLUDE(common/phycon) INCLUDE(common/mapper) INCLUDE(common/gjs) INCLUDE(common/filel) INCLUDE(common/trntim) common/junkc/ylabel(26),ztype(35),zlist(300),znumb(100),zhead(90), * zheadr(20),zunit(33),ztittt(100),ztitl(120),zspin(30), * zsta,zhz,zgauss,zcont(10),zconta(maxat),zmul(2,maxorb) INCLUDE(common/runlab) INCLUDE(common/infob) INCLUDE(common/nshel) common/symtry/invt(206) INCLUDE(common/funct) INCLUDE(common/foropt) INCLUDE(common/vibrtn) INCLUDE(common/transf) INCLUDE(common/frame) common/czmat/ianz(maxnz,5),bla(maxnz,3),lbla(maxnz,3),nz,nnvar INCLUDE(common/csubst) INCLUDE(common/csubch) INCLUDE(common/ijlab) common/shlnos/qq4,litt(21) INCLUDE(common/shlt) INCLUDE(common/misc) INCLUDE(common/denss) INCLUDE(common/indez) _IF(vector) INCLUDE(common/imisc) _ELSE common/setint/ikn(24),bp01(16),ij12(4) _ENDIF INCLUDE(common/shlinf) common/pkfil/opkfl(3) INCLUDE(common/bshell) common/root/suw(85),nroots(2) common/flips/ib123(13+4*mxprms) INCLUDE(common/shlg70) INCLUDE(common/picon) common/geom/axyz(34) common/pqgeom/abcd(24) INCLUDE(common/ginf) common/type/jtype(2) common/pgeom/gep(8*mxprms*mxprms) common/qgeom/acx(6) common/maxc/cmax(mxprim),cmaxx(4*mxprms+2),ismlp(mxprms*mxprms+2) INCLUDE(common/auxvar) INCLUDE(common/astore) INCLUDE(common/miscg) common/lt/labcdt(4) INCLUDE(common/const) common/shllfo/shllf(12*mxprms+8) INCLUDE(common/cntl2) common/limy/mpppp(23+mxroot) common/reso/iresco(400) common/prpspc/centx(3),mopic(3) INCLUDE(common/datbas) INCLUDE(common/datgue) INCLUDE(common/datplt) INCLUDE(common/datprp) common /miscop/ cmin(16,maxvar), 2 spppp(31),fspa(3,maxat),fspaa(maxvar),ia(maxat+1) INCLUDE(common/copt) common /sver / tver (18) INCLUDE(common/linkan) common /dshlno/ dshlno(22) INCLUDE(common/grad2) common /dshlnf/ dshlnf(24*mxprms + mxprms*mxprms + 15),idshln(4) INCLUDE(common/dmisc) common /setd / setd (ncmax,10),setdd(6),isetd(34) INCLUDE(common/ffq) c... for UHF natorbs INCLUDE(common/unocas) c INCLUDE(common/inxblk) INCLUDE(common/rtdata) c INCLUDE(common/restar) common/restrz/zgam(50) common/restrr/realg(30) INCLUDE(common/restri) INCLUDE(common/restrj) common/restrl/logg(50) c INCLUDE(common/cndx40) INCLUDE(common/cndx41) INCLUDE(common/field) c ... c simons & jorgensen optimisation. c ... INCLUDE(common/zjorgs) common /jorgs/maxj,irecal,opowel,obfgs,obfgx,onrfo,ocut, *outjor,outdeb,maxsta c INCLUDE(common/cntl1) INCLUDE(common/tol) INCLUDE(common/iofile) INCLUDE(common/utilc) INCLUDE(common/prints) INCLUDE(common/blocks) c c symmetry assignment c common/atmol3o/osim1,osim2 INCLUDE(common/fsymas) INCLUDE(common/seerch) common/l/lockk INCLUDE(common/statis) common/runopt/zopti(maxat) INCLUDE(common/chgcc) common/scfwfn/cicoef(2,12),f(25),alpha(325),beta(325), * no(10),nco,nseto,npair,ncores,ibm,old,nset,nopen,nope,noe(10) INCLUDE(common/files) INCLUDE(common/segm) common/scfopt/maxit,mconv,nconv,npunch, * accdi1,accdi2,odiis,icoupl(3),dmpcut,acccc(6),iaccv(2), * rshift(4),iextn,junks,dampoo(7) INCLUDE(common/machin) INCLUDE(common/timez) _IF(parallel) common/scftim/tdiag(10) _ENDIF common/tran/ilifc(maxorb),ntran(maxorb),itran(mxorb3), * ctran(mxorb3),otran,otri INCLUDE(common/tranao) INCLUDE(common/infoa) INCLUDE(common/molsym) common/dnfnw/oden(3),iiden(3),vdnfnw(8,200),rdnfnw(1275), * tdnfnw(50,3),ndnfnw(50),eltotxx,nomoxx c c ------ scrf common blocks c INCLUDE(common/scrf) common/dplrfc/tele(3),tnuc(3),tmol(3),dtot INCLUDE(common/gvalue) c c ----- Pisa solvation common blocks c common/psscrf/ptspac,delect,iconv,opssc, + facnrm,inkblk,itotbq,iscf,ispace,msecp common/surfgn/numbq(maxat),irejec(maxat),cavsze(maxat) * ,nocent,itmax,damper c INCLUDE(common/vdwrad) INCLUDE(common/coval) INCLUDE(common/indxsv) common/orb/nint(9) c c ***** hondo common blocks **** c common/blk1/realx(510),irealx(4) common/sortpk/spk(3412) common/tapes/iko(750) common/funcon/bohr(8) common/cigrad/eds(130) common/specal/ipqrs(14) INCLUDE(common/atmblk) INCLUDE(common/jspec) common/maxlen/maxq,maxqq,omem(2*maxlfn+2) INCLUDE(common/tdhfx) INCLUDE(common/tdhf) INCLUDE(common/ghfblk) INCLUDE(common/qercom) INCLUDE(common/qercmx) common/out/aj(512) common/scfblk/al(34) INCLUDE(common/lattic) INCLUDE(common/indsyx) _IF1(c)c === to placate unicos cft77 common/symmos/imos(43,maxorb),immos(162) INCLUDE(common/defunk) INCLUDE(common/worksp) INCLUDE(common/zlabs) _IFN(charmm) common/small/dipd(3,maxat*3),pold(3,3,maxat*3) ,vcd(maxat*3,6) _ENDIF _IF1(c)c === to placate unicos cft77 c common/mcgrad/av(8) common/incrs/bc(60) INCLUDE(common/crnams) INCLUDE(common/crnamx) _IF(cio,fcio) c flag to avoid recursive calls to caserr common/iotrp/ocaser _ENDIF c ************************************* c ***** end of hondo common blocks *** c ************************************* data field/' '/ data version/' '/ _IF(drf) cdrf start common/c_of_m/pcm,qcm,rcm data pcm,qcm,rcm/3*0.0d0/ data obeen,obeen2,obeen3 /3*.false./ cdrf end _ENDIF c INCLUDE(common/periodic) INCLUDE(common/harmon) INCLUDE(common/zorac) data ac6/'c6','c7','c8','c9','c10','cn'/ data iangs/1,1,1, 2,2,2,2,2, 3,3,3,3,3,3,3, 1 4,4,4,4,4,4,4,4,4/ data iangc/1,1,1, 2,2,2,2,2,2, 3,3,3,3,3,3,3,3,3,3, 1 4,4,4,4, 4,4,4,4,4, 4,4,4,4,4,4 ,0,0,0,0,0,0/ data pnams/'q10','q11c','q11s','q20','q21c','q21s','q22c','q22s', 1 'q30','q31c','q31s','q32c','q32s','q33c','q33s', 2 'q40','q41c','q41s','q42c','q42s','q43c','q43s','q44c','q44s'/ data pnamc/'x','y','z','xx','yy','zz','xy','xz','yz','xxx', 1 'yyy','zzz','xyy','yzz','xxz','xzz','xxy','yyz', 2 'xyz','xxxx','yyyy','zzzz','xxyy','yyzz','xxzz', 3 'xxxy','xxxz','yyyz','xyyy','xzzz','yzzz','xyzz', 4 'xyyz', 'xxyz','lx','ly','lz','px','py','pz'/ c c c set data in /rtdata/ used by integration routines c data madd/17,17,18,18,19,19,20,20,21,21,22,22, & 23,23,24,24,25,25,26,26/ c c roots and weights generated using nag routine d01bcf c rhi contains squares of gauss-hermite roots of order c 2,4,6.......18 c whi are corresponding weights c rlow contains squares of gauss-legendre roots of order c 2,4,6,......,18 c wlow are corresponding weights c rfac contains ratios rlow/rhi c data rhi/ &0.50000000000000d+00,0.27247448713916d+01,0.27525512860841d+00, &0.55253437422632d+01,0.17844927485433d+01,0.19016350919349d+00, &0.85886356890120d+01,0.39269635013583d+01,0.13390972881264d+01, &0.14530352150332d+00,0.11807189489972d+02,0.64147297336620d+01, &0.30859374437175d+01,0.10745620124369d+01,0.11758132021178d+00, &0.15129959781108d+02,0.91242480375311d+01,0.51961525300544d+01, &0.25525898026682d+01,0.89830283456962d+00,0.98747014068481d-01, &0.18528277495852d+02,0.11989993039824d+02,0.75540913261018d+01, &0.43897928867310d+01,0.21805918884504d+01,0.77213792004278d+00, &0.85115442997594d-01,0.21984272840963d+02,0.14972627088426d+02, &0.10093323675221d+02,0.64831454286271d+01,0.38094763614849d+01, &0.19051136350314d+01,0.67724908764929d+00,0.74791882596818d-01, &0.25485979166099d+02,0.18046505467729d+02,0.12771825354869d+02, &0.87697567302685d+01,0.56944233429577d+01,0.33691762702432d+01, &0.16923950797932d+01,0.60323635708175d+00,0.66702230958194d-01/ data whi/ &0.88622692545276d+00,0.81312835447246d-01,0.80491409000551d+00, &0.45300099055090d-02,0.15706732032286d+00,0.72462959522439d+00, &0.19960407221138d-03,0.17077983007414d-01,0.20780232581489d+00, &0.66114701255824d+00,0.76404328552331d-05,0.13436457467813d-02, &0.33874394455481d-01,0.24013861108232d+00,0.61086263373533d+00, &0.26585516843565d-06,0.85736870435883d-04,0.39053905846291d-02, &0.51607985615884d-01,0.26049231026416d+00,0.57013523626248d+00, &0.86285911681258d-08,0.47164843550191d-05,0.35509261355194d-03, &0.78500547264582d-02,0.68505534223466d-01,0.27310560906425d+00, &0.53640590971209d+00,0.26548074740116d-09,0.23209808448653d-06, &0.27118600925380d-04,0.93228400862421d-03,0.12880311535510d-01, &0.83810041398987d-01,0.28064745852853d+00,0.50792947901661d+00, &0.78281997721164d-11,0.10467205795793d-07,0.18106544810936d-05, &0.91811268679300d-04,0.18885226302685d-02,0.18640042387545d-01, &0.97301747641316d-01,0.28480728566998d+00,0.48349569472546d+00/ data rlow/ &0.33333333333333d+00,0.74155574714581d+00,0.11558710999705d+00, &0.86949939491826d+00,0.43719785275109d+00,0.56939115967007d-01, &0.92215660849206d+00,0.63467747623464d+00,0.27618431387246d+00, &0.33648268067507d-01,0.94849392628837d+00,0.74833462838728d+00, &0.46159736149627d+00,0.18783156765245d+00,0.22163568807218d-01, &0.96346127870282d+00,0.81742801326687d+00,0.59275012773154d+00, &0.34494237942742d+00,0.13530001165525d+00,0.15683406607401d-01, &0.97275575129749d+00,0.86199133320339d+00,0.68426201565315d+00, &0.47237153700448d+00,0.26548115726894d+00,0.10183270400277d+00, &0.11675871940146d-01,0.97891421016235d+00,0.89222197421380d+00, &0.74931737854740d+00,0.57063582016217d+00,0.38177105339712d+00, &0.20977936861551d+00,0.79300559811486d-01,0.90273770256471d-02, &0.98320148322563d+00,0.91359942257427d+00,0.79673916319752d+00, &0.64594166107702d+00,0.47843096553757d+00,0.31334338332122d+00, &0.16953901896600d+00,0.63446670693112d-01,0.71868028362264d-02/ data wlow/ &0.10000000000000d+01,0.34785484513745d+00,0.65214515486255d+00, &0.17132449237917d+00,0.36076157304814d+00,0.46791393457269d+00, &0.10122853629038d+00,0.22238103445337d+00,0.31370664587789d+00, &0.36268378337836d+00,0.66671344308689d-01,0.14945134915058d+00, &0.21908636251598d+00,0.26926671931000d+00,0.29552422471475d+00, &0.47175336386513d-01,0.10693932599532d+00,0.16007832854335d+00, &0.20316742672307d+00,0.23349253653835d+00,0.24914704581340d+00, &0.35119460331752d-01,0.80158087159761d-01,0.12151857068790d+00, &0.15720316715819d+00,0.18553839747794d+00,0.20519846372130d+00, &0.21526385346316d+00,0.27152459411755d-01,0.62253523938648d-01, &0.95158511682493d-01,0.12462897125553d+00,0.14959598881658d+00, &0.16915651939500d+00,0.18260341504492d+00,0.18945061045507d+00, &0.21616013526485d-01,0.49714548894970d-01,0.76425730254889d-01, &0.10094204410629d+00,0.12255520671148d+00,0.14064291467065d+00, &0.15468467512627d+00,0.16427648374583d+00,0.16914238296314d+00/ data rfac/ &0.66666666666667d+00,0.27215603006790d+00,0.41992718021791d+00, &0.15736566546394d+00,0.24499839134006d+00,0.29942188282334d+00, &0.10736939391571d+00,0.16162041638918d+00,0.20624663818033d+00, &0.23157228207121d+00,0.80331896688366d-01,0.11665879303696d+00, &0.14958091987121d+00,0.17479825778177d+00,0.18849566212812d+00, &0.63679037660486d-01,0.89588534847421d-01,0.11407481291265d+00, &0.13513427777031d+00,0.15061737139021d+00,0.15882410982598d+00, &0.52501143266839d-01,0.71892563268415d-01,0.90581644583619d-01, &0.10760679357614d+00,0.12174729195090d+00,0.13188408619684d+00, &0.13717689210026d+00,0.44527932183337d-01,0.59590208781963d-01, &0.74238913033865d-01,0.88018358749513d-01,0.10021614971993d+00, &0.11011383507948d+00,0.11709216189089d+00,0.12069995716395d+00, &0.38578132580971d-01,0.50624727552267d-01,0.62382560132156d-01, &0.73655596266152d-01,0.84017456504924d-01,0.93002965172432d-01, &0.10017697462623d+00,0.10517713322195d+00,0.10774456465678d+00/ c c data amps/24.0d0,30.0d0,35.0d0,39.0d0,43.0d0,47.0d0,51.0d0,55.0d0, c60.0d0/ data ipoint/0,1,3,6,10,15,21,28,36/ data ix/0, + 1,0,0, + 2,0,0,1,1,0, + 3,0,0,2,2,1,0,1,0,1, + 4,0,0,3,3,1,0,1,0,2,2,0,2,1,1/ data iy/0, + 0,1,0, + 0,2,0,1,0,1, + 0,3,0,1,0,2,2,0,1,1, + 0,4,0,1,0,3,3,0,1,2,0,2,1,2,1/ data iz/0, + 0,0,1, + 0,0,2,0,1,1, + 0,0,3,0,1,0,1,2,2,1, + 0,0,4,0,1,0,1,3,3,0,2,2,1,1,2/ c ... data jsym/1,2,1,3,4,1,4,3,2,1,5,6,7,8,1,6,5,8,7,2,1,7,8 * ,5,6,3,4,1,8,7,6,5,4,3,2,1/ data nix/0, + 1,0,0, + 2,1,1,0,0,0, + 3,2,2,1,1,0,0,1,0,0, + 4,0,0,3,3,1,0,1,0,2,2,0,2,1,1/ data niy/0, + 0,1,0, + 0,1,0,2,1,0, + 0,1,0,1,2,3,2,0,1,0, + 0,4,0,1,0,3,3,0,1,2,0,2,1,2,1/ data niz/0, + 0,0,1, + 0,0,1,0,1,2, + 0,0,1,1,0,0,1,2,2,3, + 0,0,4,0,1,0,1,3,3,0,2,2,1,1,2/ data isx /1,0,0,1,1,0,1/ data isy /0,1,0,1,0,1,1/ data isz /0,0,1,0,1,1,1/ data irrep/0,0,0,1,0,0,0,1,0,1,1,0,0,0,1,1,0,1,0,1,1,1,1,1/ data idh /-1,1,-1,1,-1,1,-1,1,-1,-1,1,1,-1,-1,-1,-1,1,1,-1,-1,1, 11,1,1,-1,-1,-1,-1,-1,1,-1,-1,1,-1,1,1,-1,-1,-1,-1,1,1,-1,-1,1, 2-1,1,1,-1/ data jdh /-1,1,-1,1,-1,-1,-1,-1,1/ c c list of all possible runtype's c data zrunt/ *'scf','trans','ci','saddle','optimize','optxyz', *'gradient','force','adapt','analyse','gf','tda', *'jorgense','branch','integral','rpa','sacci', *'irc',2*'--------', *'index4', 'polariza', 'fockder','hessian','dipder', *'polder','magnetiz', 'intensit','test', 'lagrange', *'hyperpol','lazzeret','raman' ,'infrared',6*'--------', *'mopac','response','montec',7*'********'/ data yrunt/ *'scf ','tran','ci ','sadd','opti','optx','grad', *'forc','adap','anal','gf' ,'tda' ,'jorg','bran', *'inte','rpa' ,'sacc','irc ',2*'----', *'inde','pola','fock','hess','dipd', *'pold','magn','inte','test','lagr', *'hype','lazz','rama','infr',6*'----', *'mopa','resp','mont',7*'****'/ c c-weights c ams data deleted, all atomic masses should now be handled by c amass_get function c _IF1()c _IF1()c after some discussion, it has been decided to replace the _IF1()c averaged isotope