!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!System Information!!!!!!!!!! !!!!PKH3 Reactive Scattering!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $Title_Labels Title1='H+H2 reactive scattering using PK2 potential' Title2='channel(1)=HH+H, channel(2)=HH+H channel(3)=HH+H' Title3='H3 Porter-Karplus PES' $END Title_Labels $PotentialNames PES_Name='H3 Porter-Karplus PES ' Pesnaml="" Pesnamu="" Pesnamd="" $end $potzero vzero=0.d0 $end $AtomicMasses amass=1.0079700000000d0, bmass=1.0079700000000d0, cmass=1.0079700000000d0 $end $momentum jtot=0, parity=0, nsymc=T F F, jeven=T, jref=0, megacoup=0, megamax=0 $end $approx censud= F $end $options scheme=1, cstest=F, lsfunc=T, lmatelm=T, loverlap=T, lsample=F, cray=F, lmatch=F, lplot=F, lenlvls=F, lmesher=T, laph3d=F, sfuntype='ABM' $end !!!!!!!!!!!!!!!!!!! !!!!Sector Data!!!! !!!!!!!!!!!!!!!!!!! $SectorDef RhoStart=2.1000d0 RhoStartABM_APH=5.000d0 RhoStartDelves=10.0000d0 RStartJacobi=10.0000d0 NSectors=130 JacobiProp=.False. DVRBasis=.False. FEMBasis=.True. PDAFBasis=.False. CallBound3D=.False. $end $sfundist nrho= 130, rhomin= 2.1d0, deltarho1= 5.478743543876281D-01 deltarho2= 1.0000000000000D-02, rhomax= 10.00D0 $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Surface Function Data Common to All Methods!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $pmaovr pmatfile='BinOut/PotMatrx.bin' ovrfile='BinOut/Ovrlp.bin' sbfrst='BinOut/SetBasis_First.bin' jtotfile='BinOut/Diag_Jtot.bin' corfile='BinOut/Coriolis.bin' asymfile='BinOut/Asym_Top.bin' $end $rstart restart=.False., nbreak=100, irhost=3 $end $testing test='nul' $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Analytical Basis Method Data for Surface Functions!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $quantum minvib= 0 0 0 maxvib= 4 4 4 jmin(0,1,0)= 5*0, jmax(0,1)= 5*6 jmin(0,2,0)= 5*0, jmax(0,2)= 5*6 jmin(0,3,0)= 5*0, jmax(0,3)= 5*6 $end $gauss old_way= T npow= 0, 0, 0, nglegn= 46 46 46, nhermt= 25 25 25, nlegndre=6 6 6 intwt= 1 1 1, rx= 1.085000000000000d0 1.085000000000000d0 1.085000000000000d0, re= 1.401120000000000d0 1.401120000000000d0 1.401120000000000d0, zeta= 1.000000000000000d0 1.000000000000000d0 1.000000000000000d0, delta= 0.010000000000000d0 0.010000000000000d0 0.010000000000000d0, weau= 2.0053400000000D-02 2.0053400000000D-02 2.0053400000000D-02, wexeau=5.5284700000000D-04 5.5284700000000D-04 5.5284700000000D-04, ralpha=3.166000000000000d0 3.166000000000000d0 3.166000000000000d0, balpha=1.000000000000000d0 1.000000000000000d0 1.000000000000000d0, calpha=0.920000000000000d0 0.920000000000000d0 0.920000000000000d0, dalpha=0.030000000000000d0 0.030000000000000d0 0.030000000000000d0, anharm=0.800000000000000d0 0.800000000000000d0 