! This subroutine returns energies and analytic gradients for a ! "universal" TB+exp/6 potential for CxHy + He, Ne, Kr, Ar, H2, N2, O2 ! The "separable" approximation is used, where V = V_CxHy + V_M + V_int ! The V_int potential is further approximated as a sum of pairwise exp/6 ! interactions, with parameters based on the CH4 + M system. ! V_CxHy: The tight binding hydrocarbon CxHy PES is from ! (1) Wang, Y.; Mak, C. H. Chem. Phys. Lett. 1995, 235, 37. ! Liu, T.; Truhlar, D. G.TB, version 1.0.1; University of Minnesota: ! Minnesota, 2004; see comp.chem.umn.edu/tbpac. ! Liu, T.Ph.D. Thesis, University of Minnesota, 2000. ! V_int: The "separable pairwise" atom-atom exp/6 parametrizations are from ! (2) Theoretical study of the Ar-, Kr-, and Xe-CH4, -CF4 intermolecular ! Potential-Energy Surfaces ! W. A. Alexander and D. Troya, J. Phys. Chem. A 110, 10834 (2006). ! (3) Theoretical unimolecular kinetics for CH4 + M → CH3 + H + M in ! eight baths, M = He, Ne, Ar, Kr, H2, CO, N2, and CH4 ! A. W. Jasper and J. A. Miller, J. Phys. Chem. A 115, 6438 (2011). ! (4) The collision efficiency of water in the unimolecular reaction CH4 ! (+H2O) --> CH3 + H (+H2O): One-dimensional and two-dimensional ! solutions of the low-pressure-limit master equation ! A. W. Jasper, J. A. Miller, and S. J. Klippenstein, J. Phys. Chem. A ! 117, 12243 (2013). ! (5) Temperature- and pressure-dependent rate coefficients for the HACA ! pathways from benzene to naphthalene ! A. M. Mebel, Y. Georgievskii, A. W. Jasper, and S. J. Klippenstein, ! Proc. Combust. Inst., in press (2017:w ! (6) Kinetics of propargyl radical dissociation ! S. J. Klippenstein, J. A. Miller, and A. W. Jasper, J. Phys. Chem. A ! 119, 7780-7791 (2015). ! ! V_M: One-dimensional potentials for the diatomic baths were obtained ! by fitting modified Morse curves to ab initio data. ! ! In addition to the validations given in the above references, the ! present exp/6 interaction potentials have been validated for and used to ! predict energy transfer in larger systems: ! (6) A. W. Jasper, C. M. Oana, and J. A. Miller, Proc. Combust. Inst. ! 34, 197-204 (2015). ! and used to predict diffusion coefficients: ! (7) A. W. Jasper and J. M. Miller, Combust. Flame, 161, 101-110 (2014). subroutine pot(symb,x,y,z,v,dvdx,dvdy,dvdz,natom,maxatom) ! INPUT: ! This subroutine follows POTLIB's "HE-MM-1" convention (comp.chem.umn.edu/potlib) ! SYMB: Array of 1 or 2 character atom labels. The labels follow special ! conventions. See below. ! MAXATOM: dimension of the X,Y,Z,DVDX,DVDY,DVDZ arrays ! NATOM: number of atoms ! X(1,NATOM): Array of x coordinates for each atom in bohr ! Y(1,NATOM): Array of y coordinates for each atom in bohr ! Z(1,NATOM): Array of z coordinates for each atom in bohr ! OUTPUT: ! V: Energy in hartree ! DVDX(1,NATOM): Array of x components of the gradient for each atom in hartree/bohr ! DVDY(1,NATOM): Array of y components of the gradient for each atom in hartree/bohr ! DVDZ(1,NATOM): Array of z components of the gradient for each atom in hartree/bohr ! ATOM LABEL CONVENTIONS: ! Atom labels are used to distinguish "bath" atoms from "target" atoms. ! The CxHy TB PES is evaluated for "target" atoms only. The interaction ! PES is evaluated for every intermolecular pair of atoms. The diatomic ! bath gas PES is evaluated for the two atoms in the diatomic bath. ! "Target" atoms should be labeled ! C or c for Carbon ! H or h for Hydrogen ! Ca or ca for the radical carbon in naphthyl when used with the Ha bath ! "Bath" atoms should be labeled ! He, HE, or he for Helium ! Ne, NE, or ne for Neon ! Ar, AR, or ar for Argon ! Kr, KR, or kr for Krypton ! H2 or h2 for each H atom in the H2 bath ! C2 or c2 for the C atom in the CO bath ! O2 or o2 for the O atom in the CO bath ! N2 or o2 for each N atom in the N2 bath ! O3 or o3 for each O atom in the O2 bath ! Note: By default the RADIAL fits from Ref 3 are returned for ! the diatomic baths. ! Special cases ! PAH + He and Ar: ! Label the bath Ha or ha for naphthyl radical and similar systems + He ! ** The radical C in naphthyl should be labeled Ca ** ! Label the bath Aa or aa for naphthyl radical and similar systems + Ar ! C3H3 + He and Ar: ! Label the bath Hp or hp for propargyl radical + He ! Label the bath Ap or ap for propargyl radical + Ar implicit real*8(a-h,o-z) dimension x(maxatom),y(maxatom),z(maxatom) dimension x2(maxatom),y2(maxatom),z2(maxatom) dimension x3(maxatom),y3(maxatom),z3(maxatom) dimension dvdx(maxatom),dvdy(maxatom),dvdz(maxatom) dimension dvdx2(maxatom),dvdy2(maxatom),dvdz2(maxatom) dimension dvdx3(maxatom),dvdy3(maxatom),dvdz3(maxatom) parameter(autoev=27.2113961d0) parameter(autocmi=219474.63067d0) parameter(autoang=0.529177249d0) character*2 symb(maxatom),symb2(maxatom),symb3(maxatom) integer at(maxatom),at2(maxatom),at3(maxatom) dimension tmpprint(50) common/tmp/tmpprint v=0.d0 v2=0.d0 v3=0.d0 do i=1,natom symb2(i)="xx" symb3(i)="xx" x2(i)=0.d0 y2(i)=0.d0 z2(i)=0.d0 x3(i)=0.d0 y3(i)=0.d0 z3(i)=0.d0 dvdz2(i)=0.d0 dvdy2(i)=0.d0 dvdx2(i)=0.d0 dvdz3(i)=0.d0 dvdy3(i)=0.d0 dvdx3(i)=0.d0 dvdz(i)=0.d0 dvdy(i)=0.d0 dvdx(i)=0.d0 enddo do i=1,natom at(i)=0 if ((symb(i).eq."H").or. & (symb(i).eq."h")) at(i)=1 ! hydrogen if ((symb(i).eq."C").or. & (symb(i).eq."c")) at(i)=2 ! carbon if ((symb(i).eq."N").or. & (symb(i).eq."n")) at(i)=3 ! nitrogen if ((symb(i).eq."O").or. & (symb(i).eq."o")) at(i)=4 ! oxygen if ((symb(i).eq."He").or. & (symb(i).eq."he").or. & (symb(i).eq."HE")) at(i)=21 ! helium if ((symb(i).eq."Ne").or. & (symb(i).eq."ne").or. & (symb(i).eq."NE")) at(i)=22 ! neon if ((symb(i).eq."Ar").or. & (symb(i).eq."ar").or. & (symb(i).eq."AR")) at(i)=23 ! argon if ((symb(i).eq."Kr").or. & (symb(i).eq."kr").or. & (symb(i).eq."KR")) at(i)=24 ! krypton if ((symb(i).eq."H2").or. & (symb(i).eq."h2")) at(i)=25 ! H2 ! label your bath atoms H2, not H if ((symb(i).eq."N2").or. & (symb(i).eq."n2")) at(i)=26 ! N2 ! label your bath atoms N2, not N if ((symb(i).eq."C2").or. & (symb(i).eq."c2")) at(i)=27 ! CO bath ! label atoms C2 and O2 if ((symb(i).eq."O2").or. & (symb(i).eq."c2")) at(i)=28 ! CO bath ! label atoms C2 and O2 if ((symb(i).eq."O3").or. & (symb(i).eq."o3")) at(i)=29 ! O2 bath ! label atoms O3, not O (the numbers are just labels; yes, it is confusing) ! Special cases ! C2H4 + Ar if ((symb(i).eq."Ae").or. & (symb(i).eq."ae")) at(i)=37 ! A3 + Ar if ((symb(i).eq."Aa").or. & (symb(i).eq."aa")) at(i)=35 ! A3 + He if ((symb(i).eq."Ca").or. & (symb(i).eq."ca")) at(i)=5 if ((symb(i).eq."Ha").or. & (symb(i).eq."ha")) at(i)=36 ! propargyl + He if ((symb(i).eq."Hp").or. & (symb(i).eq."hp")) at(i)=32 ! propargyl + Ar if ((symb(i).eq."Ap").or. & (symb(i).eq."ap")) at(i)=33 if ((symb(i).eq."Hx").or. & (symb(i).eq."hx").or. & (symb(i).eq."HX")) at(i)=31 ! helium for C2H3 if (at(i).eq.0) then ! atom not found write(6,*)"Atom # ",i," (",symb(i),") not found" stop endif enddo natom2=0 natom3=0 do i=1,natom if (at(i).le.20) then ! collect target atoms natom2=natom2+1 x2(natom2)=x(i) y2(natom2)=y(i) z2(natom2)=z(i) symb2(natom2)=symb(i) at2(natom2)=at(i) if (at2(natom2).eq.5) symb2(natom2)="C" else ! collect bath atoms natom3=natom3+1 x3(natom3)=x(i) y3(natom3)=y(i) z3(natom3)=z(i) symb3(natom3)=symb(i) at3(natom3)=at(i) endif enddo if (natom3.ne.0) then call bath(at3,x3,y3,z3,v3,dvdx3,dvdy3,dvdz3,natom3,maxatom) ! 1D diatomic baths call rgexp(at,x,y,z,v,dvdx,dvdy,dvdz,natom,maxatom) ! Interaction PES endif if (natom2.ne.0) then call tbpot(symb2,x2,y2,z2,v2,dvdx2,dvdy2,dvdz2,natom2,maxatom) ! TB hydrocarbon PES endif tmpprint(1)=v ! interaction tmpprint(3)=v2 ! target internal tmpprint(4)=v3 ! bath internal v=v+v2+v3 natom2=0 natom3=0 do i=1,natom if (at(i).le.20) then natom2=natom2+1 dvdx(i)=dvdx(i)+dvdx2(natom2) dvdy(i)=dvdy(i)+dvdy2(natom2) dvdz(i)=dvdz(i)+dvdz2(natom2) else natom3=natom3+1 dvdx(i)=dvdx(i)+dvdx3(natom3) dvdy(i)=dvdy(i)+dvdy3(natom3) dvdz(i)=dvdz(i)+dvdz3(natom3) endif enddo return end ! ONE DIMENSIONAL DIATOMIC BATHS subroutine bath(at,x,y,z,v,dvdx,dvdy,dvdz,natom,maxatom) implicit real*8(a-h,o-z) dimension x(maxatom),y(maxatom),z(maxatom) dimension dvdx(maxatom),dvdy(maxatom),dvdz(maxatom) integer at(maxatom) parameter(autocmi=219474.63067d0) parameter(autoang=0.529177249d0) parameter(autoev=27.2113961d0) v=0. do i=1,natom dvdx(i)=0.d0 dvdy(i)=0.d0 dvdz(i)=0.d0 enddo if (natom.eq.1) return if (natom.gt.2) then print *,"Can't handle more than 2 bath atoms" stop endif if (natom.eq.2) then dx=x(1)-x(2) dy=y(1)-y(2) dz=z(1)-z(2) rr=dsqrt(dx*dx+dy*dy+dz*dz) if (at(1).eq.25.and.at(2).eq.25) then ! H2 bath ! From Hack's fit (eq 8 in Hack, Truhlar, JCP 110, 4315 (1999)) ! to Kolos and Wolniewicz JCP 43, 2429 (1965) ! Rmin = 1.40121 au, Vmin = -4.74772265 eV relative to H+H c1=139.7160d0 ! eV c2=-123.8978d0 ! eV / bohr c3=3.4031d0 ! 1 / bohr c4=-6.8725d0 ! eV / bohr**2 c5=-23.0440d0 ! eV / bohr**3 c6=2.032d0 ! 1 / bohr v=(c1+c2*rr)*dexp(-c3*rr) & +(c4+c5*rr)*dexp(-c6*rr)*rr**2 c move zero from asymptote to minimum v=v+4.74772265 v=v/autoev dvdr=((c1+c2*rr)*(-c3)+c2)*dexp(-c3*rr) & +((c4+c5*rr)*(-c6)+c5)*dexp(-c6*rr)*rr**2 & +(c4+c5*rr)*dexp(-c6*rr)*rr*2.d0 dvdr=dvdr/autoev elseif (at(1).eq.29.and.at(2).eq.29) then ! O2 bath ! fit to MRCI+Q/CBS(AQZ,A5Z) full valence ! Jasper April 3, 2012 de=42046.5d0 ! exp De in cm-1 re=1.2075d0 ! exp in A c1= 2.6938139d0 ! my fit c2= 0.384763939d0 c3= 0.812506485d0 yy=rr*autoang-re beta = c1+c2*yy+c3*yy**2 v = de*(1.d0-dexp(-beta*yy))**2 ! A and cm-1 v=v/autocmi ! convert to au c print *,rr,yy,beta,v dvdr=c1+2.d0*c2*yy+3.d0*c3*yy**2 dvdr=dvdr*2.d0*de*(1.d0-dexp(-beta*yy))*dexp(-beta*yy) dvdr=dvdr*autoang/autocmi ! convert to au c print *,dvdr elseif (at(1).eq.26.and.at(2).eq.26) then ! N2 bath ! fit to MRCI+Q/CBS(AQZ,A5Z) full valence ! agrees reasonably well with more complicated form of LeRoy (JCP 125, 164310 (2006)) ! Jasper June 9, 2010 de=79845.d0 ! exp De in cm-1 (Ronin, Luanay, Larzillier, ! PRL 53, 159 (1984), as quoted by LeRoy) re=1.097679d0 ! exp in A c1=2.68872341 ! my fit c2=0.240070803 c3=0.472261727 yy=rr*autoang-re beta = c1+c2*yy+c3*yy**2 v = de*(1.d0-dexp(-beta*yy))**2 ! A and cm-1 v=v/autocmi ! convert to au c print *,rr,yy,beta,v dvdr=c1+2.d0*c2*yy+3.d0*c3*yy**2 dvdr=dvdr*2.d0*de*(1.d0-dexp(-beta*yy))*dexp(-beta*yy) dvdr=dvdr*autoang/autocmi ! convert to au c print *,dvdr elseif ((at(1).eq.27.and.at(2).eq.28).or. & (at(1).eq.28.and.at(2).eq.27)) then ! CO bath ! Morse. Fit to RKR data of PAUL H. KRUPENIE and STANLEY WEISSMAN, J. CHEM. PHYS. 43, 1529 (1965) ! with De = 11.06 eV de=11.06d0 ! exp De in eV de=de/autoev re=1.128322d0 ! exp in A re=re/autoang beta=1.d0/0.428d0 ! my fit in 1/A beta=beta*autoang yy=rr-re v = de*(1.d0-dexp(-beta*yy))**2 dvdr=2.d0*de*(1.d0-dexp(-beta*yy))*dexp(-beta*yy)*beta ! elseif (at(1).eq.??.and.at(2).eq.??) then ! OTHER DIATOMIC BATHS HERE else print *,"Don't know this diatomic bath" stop endif dvdx(1) = dvdr*dx/rr dvdx(2) = -dvdr*dx/rr dvdy(1) = dvdr*dy/rr dvdy(2) = -dvdr*dy/rr