at. weights with values for the _IF1()c leading isotope .. should have minor impact on calc. _IF1()c vib. frequencies (chap2.vtab to be modified ..) _IF1() data ams/1.00797d0,4.0026d0,6.939d0,9.0122d0,10.811d0, _IF1() *12.01115d0,14.0067d0,15.9994d0,18.9984d0,20.183d0, _IF1() *22.9898d0,24.312d0,26.9815d0,28.086d0,30.9738d0, _IF1() *32.064d0,35.453d0,39.948d0,39.102d0,40.08d0,44.956d0, _IF1() *47.90d0,50.942d0,51.996d0,54.9380d0,55.85d0,58.9332d0, _IF1() *58.71d0,63.54d0,65.37d0,69.72d0,72.59d0,74.9216d0, _IF1() *78.96d0,79.909d0,83.80d0,85.47d0,87.62d0,88.905d0, _IF1() *91.22d0,92.906d0,95.94d0,99.0d0,101.07d0,102.905d0, _IF1() *106.4d0,107.87d0,112.40d0,114.82d0,118.69d0,121.75d0, _IF1() *127.60d0,126.9044d0,131.30d0/ _IF1() _IF1() see new mass code _IF1() _IF1() data ams/ _IF1() + 1.0078252d0, 4.0026036d0,7.016005d0,9.012186d0,11.0093051d0, _IF1() + 12.000000d0,14.0030744d0,15.9949149d0,18.998405d0,19.9924404d0, _IF1() + 22.989773d0,23.985045d0,26.981535d0,27.976927d0,30.973763d0, _IF1() + 31.972074d0,34.968854d0,39.962384d0,38.963714d0,39.962589d0, _IF1() + 44.955919d0,47.947948d0,50.943978d0,51.940514d0,54.938054d0, _IF1() + 55.93493d0,58.933189d0, 57.93534d0,62.92959d0,63.929145d0, _IF1() + 68.9257d0,73.921d0,74.921d0,79.916d0,78.914d0,83.911d0, _IF1() + 84.911d0,87.905d0,88.905d0, 89.904d0, 92.906d0,97.906d0, _IF1() + 98.906d0,101.903d0,102.904d0,105.903d0,106.905d0,113.903d0, _IF1() + 114.904d0,119.902d0,120.903d0,127.904d0,126.9043d0,131.904d0/ c cjvl cjvl add 7,8,9 points hermite quadrature cjvl (hfff is dimensioned 7+8+9=24) cjvl allows up to g-functions in dma analysis cjvl M.Abramowitz, I.A.Stegun, Handbook of Mathematical Fucntions cjvl 9th printing, (Dover publications, New York) (1972) page 924 c data h /0.0d0, +-.707106781186548d0,.707106781186548d0, +-1.22474487139159d0,0.0d0, + 1.22474487139159d0,-1.65068012388578d0,-.524647623275290d0, +.524647623275290d0,1.65068012388578d0, +-2.02018287045609d0,-.958572464613819d0,0.0d0, + .958572464613819d0,2.02018287045609d0,-2.350604973674d0, + -1.335849074014d0,-0.436077411928d0,0.436077411928d0, + 1.335849074014d0, 2.350604973674d0, + -2.651961356835d0, -1.673551628767d0, + -0.81628788285896d0, 0.0d0, 0.81628788285896d0, + 1.673551628767d0 , 2.651961356835d0, + -2.930637420257d0, -1.981656756696d0, + -1.157193712447d0, -0.3811869902073d0, + 0.3811869902073d0, 1.157193712447d0, + 1.981656756696d0, 2.930637420257d0, + -3.190993201781528d0, -2.266580584531843d0, + -1.468553289216668d0, -0.723551018752838d0, 0.0d0, + 0.723551018752838d0, 1.468553289216668d0, + 2.266580584531843d0, 3.190993201781528d0 / c data w /1.77245385090552d0, +.8862269254528d0,.8862269254528d0, +.2954089751509d0,1.181635900604d0, + .2954089751509d0, 8.131283544725d-02,8.049140900055d-01, + 8.049140900055d-01,8.131283544725d-02, + 1.995324205905d-02,3.936193231522d-01, + 9.453087204829d-01,3.936193231522d-01,1.995324205905d-02, + 4.530009905509d-03, + 1.570673203229d-01, 7.246295952244d-01,7.246295952244d-01, + 1.570673203229d-01, 4.530009905509d-03, + 0.9717812450995d-03, 0.5451558281913d-01, + 0.4256072526101d0, 0.8102646175568d0, 0.4256072526101d0, + 0.5451558281913d-01, 0.9717812450995d-03, 0.1996040722114d-03, + 0.1707798300741d-01, 0.2078023258149d0, 0.6611470125582d0, + 0.6611470125582d0, 0.2078023258149d0, 0.1707798300741d-01, + 0.1996040722114d-03, 0.3960697726326d-04, 0.4943624275537d-02, + 0.8847452739438d-01, 0.4326515590026d0, 0.7202352156061d0, + 0.4326515590026d0, 0.8847452739438d-01, + 0.4943624275537d-02, 0.3960697726326d-04 / c data ydd1 / *'safe','minb','bypa','nosy','zmat','ipri', *'nopr','angs','ang ','adap','line','main', *'mfil','seco','sfil','ffil','tfil','dmfi', *'twop','cifi','afil','maxb','loop','rloo', *'dump','inte','titl','prin','accu','supe', *'atom','geom','basi','gtos','stos','gaus', *'symm','char','norm','mult','rest','pseu', *'ecp' ,'form','fiel','comb','mapp','free', *'hfil','punc','denf','scrf','pssc','orie', *'symt','elec','dege','grou','vers','xfie', *'moro','reac','harm','zora','bqbq','blur', *'news','chm ','bqfo','****','****','****', *'****','****','****','****','****','****', *'****','****','****','****','****','****', *'****','****','****','****','****','****', *'****','****','****','****','****','****', *'****','****','****','****' * / data ydd2 / *'maxc','thre','npun','damp','lock', *'swap','conv','leve','valu','xtol', *'step','lsea','tolm','tols','tans','minm', *'diis','orbs','noci','stat','simu','sort', *'augm','onep','hess','cive','cano','newt', *'line','lagr','jkop','ciac','supa','trac', *'casp','supe','pass','cipa','stop','open', *'popl','upda','nucl','prop','cent','sele', *'maxj','reca','powe','bfgs','bfgx','rfo ', *'cuto','optp','optd','mine','maxe','pref', *'inne','less', *'ente','runt','conf','loca','boys','lmo', *'grap','core','irc','acti','dire','i.p.', *'ip' ,'mull','mult','mcsc','dma', 'mrdc', *'full','mode','rpa' ,'sacc','mopa','vect', *'scft','nato','potf','omit','ccsd','qcis', *'dpa', 'save','hmat','nbo', 'fort','park', *'cdft','dft' ,'****','****' / data zdd3 / 1'output','cards','vcd','gtens','field','skip','imptprin','open', 2'ncoorb','keepfock','jacobi','oscf','grhf','contract','weights', 7'uhf','canonica','open-sin','sections','density', 8'mos','order','epsnes','ignore','salvage','shells','orbcore', b 'gauge','copyfile','reorder','restrict','irest2', c'irest3','irest4','irest5','mp2','seczero','closed', d'spdoc', 'spuoc','helfeygr','mprest','mp3','pwftol' e,'origin','fcm','pump2','ci','icflag' f,'frozen','minfc','adaptint','cpf', g'optorb','mpflag','nonuclea','frequenc', h'onelec','cutoff','chfconv','perturba','mixed', i'noprint','irestp','irest1','debug','mpasses','irest6','ordermos', j'********'/ data zdd4 / 'hfscf','gradient','gradone','optimize','force', 1 'check', 'intermol', 'ghost1', 'ghost2', 'supermol', 2 'dispersi', 'multipol', 'index4', 'polariza', 3 ' ',' ','magnetiz', 'saddle','integral', 4 'fockder','hessian','dipder','polder','adapt', 5 'scf','potentia','cichf','property','intensit', 6 'optimise','energy','moguess','test','drt', 7 'polarisa','magnetis','cisort', 8 'lagrange','lazzeret','hyperpol', 9 'allinfo','raman','infrared',7*' '/ data ylabel /'1s','2s','2p','2sp','3s','3p','3sp','3d', + '4s','4p','4sp','4d','5s','5p','5d', + 's','p','d','f','g','k','l','m','5sp', + '****','****'/ data nbfs /1,1,3,4,1,3,4, 6,1,3,4, 6,1,3, 6,1,3, 6,10,15, + 1,4, 6,4/ data minf /1,1,2,1,1,2,1, 5,1,2,1, 5,1,2, 5,1,2, 5,11,21, + 1,1, 5,1/ data maxf /1,1,4,4,1,4,4,10,1,4,4,10,1,4,10,1,4,10,20,35, + 1,4,10,4/ data nangm /1,1,2,2,1,2,2, 3,1,2,2, 3,1,2, 3,1,2, 3, 4, 5, + 1,2, 3,2/ c 1s data stos1 / +1.24d0,1.69d0, +2.69d0,3.68d0,4.68d0,5.67d0,6.67d0,7.66d0,8.65d0,9.64d0, +10.61d0,11.59d0,12.56d0,13.53d0,14.50d0,15.47d0,16.43d0,17.40d0, +18.61d0,19.58d0, +20.56d0,21.54d0,22.53d0,23.52d0,24.50d0,25.49d0,26.47d0,27.46d0, +28.44d0,29.43d0, +30.42d0,31.40d0,32.39d0,33.37d0,34.36d0,35.34d0, +36.32d0,37.31d0,38.29d0,39.27d0,40.26d0,41.24d0, +42.22d0,43.21d0,44.19d0,45.17d0,46.15d0,47.14d0, +48.12d0,49.10d0,50.08d0,51.07d0,52.05d0,53.03d0/ c 2sp data stos2 / +0.00d0,0.00d0, +0.80d0,1.15d0,1.50d0,1.72d0,1.95d0,2.25d0,2.55d0,2.88d0, +3.48d0,3.90d0,4.36d0,4.83d0,5.31d0,5.79d0,6.26d0,6.74d0, +7.26d0,7.74d0, +8.22d0,8.70d0,9.18d0,9.66d0,10.13d0,10.61d0,11.09d0,11.56d0, +12.04d0,12.52d0, +12.99d0,13.47d0,13.94d0,14.40d0,14.87d0,15.34d0, +15.81d0,16.28d0,16.72d0,17.19d0,17.66d0,18.12d0, +18.59d0,19.05d0,19.51d0,19.97d0,20.43d0,20.88d0, +21.33d0,21.79d0,22.25d0,22.71d0,23.17d0,23.63d0/ c 3sp data stos3 / +10*0.0d0, +1.75d0,1.70d0,1.70d0,1.75d0,1.90d0,2.05d0,2.10d0,2.33d0, +2.75d0,3.01d0, +3.21d0,3.44d0,3.67d0,3.89d0,4.11d0,4.33d0,4.55d0,4.76d0, +4.98d0, 5.19d0, +5.26d0,5.58d0,5.90d0,6.22d0,6.54d0,6.86d0, +7.18d0, 7.49d0, 7.97d0, 8.21d0, 8.51d0, 8.82d0, +9.14d0, 9.45d0, 9.77d0,10.09d0,10.41d0,10.74d0, +11.08d0,11.39d0,11.71d0,12.03d0,12.35d0,12.66d0/ c 3d data stos4 / +20*0.0d0, +1.10d0,1.90d0,2.55d0,3.05d0,3.45d0,3.75d0,4.10d0,4.35d0, +4.60d0, 4.90d0, +5.26d0,5.58d0,5.90d0,6.22d0,6.54d0,6.86d0, +7.18d0, 7.49d0, 7.97d0, 8.21d0, 8.51d0, 8.82d0, +9.14d0, 9.45d0, 9.77d0,10.09d0,10.41d0,10.74d0, +11.08d0,11.39d0,11.71d0,12.03d0,12.35d0,12.66d0/ c 4sp data stos5 / +18*0.0d0, +1.43d0,1.36d0, +1.60d0,1.70d0,1.70d0,1.75d0,1.65d0,1.55d0,1.55d0,1.60d0, +1.60d0,1.90d0, +1.80d0,2.00d0,2.12d0,2.22d0,2.38d0,2.54d0, +3.02d0, 3.16d0, 3.29d0, 3.48d0, 3.67d0, 3.87d0, +4.05d0, 4.24d0, 4.41d0, 4.59d0, 4.76d0, 4.93d0, +4.65d0, 4.89d0, 5.12d0, 5.36d0, 5.59d0, 5.82d0/ c 4d data stos6 / +36*0.0d0, +0.00d0, 0.00d0, 1.40d0, 1.95d0, 2.40d0, 2.70d0, +3.00d0, 3.20d0, 3.45d0, 3.60d0, 3.75d0, 3.95d0, +4.65d0, 4.89d0, 5.12d0, 5.36d0, 5.59d0, 5.82d0/ c 5sp