0.800000000000000d0, $end $gaussx nglegn= 46 46 46, nhermt= 25, 25, 25, npow= 0 0 0, ralpha= 0.95000000000000d0 0.95000000000000d0 0.95000000000000d0, rx= 1.1000000000000d0 1.1000000000000d0 1.1000000000000d0, re= 1.4011200000000d0 1.4011200000000d0 1.4011200000000d0, weau= 2.0053400000000D-02, 2.0053400000000D-02 2.0053400000000D-02 $end $qcasep qcase= .True. qswitch= 2.0 $end $qdivp nthdiv= 2, nchdiv= 7, nqth= 20 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0, nqch= 13 10 20 10 20 10 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0, thdiv= 0.d0 0.75000000000000d0 1.5707963267949d0 0.d0 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0., chdiv= -1.5707963267949d0 -1.2472000000000d0 -0.84720000000000d0 -0.20000000000000d0 0.2000000000000d0 0.8472000000000d0 1.24720000000000d0 1.5707963267949d0 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. $end $convrg eigmin=1.0000000000000D-08, ovrerr=1.0000000000000D-04, ngood=-1, nfreq=2, nave1=-1, nave2=-1 $end $integopt int_opt='ABM_Integrals' $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Discrete Variable Representation Data for Surface Functions!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $system Num_DVR_Sectors=3, nchisec=40 ,100 ,120 ,0 , nthesec=20 ,50 ,60 ,0 ,0, rendsec=6.00d0,8.00d0,12.0d0,0.0d0, potmsec=3.90d0,3.90d0,3.90d0,0.0d0, pevmsec=3.50d0,2.60d0,2.60d0,0.0d0, rho1=5.d0, peigv=.False., debug=.False., ltheta=0, matelem=.True., h3sys=.False., fbrtr=.False., rhofbr1=11.80d0, rhofbr2=11.99d0, nsfunc=2, nrow=5, ncol=5, ngood1=25, ngood2=25, initsec=1, nrhomx=5, fmpotma=1.500d0, pointg='c2v', medium=.true. $end $sysu jevenu=.true.,iparu=0,jtotu=0,megau=0,cstestu=.False., pointu='c2v', nrhos1u=1, rhos1u=5.0d0, pevms1u=4.d0 $end $fbr nsfunc=2 lmax=20 mmax=40 nsym=1 $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Finite Element Method Data for Surface Functions!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $mshdat nlt= 1, nlc= 2 2 2, ndiv= 0, nfreq= 10, nxtra= 4, nodmax= 1175, tolfn2= 5.0000000000000D-02, xkmesh= 12.220000000000, nlancz= 1, nconsidr= 12, tolfn1= 0.80000000000000 $end $stst nquad= 5, seq= 1.1353200000000 1.1353200000000 1.1353200000000 betaw= 21.510000000000 21.510000000000 21.510000000000 chncof= 1.0000000000000 1.0000000000000 1.0000000000000 betafrst= 10.0000000000000 10.0000000000000 10.0000000000000 $end $savnam ithsav= 100 $end $etachanl $end !!!!!!!!!!!!!!!!!!!!! !!!!Plotting Data!!!! !!!!!!!!!!!!!!!!!!!!! $PlotOpt PlotVee=.False. $end $sfplot_ABM NTheta_Plot=40 a=90.d0 b=0.2d0 c=1.d-1 phi_s=0.5d0 ithmode=1 primitive=.false. Plot_Sfunc=.True. $end $sfplot_FEM NTheta_Plot=10 a=90.d0 d=-0.2d0 c=1.d-1 phi_s=0.5d0 ithmode=1 Plot_Sfunc=.True. $end $PlotOpt PlotVee=.False. $end $contour nx=101 ny=101 iaph=30 rho=20.0d0 VMax=4.0d0 $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Photodissociation Data!