dvdz(1) = dvdr*dz/rr dvdz(2) = -dvdr*dz/rr endif return end subroutine rgexp(at,x,y,z,v,dvdx,dvdy,dvdz,natom,maxatom) implicit real*8(a-h,o-z) dimension x(maxatom),y(maxatom),z(maxatom) dimension dvdx(maxatom),dvdy(maxatom),dvdz(maxatom) parameter(autoev=27.2113961d0) parameter(autocmi=219474.63067d0) parameter(autokcal=627.509d0) parameter(autoang=0.529177249d0) integer at(maxatom) logical troya,cutoff v1=0.d0 v=0.d0 do i=1,natom dvdz(i)=0.d0 dvdy(i)=0.d0 dvdx(i)=0.d0 enddo do 1 i=1,natom do 2 j=i+1,natom m1=min(at(i),at(j)) m2=max(at(i),at(j)) troya=.false. ! do or don't use Troya's form cutoff=.false. ! do or don't use cutoff if (m1.ge.21) then ! two bath gases, skip this pair go to 2 endif if (m2.le.20) then ! no bath gas, skip this pair go to 2 endif if (m2.eq.21) then ! He- if (m1.eq.1) then ! H c tinkered with to fit qcisd(t)/av5z CH4+He (Jasper, 2008) aa=6.040254d0 bb=0.286639d0 cc=5.124943d0 ascale=1.25d0 bscale=0.88d0 cscale=0.88d0 aa=ascale*(10.d0**aa) bb=bscale*bb cc=cscale*cc elseif (m1.eq.2) then ! C c tinkered with to fit qcisd(t)/av5z CH4+He (Jasper, 2008) aa=6.393873d0 bb=0.277317d0 cc=5.987628d0 ascale=1.05d0 bscale=1.040 cscale=1.030 aa=ascale*(10.d0**aa) bb=bscale*bb cc=cscale*cc else write(6,*)"Cant find a ?-He interaction" stop endif elseif (m2.eq.22) then ! Ne- if (m1.eq.1) then ! H c fit to cc qcisd(t)/cbs(adz,atz) CH4+Ne (Jasper, 2009) aa=6.39071017000 bb=0.26216342700 cc=5.74940641000 aa=(10.d0**aa) elseif (m1.eq.2) then ! C c fit to cc qcisd(t)/cbs(adz,atz) CH4+Ne (Jasper, 2009) aa=7.49964293000 bb=0.23913852400 cc=4.80220038000 aa=(10.d0**aa) else write(6,*)"Cant find a Ne-? interaction" stop endif elseif (m2.eq.23) then ! Ar- if (m1.eq.1) then ! H c Troya's fit to CH4+Ar (J. Phys. Chem. 110, 10834 (2006)) aa=11426.51d0 bb=3.385d0 cc=-374.119d0 troya=.true. elseif (m1.eq.2) then ! C c Troya's fit to CH4+Ar (J. Phys. Chem. 110, 10834 (2006)) aa=96594.54d0 bb=3.608d0 cc=-356.575d0 troya=.true. else write(6,*)"Cant find a Ar-? interaction" stop endif elseif (m2.eq.24) then ! Kr- if (m1.eq.1) then ! H c Troya's fit to CH4+Kr (J. Phys. Chem. 110, 10834 (2006)) aa=13754.02d0 bb=3.238d0 cc=-621.784d0 troya=.true. c reoptimized for i-propyl + KR, QCISD(T)/CBS CC c aa=10.**4.19044465 c bb=3.41540574 c cc=-350.001526 c troya=.true. c reoptimized for n-propyl + KR, QCISD(T)/CBS CC c aa=10.**4.27774285 c bb=3.47558214 c cc=-457.029939 c troya=.true. elseif (m1.eq.2) then ! C c Troya's fit to CH4+Kr (J. Phys. Chem. 110, 10834 (2006)) aa=112927.4d0 bb=3.520d0 cc=-268.460d0 troya=.true. c reoptimized for i-proply + KR, QCISD(T)/CBS CC c aa=10.**5.6093936 c bb=3.91874142 c cc=-1102.49641 c troya=.true. c reoptimized for n-propyl + KR, QCISD(T)/CBS CC c aa=10.**5.10611591 c bb=3.51407819 c cc=-683.828242 c troya=.true. else write(6,*)"Cant find a Kr-? interaction" stop endif elseif (m2.eq.25) then ! H2- if (m1.eq.1) then ! H c aa=4.91209143 ! compromise radial, perpendicular fit c bb=0.386484268 c cc=6.27030549 c rrc=2.50001526 aa=5.23924375 ! radial only fit bb=0.31757561 cc=5.53859066 rrc=2.62514115 c aa=5.68126469 ! perp only c bb=0.277195654 c cc=5.45313883 c rrc=2.55272073 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C c aa=5.1396527 ! compromise radial, perp fit c bb=0.428481094 c cc=3.24997711 c rrc=2.94143498 aa=6.91601306 ! radial only fit bb=0.224359874 cc=5.47520371 rrc=2.46021912 c aa=6.34962615 ! perp only c bb=0.289641102 c cc=1.51567125 c rrc=3. aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a H2-? interaction" stop endif elseif (m2.eq.29) then ! O2- if (m1.eq.1) then ! H aa=6.04197821 bb=0.288725394 cc=5.99391156 rrc=2.63286233 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa=7.57335124 bb=0.245461135 cc=6.92338328 rcc=2.03799554 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a N2-? interaction" stop endif elseif (m2.eq.26) then ! N2- if (m1.eq.1) then ! H aa=6.52842799 ! radial bb=0.275934629 cc=6.45893735 rrc=0.942960906 c aa=6.35029145 ! perp only fit c bb=0.273452864 c cc=0.0175786615 c rrc=8.70967742 c aa=6.50016785 ! compromise fit to radial and perp c bb=0.259999695 c cc=4.49601733 c rrc=3.09872738 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa=7.14549699 ! radial bb=0.286131779 cc=0.0288094729 rrc=6.05728324 c aa=6.74993133 ! perp only fit c bb=0.300780358 c cc=8.43803217 c rrc=2.84856716 c aa=7.43794061 ! compromise fit to radial and per c bb=0.265233619 c cc=8.18771935 c rrc=3.0496231 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a N2-? interaction" stop endif elseif (m2.eq.27) then ! C of a CO bath- if (m1.eq.1) then ! H aa= 6.67976928 ! radial O-in bb= 0.292242805 cc= 0.738883633 rrc=1.45118564 c aa=7.12680441 ! compromise c bb=0.22606708 c cc=6.56242561 c rrc=3.28461562 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa= 7.1884518 ! radial O-in bb= 0.238867763 cc= 8.74794763 rrc=2.50135807 c aa=7.500412 ! compromise c bb=0.276250801 c cc=1.68080691 c rrc=7.13440352 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a CO-? interaction" stop endif elseif (m2.eq.28) then ! O of a CO bath- if (m1.eq.1) then ! H aa= 4.99996948 ! radial O-in bb= 0.413102512 cc= 0.90664388 rrc=8.74816126 c aa=4.99996948 ! compromise c bb=0.398960234 c cc=1.99975585 c rrc=2.4582049 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa= 6.9365215 ! radial O-in bb= 0.30321543 cc= 8.98471023 rrc=2.29291665 c aa=5.99981689 ! compromise c bb=0.339911191 c cc=8.74993133 c rrc=3.00070193 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a CO-? interaction" stop endif elseif (m2.eq.31) then ! He-C2H3 if (m1.eq.1) then ! H aa = 6.92322459 bb = 0.193029115 cc = 4.99956359 rrc = 1.27176122 cutoff=.true. aa=10.d0**aa elseif (m1.eq.2) then ! C aa = 6.35630665 bb = 0.309332865 cc = 5.90316477 rrc = 2.76535539 cutoff=.true. aa=10.d0**aa else write(6,*)"Cant find a ?