data stos7 / +36*0.0d0, +1.90d0, 1.80d0, 1.80d0, 1.90d0, 1.90d0, 1.95d0, +1.85d0, 1.75d0, 1.75d0, 1.80d0, 1.80d0, 2.10d0, +2.05d0, 2.15d0, 2.20d0, 2.28d0, 2.42d0, 2.57d0/ c data rleesf/1.20d+00,1.00d+00,1.03d+00,1.03d+00,1.03d+00,1.00d+00, 1 0.99d+00,0.99d+00,1.00d+00,1.00d+00,1.00d+00,1.00d+00, 2 1.00d+00,1.00d+00,1.00d+00,1.00d+00,1.00d+00,1.00d+00, 3 12*1.00d+00,6*0.00d+00, 4 1.15d+00,1.00d+00,1.12d+00,1.12d+00,1.12d+00,1.04d+00, 5 0.98d+00,0.98d+00,1.00d+00,1.00d+00,1.00d+00,1.00d+00, 6 1.00d+00,1.00d+00,1.02d+00,1.01d+00,1.01d+00,1.00d+00, 7 12*1.00d+00,6*0.00d+00/ data c11al/2*0.375d0,2*-0.125d0,2*0.125d0,2*-0.125d0,2*0.375d0, c2*0.125d0/ data c11be/-0.25d0,2*0.25d0,4*-0.25d0,0.25d0,-0.75d0,0.75d0,0.25d0 c,0.75d0/ data c31al/2*0.125d0,2*0.625d0,2*0.375d0,2*0.625d0,2*0.125d0, c2*0.375d0/ data c31be/-0.25d0,0.75d0,5*-0.25d0,-1.25d0,3*-0.25d0,0.75d0/ data c33al/2*1.375d0,2*0.875d0,2*1.125d0,2*0.875d0,2*1.375d0, c2*1.125d0/ data c33be/-0.75d0,2*-0.25d0,2*-0.75d0,-0.25d0,-0.75d0,-0.25d0, *-1.25d0,0.25d0,-0.25d0,-0.75d0/ data ncom/1,6,3,6,3,6,6,7,10,10,3,10,10,9,1,3,3,1,1,6,3,3/ data lin/0,1,0,0,2,0,0,1,1,0,3,0,0,2,2,1,0,1,0,1,4,0,0,3,3,1,0,1, + 0,2,2,0,2,1,1,5,0,0,4,4,1,0,1,0,3,3,2,0,2,0,3,1,1,2,2,1, + 6,0,0,5,5,1,0,1,0,4,4,2,0,2,0,4,1,1,3,3,0,3,3,2,1,2,1,2/ data min/0,0,1,0,0,2,0,1,0,1,0,3,0,1,0,2,2,0,1,1,0,4,0,1,0,3,3,0, + 1,2,0,2,1,2,1,0,5,0,1,0,4,4,0,1,2,0,3,3,0,2,1,3,1,2,1,2, + 0,6,0,1,0,5,5,0,1,2,0,4,4,0,2,1,4,1,3,0,3,2,1,3,3,1,2,2/ data nin/0,0,0,1,0,0,2,0,1,1,0,0,3,0,1,0,1,2,2,1,0,0,4,0,1,0,1,3, + 3,0,2,2,1,1,2,0,0,5,0,1,0,1,4,4,0,2,0,2,3,3,1,1,3,1,2,2, + 0,0,6,0,1,0,1,5,5,0,2,0,2,4,4,1,1,4,0,3,3,1,2,1,2,3,3,2/ data ngmx,nfmx,nomx,ncmx,ntmx,ntcol,icon,npmx/ *1000,1024,1024,100,20,20,24*0,100/ data zhead/' ',' po','tentia','l ',' ', $ ' ','magnet','ic shi','elding',' ', $ ' ',' elec','tric f','ield ',' ', $ ' ele','ctric ','field ','gradie','nts ', $ ' ',' dipo','le mom','ents ',' ', $ ' ','quadru','pole m','oments',' ', $ ' diama','gnetic',' susce','ptibil','ities ', $ ' ',' seco','nd mom','ents ',' ', $ ' ',' octup','ole mo','ments ',' ', $ ' th','ird mo','ments ','(part ','a) ', $ ' th','ird mo','ments ','(part ','b) ', $ ' h','exadec','apole ','moment','s ', $ ' fo','urth m','oments',' (even',') ', $ ' f','ourth ','moment','s (odd',') ', $ ' ',' o','verlap',' ',' ', $ ' p','lanar ','densit','y ',' ', $ ' ','line d','ensity',' ',' ', $ ' c','harge ','densit','y ',' '/ data zheadr/ *' isot','ropic ','coupli','ng con','stants', *'anisot','ropic ','coupli','ng con','stants', *' a','ngular',' momen','tum (l',') ', *' ',' l','/(r**3',') ',' '/ data ztittt/' 1/r ',9*' ', $ 'sg(xx)','sg(yy)','sg(zz)','sg(xy)','sg(xz)','sg(yz)', 1 ' 1/r ','xx/rrr','yy/rrr','zz/rrr', $ ' ex ',' ey ',' ez ',7*' ', $ 'fg(xx)','fg(yy)','fg(zz)','fg(xy)','fg(xz)','fg(yz)', 1 4*' ', $ ' x ',' y ',' z ',7*' ', $ 'qm(xx)','qm(yy)','qm(zz)','qm(xy)','qm(xz)','qm(yz)', 1 ' rsqd ',3*' ', $ 'ch(xx)','ch(yy)','ch(zz)','ch(xy)','ch(xz)','ch(yz)', 1 ' rsqd ',3*' ', $ ' xx ',' yy ',' zz ',' xy ',' xz ',' yz ', 1 ' rr ',3*' ', $ 'o(xxx)','o(xyy)','o(xzz)','o(yxx)','o(yyy)','o(yzz)', 1 'o(zxx)','o(zyy)','o(zzz)','o(xyz)', $ ' xxx ',' xyy ',' xzz ',' yxx ',' yyy ',' yzz ', 1 ' zxx ',' zyy ',' zzz ',' xyz '/ data ztitl/ ' xrr ',' yrr ',' zrr ',7*' ', $ 'hxxxx ','hyyyy ','hzzzz ',' xxrr ',' yyrr ',' zzrr ', 1 ' rrrr ',' xyrr ',' xzrr ',' yzrr ', $ ' xxxx ',' yyyy ',' zzzz ',' xxyy ',' xxzz ',' yyzz ', 1 ' xxrr ',' yyrr ',' zzrr ',' rrrr ', $ ' xyxx ',' xyyy ',' xyzz ',' xzxx ',' xzyy ',' xzzz ', 1 ' yzxx ',' yzyy ',' yzzz ',' ', $ ' 1 ',9*' ', $ ' dxy ',' dxz ',' dyz ',7*' ', $ ' dx ',' dy ',' dz ',7*' ', $ ' df ',9*' ', *' a ',9*' ', *' t(xx)',' t(yy)',' t(zz)',' t(xy)',' t(xz)',' t(yz)', *4*' ', *' lx ',' ly ',' lz ',7*' ', *'lx/rrr','ly/rrr','lz/rrr',7*' '/ data zunit/ *'esu/cm',' ',' ', *'ppm',' ',' ', *'10**8 dy','n/esu',' ', *'10**16 e','su/cm**3',' ', *'debye',' ' ,' ' , *'10**-26 ','esu.cm**',' ', *'10**-6 ','emu/mol',' ', *'10**-16 ','cm**2',' ', *'10**-34 ','esu.cm**','3', *'10**-24 ','cm**3',' ', *'10**-24 ','cm**3',' ' / data cconv/ *9.07618d0,17.7497d0,.171524d0,.324123d0,2.54154d0, *1.344911d0,.79198d0,.2800116d0,.711688d0,.14818d0,.14818d0/ c c-weights c atwt data deleted, all atomic masses should now be handled by c amass_get function c _IF1() data atwt/ _IF1() *1.0078252d0,4.0026036d0,7.016005d0,9.012186d0,11.0093051d0, _IF1() *12.0d0,14.0030744d0,15.9949149d0,18.998405d0,19.9924404d0, _IF1() *22.989773d0,23.985045d0,26.981535d0,27.976927d0,30.973763d0, _IF1() *31.972074d0,34.968854d0,39.962384d0,38.963714d0,39.962589d0, _IF1() *44.955919d0,47.947948d0,50.943978d0,52.940514d0,54.938054d0, _IF1() *55.93493d0,58.933189d0,57.93534d0,62.92959d0,63.929145d0/ data itps,maxnt/5,22/ data zsta,zhz,zgauss/'****','mhz','gauss'/ data zspin/ *'h1 ','he3 ','li7 ','be9 ','b11 ','c13 ','n14 ', *'o17 ','f19 ','ne21','na23','mg25','al27','si29', *'p31 ','s33 ','cl35','ar39','k39 ','ca43','sc45', *'ti47','v51 ','cr53','mn55','fe57','co59','ni61', *'cu63','zn67'/ data cspin/ *2.792780d0,-2.1275d0,1.085467d0,-0.392533d0,0.896167d0, *0.7024d0,0.2018d0,-0.37874d0,2.6288d0,-0.2206d0, *.739167d0,-.17106d0,.72828d0,-.5553d0,1.1317d0, *.2144333d0,.273943d0,-.185714d0,.1304667d0,-.188143d0, *.679486d0,-.15766d0,.7355714d0,-.1581333d0,.6888d0, *.0902d0,.6641429d0,-.2495667d0,.742d0,.1751d0/ data ztype/'s ', + 'x','y','z', + 'xx','yy','zz','xy','xz','yz', + 'xxx','yyy','zzz','xxy','xxz','xyy','yyz','xzz', + 'yzz','xyz', + 'xxxx','yyyy','zzzz','xxxy','xxxz','yyyx','yyyz', + 'zzzx','zzzy','xxyy','xxzz','yyzz','xxyz','yyxz', + 'zzxy' / data bias,nvar/ *5.0d0,.0001d0,.001d0,.1d0,.000001d0,.001d0,.0d0,.0d0, *0,10,10,50,0,0,0,0,1,1,1,0,1,1/ data ncs/ *0,1,1,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4, *0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2, *0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1/ data nos/ *1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0, *0,0,0,0,1,1,1,1,1,0,0,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0, *0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,1,1,1/ data npopul/ *1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0, *0,0,0,0,1,2,3,4,5,0,0,0,1,2,3,4,5,0,0,0,0,0,0,0,0,0,0,0,0,0, *0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,3,4,5,6,7,8,9,0 / data ajm/ *-1.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, * 0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *-1.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, * 0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,-1.6666666667d0,.1333333333d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,.0d0,.0d0,-.6666666667d0,-0.0666666667d0,.0d0,.0d0,.0d0, *.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,-.33333333333d0,-.1333333333d0,.0d0, *.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,-.1666666667d0, *-0.0166666667d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *-0.0666666667d0,0.0053333333d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0/ data ajm1/ *-1.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, * 0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, * 0.0d0,0.0d0,-1.6666667d0, 0.1333333d0,0.0d0,0.0d0,0.0d0,0.0d0, *0.0d0,0.0d0,0.0d0, * 0.0d0,0.0d0,-0.6666667d0,-0.0666667d0,0.0d0,0.0d0,0.0d0,0.0d0, *0.0d0,0.0d0,0.0d0, * 0.0d0,0.0d0,-0.3333333d0,-0.1333333d0,0.0d0,0.0d0,0.0d0,0.0d0, *0.0d0,0.0d0,0.0d0, * 0.0d0,0.0d0,-0.1666667d0,-0.0166667d0,0.0d0,0.0d0,0.0d0,0.0d0, *0.0d0,0.0d0,0.0d0, * 0.0d0,0.0d0,-0.0666667d0, 0.0053333d0,0.0d0,0.0d0,0.0d0,0.0d0, *0.0d0,0.0d0,0.0d0, * 0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *-1.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0/ data ajm2/ *.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,-1.8d0,.05714286d0,.05714286d0, *0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,-.8d0,-.10612245d0, *.0367347d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0, *-.4666666667d0,-.07891156d0,-.0154195d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,.0d0,-.3d0,-0.05d0,-0.05d0,.0d0,.0d0,.0d0,.0d0,.0d0, *.0d0,.0d0,0.0d0,-.2d0,-0.05714286d0,-.05714286d0,0.0d0, $0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, *-0.13333333d0,-0.022222222d0,-0.022222222d0,0.0d0, $0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, *-0.08571429d0,-0.01449396d0,-0.002832153d0,0.0d0, $0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, *-0.05d0,-0.00663265d0,0.002295918d0,0.0d0, $0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0, *-0.022222222d0,0.000705467d0,0.000705467d0,0.0d0, * 0.