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $dipole2 lphoto=.false. $end $dipole nsurf=1 $end !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Diatomic Basis and Triatomic Basis!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $rhovalue rhoval= 10.00d0 $end $intchanl integrat=T,T,T $end $DAF_BoundDiatomic nd_daf=40 ndaf=2 mval=32 NBoundDiatomic=13, diag_opt=2 SetPotToZero=.False. direct=.true. jtot=0 $end DAF_BoundDiatomic $DAF_Bound3d nd_daf=40 ndaf=2 mval=32 NBound3D=19, diag_opt=2 SetPotToZero=.False. direct=.true. jtot=0 $end DAF_Bound3d !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Experimental Spectroscopic Data used for Checking Diatomic Basis!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! $spectro diatom='H-H ','H-H ','H-H ' wecm= 0.4401213d+04, 0.4401213d+04, 0.4401213d+04 wexecm= 0.1213360d+03, 0.1213360d+03, 0.1213360d+03 weyecm= 0.8129000d+00, 0.8129000d+00, 0.8129000d+00 becm= 0.6085300d+02, 0.6085300d+02, 0.6085300d+02 decm= 0.4710000d-01, 0.4710000d-01, 0.4710000d-01 alfecm= 0.3062200d+01, 0.3062200d+00, 0.3062200d+00 reau= 0.1401081d+01, 0.1401081d+01, 0.1401081d+01 vshift= 0.0000000d+00, 0.0000000d+00, 0.0000000d+00 $end !!!!!!!!!!!!!!!!!!!!!!!! !!!!Propagation Data!!!! !!!!!!!!!!!!!!!!!!!!!!!! $TotEnergy efirst= 1.102479266030699d-2, deltaeng= 3.674930886769200d-4, nenergy= 121 $end $basis_n lam_n=2, ! The sum of this array is the number of propagation channels lamfst=0, ! Starting index of Lam_n lamlst=0 ! Beginning index of Lam_n $end $regins start=2.1d0, SwitchToVIVS=10.0d0, finish=10.0d0, endaph=10.0d0, enddelve=10.0d0 $end $logder EDeriv=.True. nsteps=10, iprtx='none ', init_rmat='Initialize ', rmat_file='R_matrix' method='new_logder' $end $storage irdindep=.false., iwrindep=.true. $end $vivs drnow=0.1d0 toff=1.d-4 ialpha=4 $end !!!!Asymptotic Data!!!! $umat_trans calc_rmat=T iprt='medium' $end $kmatrix calc_kmat=T $end !!!!!!!!!!!!!!!!!!!!!! !!!!Debugging Data!!!! !!!!!!!!!!!!!!!!!!!!!! $debug option='selected' iprtall= 3 nsubs= 100 subs( 1)='adini ',iprt( 1)= 0 subs( 2)='adress ',iprt( 2)= 0 subs( 3)='angle ',iprt( 3)= 1 subs( 4)='aph3d ',iprt( 4)= 0 subs( 5)='aphchk ',iprt( 5)= 0 subs( 6)='aphdel ',iprt( 6)= 0 subs( 7)='aphdelbf',iprt( 7)= 0 subs( 8)='aphget ',iprt( 8)= 0 subs( 9)='aphmat ',iprt( 9)= 0 subs( 10)='aphprop',iprt( 10)= 0 subs( 11)='asympt ',iprt( 11)= 0 subs( 12)='basis ',iprt( 12)= 1 subs( 13)='basisb ',iprt( 13)= 0 subs( 14)='basisck',iprt( 14)= 0 subs( 15)='calcpot',iprt( 15)= 0 subs( 16)='coneqn ',iprt( 16)= 0 subs( 17)='corgen ',iprt( 17)= 0 subs( 