-Hx interaction" stop endif elseif (m2.eq.32) then ! He-C3H3 if (m1.eq.1) then ! propagyl H aa=6.7498397778252510 bb=0.26839808343760491 cc=5.2494888149662771 rrc=2.2638019959105198 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! propagyl C aa=6.1233558153019807 bb=0.21866359447004607 cc=6.0000000000000000 rrc=3.5030671102023376 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Hp interaction" stop endif elseif (m2.eq.33) then ! Ar-C3H3 if (m1.eq.1) then ! propagyl H aa=7.4028138065736870 bb=0.28616351817377239 cc=8.2187261574144728 rrc=2.8802758873256629 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! propagyl C aa=7.6640827661976987 bb=0.19703238013855404 cc=6.7231360820337533 rrc=3.0937223426007874 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Ap interaction" stop endif elseif (m2.eq.37) then ! Ar-C2H4 if (m1.eq.1) then ! H aa= 6.9052705465865047 bb= 0.25637623218482009 cc= 6.6610919522690510 rrc= 1.7641834772789697 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa= 8.0212714011047694 bb= 0.25264870143742180 cc= 7.9999694814905240 rrc= 3.4531693472090823 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Ap interaction" stop endif elseif (m2.eq.36) then ! He+A3 if (m1.eq.1) then ! H aa=6.2186193426313059 bb=0.22906155583361310 cc=5.1328775902584916 rrc=3.7504196295052949 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa=6.7790765099032564 bb=0.26019440290536211 cc=5.8884548478652299 rrc=0.46217230750450150 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.5) then ! C aa=6.5000152592547380 bb=0.29316537980285040 cc=2.9682607501449629 rrc=0.16724143192846461 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Ha interaction" stop endif elseif (m2.eq.34) then ! N2+A3 if (m1.eq.1) then ! H c aa=5.9743339335306862 ! first fit c bb=0.30863979003265479 c cc=5.8125553147984252 c rrc=1.7656483657338176 aa=5.9833979308450580 ! 2nd fit to avg of cc & non-cc QM bb=0.30161137730033266 cc=5.3140354625080111 rrc=1.8628803369243445 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C c aa=7.4881435590685754 ! first fit c bb=0.26138676107058934 c cc=7.7470320749534594 c rrc=1.9371929074983978 aa=7.0429700613422037 ! 2nd fit to avg of cc & non-cc QM bb=0.28108615375225071 cc=7.7815485091708121 rrc=2.6391796624652852 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Ap interaction" stop endif elseif (m2.eq.35) then ! Ar+A3 if (m1.eq.1) then ! H aa=5.887490463 bb=0.339483627 cc=7.124729148 rrc=2.500961333 aa=(10.d0**aa) cutoff=.true. elseif (m1.eq.2) then ! C aa=8.011932737 bb=0.254977569 cc=8.37653737 rrc=0.384533219 aa=(10.d0**aa) cutoff=.true. else write(6,*)"Cant find a ?-Ap interaction" stop endif else write(6,*)"Cant find a ?-? interaction" stop endif dx=x(i)-x(j) dy=y(i)-y(j) dz=z(i)-z(j) rr=dsqrt(dx*dx+dy*dy+dz*dz) rra=rr*autoang ! NOTE CANNOT HAVE BOTH TROYA FORM AND CUTOFF FORM if (troya) then ! Troya uses different form & units v=aa*dexp(-rra*bb)+cc/rra**6 v=v/autokcal dvdr = -aa*bb*dexp(-rra*bb)-6.d0*cc/rra**7 dvdr=dvdr/autokcal*autoang elseif (cutoff) then ! cutoff 1/R**-6 at short distances v=aa*dexp(-rra/bb)-(cc**6/(rra**6+rrc**6)) v=v/autocmi dvdr = -aa/bb*dexp(-rra/bb) & +6.d0*(cc**6)*(rra**5)/(rra**6+rrc**6)**2 dvdr=dvdr/autocmi*autoang else v=aa*dexp(-rra/bb)-(cc/rra)**6 v=v/autocmi dvdr = -aa/bb*dexp(-rra/bb)+(6.d0/rra)*(cc/rra)**6 dvdr=dvdr/autocmi*autoang endif v1=v1+v c print *,m1,m2,rra,v*autocmi,v1*autocmi c derivs = sum over all bonds (DV/DRij * DRij/DXi = DV/DRij * (Xi-Xj)/Rij) dvdx(i) = dvdx(i) + dvdr*dx/rr dvdx(j) = dvdx(j) - dvdr*dx/rr dvdy(i) = dvdy(i) + dvdr*dy/rr dvdy(j) = dvdy(j) - dvdr*dy/rr dvdz(i) = dvdz(i) + dvdr*dz/rr dvdz(j) = dvdz(j) - dvdr*dz/rr 2 continue 1 continue v=v1 c print *,'rgexp',v1 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between Al and Al. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine al_al_hd (hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,i double precision zetas,zetap,zetasp double precision sss,dsss,sps,dsps,pps,dpps,ppp,dppp,pss,dpss double precision r,kwh double precision x,kss,ksp,kpp double precision tmp1,tmp2,tmp3,tmp4,temp,intgr,dintgr common /coulom/ vsip common /distan/ r c c STO parameters for Al c DATA zetas/1.3724/ ! Al s exponent in overlap parameter in au DATA zetap/1.3552/ ! Al p exponent in overlap parameter in au zetasp = (zetas+zetap)/2.d0 c c Wolfberg-Holmholz constant for Al c DATA kwh /0.39280/ c c Wolfsberg-Helmholtz relation. c tmp1=(vsip(9,1)+vsip(9,1))/2.0 tmp2=(vsip(9,1)+vsip(9,2))/2.0 tmp3=(vsip(9,2)+vsip(9,2))/2.0 kss = kwh*tmp1 ksp = kwh*tmp2 kpp = kwh*tmp3 c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c s s sigma bonding overlap integral in z-axis call ovlcon(3,0,zetas,3,0,0,zetas,intgr,dintgr) dsss=dintgr*kss sss= intgr*kss c s p sigma bonding overlap integral in z-axis call ovlcon(3,0,zetasp,3,1,0,zetasp,intgr,dintgr) dsps=dintgr*ksp sps= intgr*ksp c p p sigma bonding overlap integral in z-axis call ovlcon(3,1,zetap,3,1,0,zetap,intgr,dintgr) dpps=dintgr*kpp pps= intgr*kpp c p p pi bonding overlap integral in z-axis call ovlcon(3,1,zetap,3,1,1,zetap,intgr,dintgr) dppp=dintgr*kpp