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0,.0d0/ data ird,iwr,ipu/ 9,6,7/ data ntapes/1,2,3,4,8/ data ooprnt,opun7/.false.,.false./ data omax,maxbrd/.true.,0/ data ologf,logf/.false.,0/ data ti,tx/ 0.0d0,0.0d0/ data limit1,limit2,limit3,mxtask/ * 71, 98, 120, 50/ data prmoms/3*-1.0d0/ data indx/0/ data cov /0.57d0, 2.50d0, * 2.53d0, 2.00d0, 1.53d0, 1.46d0, 1.42d0, 1.38d0, 1.34d0,3.00d0, * 2.91d0, 2.69d0, 2.46d0, 2.23d0, 2.08d0, 1.93d0, 1.87d0,3.50d0, * 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0,2.00d0, * 2.00d0, 3.00d0, 2.00d0, 3.00d0, * 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, 2.00d0, * 64*2.0d0/ c c ----- van der waals radii data in au, atomic number ordering c data radvdw/ * 2.26767d0,1.87083d0, 2*0.0d0, 4.10071d0, 3.495995d0, * 2.83459d0, 2.645617d0, 2.551131d0, 3*0.0d0, 4.78101d0, * 4.23299d0, 3.590481d0, 3.495995d0, 3.40151d0, 14*0.0d0, * 3.81725d0, 3.77945d0,3.77945d0,3.684967d0, 15*0.0d0, * 4.15740d0, 4.15740d0, 4.062913d0, 26*0.0d0, * 2.83459d0, 25*0.0d0 / _IF1()c --- angstrom _IF1() data radvdw/1.2d0,4*0.0d0,1.85d0,1.5d0,1.4d0,1.35d0,5*0.0d0, _IF1() * 1.9d0,1.85d0,1.8d0,17*0.0d0,1.95d0,17*0.0d0,2.15d0,52*0.0d0/ _IF(parallel) c imode flag - how to divide up grids over processors, set default (serial) common/pgraph/imode,idum(2) data imode/1/ _ENDIF _IF(cio,fcio) data ocaser/.false./ _ENDIF data nseto,ncores,npair,nset,nopen,nope/6*0/ _IF(cray) c c PS - try and avoid conflict on cray c data nfblck/94/ _ELSE data nfblck/58/ _ENDIF data timsec,walsec,tstart,estart/102*0.0d0/ c c common/periodic c data zelem/ $ 'h ', 'he', $ 'li', 'be', 'b ', 'c ', 'n ', 'o ', 'f ', 'ne', $ 'na', 'mg', 'al', 'si', 'p ', 's ', 'cl', 'ar', $ 'k ', 'ca', $ 'sc', 'ti', 'v ', 'cr', 'mn', $ 'fe', 'co', 'ni', 'cu', 'zn', $ 'ga', 'ge', 'as', 'se', 'br', 'kr', $ 'rb','sr','y ','zr','nb','mo','tc','ru','rh','pd','ag','cd', $ 'in','sn','sb','te','i ','xe','cs','ba','la','ce','pr','nd', $ 'pm','sm','eu','gd','tb','dy','ho','er','tm','yb','lu','hf', $ 'ta','w ','re','os','ir','pt','au','hg','tl','pb','bi','po', $ 'at','rn','fr','ra','ac','th','pa','u ','np','pu','am','cm', $ 'bk','cf','es','fm','md','no','lw' / c c common/harmon c data oharm,opharm/.false.,.false./ c c common/zorac c data ozora,onlys,onlyp,onlyd,onlyf,onlyg,oscalz,opzora, 1 op2zora,ocontr,oioraz,odiag_z 2 /5*.false., 2*.true., 5*.false./ data oint_zora,o1e_zora,osmall_zora/3*.false./ data icoul_z,isexch_z/2,0/ data niter_z/100/,opre_zora/.false./,int_zora/1/ data onoext_z,oso,ocors_z/3*.false./ data cspeed/137.0359895d0/ data is_z/0/,igauge_z/0/ c end block data savscf c implicit REAL (a-h,p-w),integer (i-n),logical (o) implicit character *8 (z),character *1 (x) implicit character *4 (y) c c... block data to initialise variables that could be better c... handled by save statements in subroutines c... unfortunately some compilers have trouble with those c... (variables have been checked not to cause interfeence c... in any of the other routines mentioned below) c c... subroutines affected : c randd (anala) : u c adapt (guess) : idadap c chekpp (input) : ifirst c sinfo (integc) : ijato,klato,ijshlo c fj (integb) : common/fjsav/dp,dm,tab,hm,ep,em c fm (integb) : common/fmsav/t,est,ect c fsi (integb) : common/fsisav/errfs,dawfs c extrpd/extrpm(scf): common/extsav/odampr,oextpr c c... machine specific uses are left alone in: c mxmb (FPS-MAX) (machscf) : ienter,ndots,lenofp,lenofl,ifun c ioerr (Apollo) (machscf) : igain c timef (atpghs) (machscf) : ienter,tst c get (io for ?) (machscf) : irbuf,iselb c oipsci (ipsc) (machscf) : icount c proc21 (FPS) (util3) : arg c jksup1 (FPS) (util3) : arg c c.. in model are saved but not pre-initialised : c model (model) : nr,nr3,len173 c c for fixnag (util3/scf) seperate commons nagsav/nagsat are used c common /saveco/ u,idadap,ifirst,ijato,klato,ijshlo c parameter (maxf=10) character*20 fail(maxf) integer nfail(maxf),ifails(maxf) common/nagsat/ fail common/nagsav/ nfail,nf,ifails c common/fjsav/dp,dm,tab,hm,ep,em common/fmsav/t,est,ect common/fsisav/errfs,dawfs c INCLUDE(common/extsav) c data nfail/maxf*0/,nf/0/,ifails/maxf*0/ c end subroutine ver_mains(s,r,d) character*80 source character*30 revision character*30 date character s*(*), r*(*), d*(*) data source / + "$Source: /c/qcg/cvs/psh/GAMESS-UK/m4/mains.m,v $ + "/ data revision /"$Revision: 1.66 $"/ data date /"$Date: 1999/08/20 09:02:13 $"/ s=source(9:) r=revision(11:) d=date(7:) return end