18)='delchk ',iprt( 18)= 0 subs( 19)='delprop',iprt( 19)= 0 subs( 20)='delvsf ',iprt( 20)= 0 subs( 21)='diagbasb',iprt( 21)= 0 subs( 22)='djprojec',iprt( 22)= 0 subs( 23)='enlvls ',iprt( 23)= 0 subs( 24)='etam ',iprt( 24)= 0 subs( 25)='figure ',iprt( 25)= 0 subs( 26)='harmonic',iprt( 26)= 0 subs( 27)='harmonid',iprt( 27)= 0 subs( 28)='hermite',iprt( 28)= 0 subs( 29)='hermited',iprt( 29)= 0 subs( 30)='hollchar',iprt( 30)= 0 subs( 31)='hybrid ',iprt( 31)= 0 subs( 32)='input ',iprt( 32)= 3 subs( 33)='inputx ',iprt( 33)= 0 subs( 34)='intbas ',iprt( 34)= 0 subs( 35)='intfbr ',iprt( 35)= 0 subs( 36)='jacobi ',iprt( 36)= 0 subs( 37)='jacprop',iprt( 37)= 0 subs( 38)='kbes ',iprt( 38)= 0 subs( 39)='kinchi ',iprt( 39)= 0 subs( 40)='kintheta',iprt( 40)= 0 subs( 41)='kmatopen',iprt( 41)= 0 subs( 42)='kmatrx ',iprt( 42)= 0 subs( 43)='labelit',iprt( 43)= 0 subs( 44)='legendre',iprt( 44)= 0 subs( 45)='loadu ',iprt( 45)= 0 subs( 46)='lorder ',iprt( 46)= 0 subs( 47)='main ',iprt( 47)= 0 subs( 48)='mat ',iprt( 48)= 0 subs( 49)='matbas ',iprt( 49)= 0 subs( 50)='matelmb',iprt( 50)= 0 subs( 51)='mem_mat',iprt( 51)= 0 subs( 52)='mem_mshe',iprt( 52)= 0 subs( 53)='mem_ovr',iprt( 53)= 0 subs( 54)='mem_pict',iprt( 54)= 0 subs( 55)='mem_quad',iprt( 55)= 0 subs( 56)='mem_rmsp',iprt( 56)= 0 subs( 57)='mem_sfun',iprt( 57)= 0 subs( 58)='memory ',iprt( 58)= 0 subs( 59)='memstore',iprt( 59)= 0 subs( 60)='msher ',iprt( 60)= 0 subs( 61)='nWRITE ',iprt( 61)= 0 subs( 62)='overlap',iprt( 62)= 0 subs( 63)='ovlaps ',iprt( 63)= 0 subs( 64)='ovr ',iprt( 64)= 0 subs( 65)='ovrbas ',iprt( 65)= 1 subs( 66)='ovrfem ',iprt( 66)= 0 subs( 67)='pictre ',iprt( 67)= 0 subs( 68)='pot_read',iprt( 68)= 0 subs( 69)='potelmnt',iprt( 69)= 0 subs( 70)='potmat ',iprt( 70)= 0 subs( 71)='potth ',iprt( 71)= 0 subs( 72)='potva ',iprt( 72)= 0 subs( 73)='potvb ',iprt( 73)= 0 subs( 74)='potvc ',iprt( 74)= 0 subs( 75)='primitiv',iprt( 75)= 0 subs( 76)='qlevel ',iprt( 76)= 3 subs( 77)='readabf',iprt( 77)= 0 subs( 78)='readbas',iprt( 78)= 0 subs( 79)='readfem',iprt( 79)= 0 subs( 80)='readin ',iprt( 80)= 0 subs( 81)='recon ',iprt( 81)= 0 subs( 82)='rmsphi ',iprt( 82)= 0 subs( 83)='rsurf ',iprt( 83)= 0 subs( 84)='rtrans ',iprt( 84)= 0 subs( 85)='scheck ',iprt( 85)= 0 subs( 86)='sector ',iprt( 86)= 0 subs( 87)='setbasis',iprt( 87)= 1 subs( 88)='setbassb',iprt( 88)= 0 subs( 89)='sfunbas',iprt( 89)= 1 subs( 90)='sfunbasb',iprt( 90)= 0 subs( 91)='sfunc ',iprt( 91)= 0 subs( 92)='sspace ',iprt( 92)= 0 subs( 93)='startv ',iprt( 93)= 0 subs( 94)='tdfe ',iprt( 94)= 0 subs( 95)='trnsfm ',iprt( 95)= 0 subs( 96)='upsiln ',iprt( 96)= 0 subs( 97)='vibfun ',iprt( 97)= 0 subs( 98)='vivs ',iprt( 98)= 0 subs( 99)='wavder ',iprt( 99)= 0 subs(100)='wrmod ',iprt(100)= 0 $end