ppp= intgr*kpp c symmetry pss = -sps dpss = -dsps c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) c print *,"AJ ham 11",t call sxyz('x',sps,dsps,t,dt) !s-px hamil(1,2)=t dhamil(1,2,1)=dt(1) dhamil(1,2,2)=dt(2) dhamil(1,2,3)=dt(3) c print *,"AJ ham 12",t call sxyz('y',sps,dsps,t,dt) !s-py hamil(1,3)=t dhamil(1,3,1)=dt(1) dhamil(1,3,2)=dt(2) dhamil(1,3,3)=dt(3) c print *,"AJ ham 13",t call sxyz('z',sps,dsps,t,dt) !s-pz hamil(1,4)=t dhamil(1,4,1)=dt(1) dhamil(1,4,2)=dt(2) dhamil(1,4,3)=dt(3) c print *,"AJ ham 14",t call sxyz('x',pss,dpss,t,dt) !px-s hamil(2,1)=t dhamil(2,1,1)=dt(1) dhamil(2,1,2)=dt(2) dhamil(2,1,3)=dt(3) c print *,"AJ ham 21",t call xx('x',pps,dpps,ppp,dppp,t,dt) !px-px hamil(2,2)=t dhamil(2,2,1)=dt(1) dhamil(2,2,2)=dt(2) dhamil(2,2,3)=dt(3) c print *,"AJ ham 22",t call xy('xy',pps,dpps,ppp,dppp,t,dt) !px-py hamil(2,3)=t dhamil(2,3,1)=dt(1) dhamil(2,3,2)=dt(2) dhamil(2,3,3)=dt(3) c print *,"AJ ham 23",t call xy('xz',pps,dpps,ppp,dppp,t,dt) !px-pz hamil(2,4)=t dhamil(2,4,1)=dt(1) dhamil(2,4,2)=dt(2) dhamil(2,4,3)=dt(3) c print *,"AJ ham 24",t call sxyz('y',pss,dpss,t,dt) !py-s hamil(3,1)=t dhamil(3,1,1)=dt(1) dhamil(3,1,2)=dt(2) dhamil(3,1,3)=dt(3) c print *,"AJ ham 31",t call xy('xy',pps,dpps,ppp,dppp,t,dt) !py-px hamil(3,2)=t dhamil(3,2,1)=dt(1) dhamil(3,2,2)=dt(2) dhamil(3,2,3)=dt(3) c print *,"AJ ham 32",t call xx('y',pps,dpps,ppp,dppp,t,dt) !py-py hamil(3,3)=t dhamil(3,3,1)=dt(1) dhamil(3,3,2)=dt(2) dhamil(3,3,3)=dt(3) c print *,"AJ ham 33",t call xy('yz',pps,dpps,ppp,dppp,t,dt) !py-pz hamil(3,4)=t dhamil(3,4,1)=dt(1) dhamil(3,4,2)=dt(2) dhamil(3,4,3)=dt(3) c print *,"AJ ham 34",t call sxyz('z',pss,dpss,t,dt) !pz-s hamil(4,1)=t dhamil(4,1,1)=dt(1) dhamil(4,1,2)=dt(2) dhamil(4,1,3)=dt(3) c print *,"AJ ham 41",t call xy('xz',pps,dpps,ppp,dppp,t,dt) !pz-px hamil(4,2)=t dhamil(4,2,1)=dt(1) dhamil(4,2,2)=dt(2) dhamil(4,2,3)=dt(3) c print *,"AJ ham 42",t call xy('yz',pps,dpps,ppp,dppp,t,dt) !pz-py hamil(4,3)=t dhamil(4,3,1)=dt(1) dhamil(4,3,2)=dt(2) dhamil(4,3,3)=dt(3) c print *,"AJ ham 43",t call xx('z',pps,dpps,ppp,dppp,t,dt) !pz-pz hamil(4,4)=t dhamil(4,4,1)=dt(1) dhamil(4,4,2)=dt(2) dhamil(4,4,3)=dt(3) c print *,"AJ ham 44",t return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between Al and Al. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine al_al_rp (repul,drepul) c implicit none double precision repul,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision aa,bb,mu,r,dt c common /lmn/ l,m,n,lladmm,llmimm,nn common /distan/ r c c Repulsive parameters for carbon-carbon c DATA aa/1142.d0/ DATA bb/2.921d0/ DATA mu/0.02936d0/ repul=aa/(r**mu)*dexp(-bb*r) dt=-bb*aa/(r**mu)*dexp(-bb*r)+aa/(r**(mu-1.d0))*dexp(-bb*r)*(-mu) drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between Al and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine al_h_hd (hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,i double precision zetas,zetap,zetasp double precision sss,dsss,sps,dsps,pps,dpps,ppp,dppp,pss,dpss double precision r,kwh double precision x,kss,ksp,kpp double precision tmp1,tmp2,tmp3,tmp4,temp,intgr,dintgr double precision szetapm common /coulom/ vsip common /distan/ r c c STP parameters for H c DATA szetapm /1.2/ c c STO parameters for Al c DATA zetas/1.3724/ ! Al s exponent in overlap parameter in au DATA zetap/1.3552/ ! Al p exponent in overlap parameter in au zetasp = (zetas+zetap)/2.d0 c c Wolfberg-Holmholz constant for Al&H c DATA kwh /0.39280/ c c Wolfsberg-Helmholtz relation for Al(3s)/Al(3p) and H(1s) VSIPs. c tmp1=(vsip(9,1)+vsip(1,1))/2.0 tmp2=(vsip(9,2)+vsip(1,1))/2.0 kss = kwh*tmp1 ksp = kwh*tmp2 c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c s s sigma bonding overlap integral in z-axis call ovlcon(1,0,szetapm,3,0,0,zetas,intgr,dintgr) dsss=dintgr*kss sss= intgr*kss c s p sigma bonding overlap integral in z-axis call ovlcon(1,0,szetapm,3,1,0,zetasp,intgr,dintgr) dsps=dintgr*ksp sps= intgr*ksp dpss=-dsps pss=- sps c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxyz('x',pss,dpss,t,dt) !px-s hamil(2,1)=t dhamil(2,1,1)=dt(1) dhamil(2,1,2)=dt(2) dhamil(2,1,3)=dt(3) call sxyz('y',pss,dpss,t,dt) !py-s hamil(3,1)=t dhamil(3,1,1)=dt(1) dhamil(3,1,2)=dt(2) dhamil(3,1,3)=dt(3) call sxyz('z',pss,dpss,t,dt) !pz-s hamil(4,1)=t dhamil(4,1,1)=dt(1) dhamil(4,1,2)=dt(2) dhamil(4,1,3)=dt(3) return end CC Note: The following section gives a fortran program to compute CC coefficients by removing "C "(C and a space). CC This program is made to obtain the C matrix for a given l,N,L,M. CC The formula for C matrix is given in reference: CC H. W. Jones and C.A. Weatherford, Int. J. Quantum Chem. Symp. 12, 483 (1978). CC In Page 486 they wrote: We build up a C matrix Cl(NA,NR) using eight nested CC DO loops to sort and collect the sums of all coefficients of all like powers CC of r and a. CC CC This program only gives all C matrix coefficients, the modulus of CC N-L+2p+2q+2qprime-k-kprime to 2, the exponential index of a, and that of r. CC After this program is compiled with f77, you can obtain a series of data CC for C matrix. C C program gen C C implicit none C integer sl,N,L,M,p,q,v,pp,qp,vp,t,k,kp C integer result2,result3,result4,tmp C double precision result,alpha,beta,efunc C C print *, "Please input l, N, L, M" C read *,sl,N,L,M C if (sl .lt. M) stop "Irrational pair: l and M" C print 98,sl,N,L,M C do 1 p=0,(L+M)/2 C do 2 q=0,(L+M-2*p) C do 3 v=0,(L+M-2*p-q) C do 4 pp=0,((sl-M)/2) C do 5 qp=0,sl-M-2*pp C do 6 vp=0,sl-M-2*pp-qp C t=N-L+2*p+2*q+2*qp C do 7 k=0,t C do 8 kp=0,t-k C result=(-1)**(L+v+qp) C result=result/4.0**(L+sl-p-pp) C tmp=L-M C result=result*alpha(L,tmp,p) C tmp=L+M-2*p C result=result*beta(tmp,q) C tmp=L+M-2*p-q C result=result*beta(tmp,v) C tmp=sl+M C result=result*alpha(sl,tmp,pp) C tmp=sl-M-2*pp C result=result*beta(tmp,qp) C tmp=sl-M-2*pp-qp C result=result*beta(tmp,vp) C tmp=N-L+2*p+2*q+2*qp C result=result*efunc(tmp,k) C tmp=N-L+2*p+2*q+2*qp-k C result=result*beta(tmp,kp) C C result2=N-L+2*p+2*q+2*qp-k-kp C result2=MOD(result2,2) C C result3=N+L+2*sl-2*pp-2*vp-2*v-k-kp C C result4=2*pp+2*v+2*vp+kp C C print 99, result,result2,result3,result4 C C 8 continue C 7 continue C 6 continue C 5 continue C 4 continue C 3 continue C 2 continue C 1 continue C C 98 format(5x,"tttt ",4(I4,2x)) C 99 format(5x,f20.8,3(I4,2x)) C C end C C C double precision function alpha(sl,n,p) C implicit none C integer sl,n,p,tmpa,tmpb,tmpc C double precision fact(0:14) C common /factorial/ fact C C tmpa=2*sl-2*p C tmpb=2*sl-2*p-n C tmpc=sl-p C C alpha=(-1)**p*fact(tmpa)/(fact(tmpb)*fact(tmpc)*fact(p)) C C return C end C C double precision function beta(n,k) C implicit none C integer n,k,tmpa C double precision fact(0:14) C common /factorial/ fact C C tmpa=n-k C C beta=fact(n)/(fact(tmpa)*fact(k)) C C return C end C C double precision function efunc(t,k) C implicit none C integer t,k,tmpa C double precision fact(0:14) C common /factorial/ fact C C tmpa=t-k C C efunc=fact(t)/fact(tmpa) C C return C end C C BLOCK DATA C double precision fact(0:14) C common /factorial/ fact C data fact/1.0,1.0,2.0,6.0,24.0,120.0,720.0,5040.0,40320.0, C & 362880.0,3628800.0,39916800.0,479001600.0,622020800.0, C & 87178291200.0/ C end C CC Suppose the executable file of this program is a.out and you are in a CC UNIX system, the following commands let you sort and collect the sums of CC all coefficients of all like powers C of r and a. CC a.out | sort +2 -4 | awk -f awk.prog CC awk.prog is a file to do some special job for unix command awk. CC File awk.prog begins. CC /ttt/ { sl=$2;n=$3;l=$4;m=$5} CC {pop[$3,$4] += $1} CC END { printf("\nC Those are data for Lprime,N,L,M %d%d%d%d.\n\n",sl,n,l,m); CC for (i=0;i<=(sl+n+l);i++) CC for (j=0;j<=(sl+n);j++) CC printf(" DATA cmatrx(%2d,%2d,%2d,%2d,%2d,%2d)/%20.8f/\n",sl,n,l, CC m,i,j,pop[i,j]); CC } CC File awk.prog ends. CC This is how the all above data are produced. C C This is how the all following data are produced. C Main data begins here. BLOCK DATA set1 implicit none double precision cmatrx(0:2,1:6,0:2,0:2,0:10,0:8) common /cmatrix/ cmatrx C This is all the data block for the C matrix elements C l (lprime): 0-2 C N : 1-6 C L : 0-2 C M : 0-2 C If you want to calculate the overlap integral involving principal quantum C number 7 or lagger, go ahead made your extra C matrix. C I have some little program and notes followed those data. C Advice: Do not trust me too much. C Those are data for Lprime,N,L,M 0100. DATA cmatrx( 0, 1, 0, 0, 0, 0)/ 1.00000000/ DATA cmatrx( 0, 1, 0, 0, 0, 1)/ 1.00000000/ DATA cmatrx( 0, 1, 0, 0, 1, 0)/ 1.00000000/ DATA cmatrx( 0, 1, 0, 0, 1, 1)/ 0.00000000/ C Those are data for Lprime,N,L,M 0200. DATA cmatrx( 0, 2, 0, 0, 0, 0)/ 2.00000000/ DATA cmatrx( 0, 2, 0, 0, 0, 1)/ 2.00000000/ DATA cmatrx( 0, 2, 0, 0, 0, 2)/ 1.00000000/ DATA cmatrx( 0, 2, 0, 0, 1, 0)/ 2.00000000/ DATA cmatrx( 0, 2, 0, 0, 1, 1)/ 2.00000000/ DATA cmatrx( 0, 2, 0, 0, 1, 2)/ 0.00000000/ DATA cmatrx( 0, 2, 0, 0, 2, 0)/ 1.00000000/ DATA cmatrx( 0, 2, 0, 0, 2, 1)/ 0.00000000/ DATA cmatrx( 0, 2, 0, 0, 2, 2)/ 0.00000000/ C Those are data for Lprime,N,L,M 0210. DATA cmatrx( 0, 2, 1, 0, 0, 0)/ -3.00000000/ DATA cmatrx( 0, 2, 1, 0, 0, 1)/ -3.00000000/ DATA cmatrx( 0, 2, 1, 0, 0, 2)/ -1.00000000/ DATA cmatrx( 0, 2, 1, 0, 1, 0)/ -3.00000000/ DATA cmatrx( 0, 2, 1, 0, 1, 1)/ -3.00000000/ DATA cmatrx( 0, 2, 1, 0, 1, 2)/ -1.00000000/ DATA cmatrx( 0, 2, 1, 0, 2, 0)/ -2.00000000/ DATA cmatrx( 0, 2, 1, 0, 2, 1)/ -2.00000000/ DATA cmatrx( 0, 2, 1, 0, 2, 2)/ 0.00000000/ DATA cmatrx( 0, 2, 1, 0, 3, 0)/ -1.00000000/ DATA cmatrx( 0, 2, 1, 0, 3, 1)/ 0.00000000/ DATA cmatrx( 0, 2, 1, 0, 3, 2)/ 0.00000000/ C Those are data for Lprime,N,L,M 0300. DATA cmatrx( 0, 3, 0, 0, 0, 0)/ 6.00000000/ DATA cmatrx( 0, 3, 0, 0, 0, 1)/ 6.00000000/ DATA cmatrx( 0, 3, 0, 0, 0, 2)/ 3.00000000/ DATA cmatrx( 0, 3, 0, 0, 0, 3)/ 1.00000000/ DATA cmatrx( 0, 3, 0, 0, 1, 0)/ 6.00000000/ DATA cmatrx( 0, 3, 0, 0, 1, 1)/ 6.00000000/ DATA cmatrx( 0, 3, 0, 0, 1, 2)/ 3.00000000/ DATA cmatrx( 0, 3, 0, 0, 1, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 0, 0, 2, 0)/ 3.00000000/ DATA cmatrx( 0, 3, 0, 0, 2, 1)/ 3.00000000/ DATA cmatrx( 0, 3, 0, 0, 2, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 0, 0, 2, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 0, 0, 3, 0)/ 1.00000000/ DATA cmatrx( 0, 3, 0, 0, 3, 1)/ 0.00000000/ DATA cmatrx( 0, 3, 0, 0, 3, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 0, 0, 3, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 0310. DATA cmatrx( 0, 3, 1, 0, 0, 0)/ -12.00000000/ DATA cmatrx( 0, 3, 1, 0, 0, 1)/ -12.00000000/ DATA cmatrx( 0, 3, 1, 0, 0, 2)/ -5.00000000/ DATA cmatrx( 0, 3, 1, 0, 0, 3)/ -1.00000000/ DATA cmatrx( 0, 3, 1, 0, 1, 0)/ -12.00000000/ DATA cmatrx( 0, 3, 1, 0, 1, 1)/ -12.00000000/ DATA cmatrx( 0, 3, 1, 0, 1, 2)/ -5.00000000/ DATA cmatrx( 0, 3, 1, 0, 1, 3)/ -1.00000000/ DATA cmatrx( 0, 3, 1, 0, 2, 0)/ -7.00000000/ DATA cmatrx( 0, 3, 1, 0, 2, 1)/ -7.00000000/ DATA cmatrx( 0, 3, 1, 0, 2, 2)/ -3.00000000/ DATA cmatrx( 0, 3, 1, 0, 2, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 1, 0, 3, 0)/ -3.00000000/ DATA cmatrx( 0, 3, 1, 0, 3, 1)/ -3.00000000/ DATA cmatrx( 0, 3, 1, 0, 3, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 1, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 1, 0, 4, 0)/ -1.00000000/ DATA cmatrx( 0, 3, 1, 0, 4, 1)/ 0.00000000/ DATA cmatrx( 0, 3, 1, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 1, 0, 4, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 0320. DATA cmatrx( 0, 3, 2, 0, 0, 0)/ 45.00000000/ DATA cmatrx( 0, 3, 2, 0, 0, 1)/ 45.00000000/ DATA cmatrx( 0, 3, 2, 0, 0, 2)/ 18.00000000/ DATA cmatrx( 0, 3, 2, 0, 0, 3)/ 3.00000000/ DATA cmatrx( 0, 3, 2, 0, 1, 0)/ 45.00000000/ DATA cmatrx( 0, 3, 2, 0, 1, 1)/ 45.00000000/ DATA cmatrx( 0, 3, 2, 0, 1, 2)/ 18.00000000/ DATA cmatrx( 0, 3, 2, 0, 1, 3)/ 3.00000000/ DATA cmatrx( 0, 3, 2, 0, 2, 0)/ 24.00000000/ DATA cmatrx( 0, 3, 2, 0, 2, 1)/ 24.00000000/ DATA cmatrx( 0, 3, 2, 0, 2, 2)/ 9.00000000/ DATA cmatrx( 0, 3, 2, 0, 2, 3)/ 1.00000000/ DATA cmatrx( 0, 3, 2, 0, 3, 0)/ 9.00000000/ DATA cmatrx( 0, 3, 2, 0, 3, 1)/ 9.00000000/ DATA cmatrx( 0, 3, 2, 0, 3, 2)/ 3.00000000/ DATA cmatrx( 0, 3, 2, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 2, 0, 4, 0)/ 3.00000000/ DATA cmatrx( 0, 3, 2, 0, 4, 1)/ 3.00000000/ DATA cmatrx( 0, 3, 2, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 2, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 3, 2, 0, 5, 0)/ 1.00000000/ DATA cmatrx( 0, 3, 2, 0, 5, 1)/ 0.00000000/ DATA cmatrx( 0, 3, 2, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 3, 2, 0, 5, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 0400. DATA cmatrx( 0, 4, 0, 0, 0, 0)/ 24.00000000/ DATA cmatrx( 0, 4, 0, 0, 0, 1)/ 24.00000000/ DATA cmatrx( 0, 4, 0, 0, 0, 2)/ 12.00000000/ DATA cmatrx( 0, 4, 0, 0, 0, 3)/ 4.00000000/ DATA cmatrx( 0, 4, 0, 0, 0, 4)/ 1.00000000/ DATA cmatrx( 0, 4, 0, 0, 1, 0)/ 24.00000000/ DATA cmatrx( 0, 4, 0, 0, 1, 1)/ 24.00000000/ DATA cmatrx( 0, 4, 0, 0, 1, 2)/ 12.00000000/ DATA cmatrx( 0, 4, 0, 0, 1, 3)/ 4.00000000/ DATA cmatrx( 0, 4, 0, 0, 1, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 2, 0)/ 12.00000000/ DATA cmatrx( 0, 4, 0, 0, 2, 1)/ 12.00000000/ DATA cmatrx( 0, 4, 0, 0, 2, 2)/ 6.00000000/ DATA cmatrx( 0, 4, 0, 0, 2, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 2, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 3, 0)/ 4.00000000/ DATA cmatrx( 0, 4, 0, 0, 3, 1)/ 4.00000000/ DATA cmatrx( 0, 4, 0, 0, 3, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 4, 0)/ 1.00000000/ DATA cmatrx( 0, 4, 0, 0, 4, 1)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 0, 0, 4, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 0410. DATA cmatrx( 0, 4, 1, 0, 0, 0)/ -60.00000000/ DATA cmatrx( 0, 4, 1, 0, 0, 1)/ -60.00000000/ DATA cmatrx( 0, 4, 1, 0, 0, 2)/ -27.00000000/ DATA cmatrx( 0, 4, 1, 0, 0, 3)/ -7.00000000/ DATA cmatrx( 0, 4, 1, 0, 0, 4)/ -1.00000000/ DATA cmatrx( 0, 4, 1, 0, 1, 0)/ -60.00000000/ DATA cmatrx( 0, 4, 1, 0, 1, 1)/ -60.00000000/ DATA cmatrx( 0, 4, 1, 0, 1, 2)/ -27.00000000/ DATA cmatrx( 0, 4, 1, 0, 1, 3)/ -7.00000000/ DATA cmatrx( 0, 4, 1, 0, 1, 4)/ -1.00000000/ DATA cmatrx( 0, 4, 1, 0, 2, 0)/ -33.00000000/ DATA cmatrx( 0, 4, 1, 0, 2, 1)/ -33.00000000/ DATA cmatrx( 0, 4, 1, 0, 2, 2)/ -15.00000000/ DATA cmatrx( 0, 4, 1, 0, 2, 3)/ -4.00000000/ DATA cmatrx( 0, 4, 1, 0, 2, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 3, 0)/ -13.00000000/ DATA cmatrx( 0, 4, 1, 0, 3, 1)/ -13.00000000/ DATA cmatrx( 0, 4, 1, 0, 3, 2)/ -6.00000000/ DATA cmatrx( 0, 4, 1, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 4, 0)/ -4.00000000/ DATA cmatrx( 0, 4, 1, 0, 4, 1)/ -4.00000000/ DATA cmatrx( 0, 4, 1, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 5, 0)/ -1.00000000/ DATA cmatrx( 0, 4, 1, 0, 5, 1)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 1, 0, 5, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 0420. DATA cmatrx( 0, 4, 2, 0, 0, 0)/ 270.00000000/ DATA cmatrx( 0, 4, 2, 0, 0, 1)/ 270.00000000/ DATA cmatrx( 0, 4, 2, 0, 0, 2)/ 117.00000000/ DATA cmatrx( 0, 4, 2, 0, 0, 3)/ 27.00000000/ DATA cmatrx( 0, 4, 2, 0, 0, 4)/ 3.00000000/ DATA cmatrx( 0, 4, 2, 0, 1, 0)/ 270.00000000/ DATA cmatrx( 0, 4, 2, 0, 1, 1)/ 270.00000000/ DATA cmatrx( 0, 4, 2, 0, 1, 2)/ 117.00000000/ DATA cmatrx( 0, 4, 2, 0, 1, 3)/ 27.00000000/ DATA cmatrx( 0, 4, 2, 0, 1, 4)/ 3.00000000/ DATA cmatrx( 0, 4, 2, 0, 2, 0)/ 141.00000000/ DATA cmatrx( 0, 4, 2, 0, 2, 1)/ 141.00000000/ DATA cmatrx( 0, 4, 2, 0, 2, 2)/ 60.00000000/ DATA cmatrx( 0, 4, 2, 0, 2, 3)/ 13.00000000/ DATA cmatrx( 0, 4, 2, 0, 2, 4)/ 1.00000000/ DATA cmatrx( 0, 4, 2, 0, 3, 0)/ 51.00000000/ DATA cmatrx( 0, 4, 2, 0, 3, 1)/ 51.00000000/ DATA cmatrx( 0, 4, 2, 0, 3, 2)/ 21.00000000/ DATA cmatrx( 0, 4, 2, 0, 3, 3)/ 4.00000000/ DATA cmatrx( 0, 4, 2, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 4, 0)/ 15.00000000/ DATA cmatrx( 0, 4, 2, 0, 4, 1)/ 15.00000000/ DATA cmatrx( 0, 4, 2, 0, 4, 2)/ 6.00000000/ DATA cmatrx( 0, 4, 2, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 5, 0)/ 4.00000000/ DATA cmatrx( 0, 4, 2, 0, 5, 1)/ 4.00000000/ DATA cmatrx( 0, 4, 2, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 6, 0)/ 1.00000000/ DATA cmatrx( 0, 4, 2, 0, 6, 1)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 4, 2, 0, 6, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 0500. DATA cmatrx( 0, 5, 0, 0, 0, 0)/ 120.00000000/ DATA cmatrx( 0, 5, 0, 0, 0, 1)/ 120.00000000/ DATA cmatrx( 0, 5, 0, 0, 0, 2)/ 60.00000000/ DATA cmatrx( 0, 5, 0, 0, 0, 3)/ 20.00000000/ DATA cmatrx( 0, 5, 0, 0, 0, 4)/ 5.00000000/ DATA cmatrx( 0, 5, 0, 0, 0, 5)/ 1.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 0)/ 120.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 1)/ 120.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 2)/ 60.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 3)/ 20.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 4)/ 5.00000000/ DATA cmatrx( 0, 5, 0, 0, 1, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 0)/ 60.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 1)/ 60.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 2)/ 30.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 3)/ 10.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 2, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 0)/ 20.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 1)/ 20.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 2)/ 10.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 0)/ 5.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 1)/ 5.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 0)/ 1.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 1)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 0, 0, 5, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 0510. DATA cmatrx( 0, 5, 1, 0, 0, 0)/ -360.00000000/ DATA cmatrx( 0, 5, 1, 0, 0, 1)/ -360.00000000/ DATA cmatrx( 0, 5, 1, 0, 0, 2)/ -168.00000000/ DATA cmatrx( 0, 5, 1, 0, 0, 3)/ -48.00000000/ DATA cmatrx( 0, 5, 1, 0, 0, 4)/ -9.00000000/ DATA cmatrx( 0, 5, 1, 0, 0, 5)/ -1.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 0)/ -360.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 1)/ -360.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 2)/ -168.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 3)/ -48.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 4)/ -9.00000000/ DATA cmatrx( 0, 5, 1, 0, 1, 5)/ -1.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 0)/ -192.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 1)/ -192.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 2)/ -90.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 3)/ -26.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 4)/ -5.00000000/ DATA cmatrx( 0, 5, 1, 0, 2, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 0)/ -72.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 1)/ -72.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 2)/ -34.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 3)/ -10.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 0)/ -21.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 1)/ -21.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 2)/ -10.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 0)/ -5.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 1)/ -5.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 0)/ -1.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 1)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 1, 0, 6, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 0520. DATA cmatrx( 0, 5, 2, 0, 0, 0)/ 1890.00000000/ DATA cmatrx( 0, 5, 2, 0, 0, 1)/ 1890.00000000/ DATA cmatrx( 0, 5, 2, 0, 0, 2)/ 855.00000000/ DATA cmatrx( 0, 5, 2, 0, 0, 3)/ 225.00000000/ DATA cmatrx( 0, 5, 2, 0, 0, 4)/ 36.00000000/ DATA cmatrx( 0, 5, 2, 0, 0, 5)/ 3.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 0)/ 1890.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 1)/ 1890.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 2)/ 855.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 3)/ 225.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 4)/ 36.00000000/ DATA cmatrx( 0, 5, 2, 0, 1, 5)/ 3.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 0)/ 975.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 1)/ 975.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 2)/ 438.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 3)/ 113.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 4)/ 17.00000000/ DATA cmatrx( 0, 5, 2, 0, 2, 5)/ 1.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 0)/ 345.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 1)/ 345.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 2)/ 153.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 3)/ 38.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 4)/ 5.00000000/ DATA cmatrx( 0, 5, 2, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 0)/ 96.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 1)/ 96.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 2)/ 42.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 3)/ 10.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 0)/ 23.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 1)/ 23.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 2)/ 10.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 0)/ 5.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 1)/ 5.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 0)/ 1.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 1)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 0, 5, 2, 0, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 0600. DATA cmatrx( 0, 6, 0, 0, 0, 0)/ 720.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 1)/ 720.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 2)/ 360.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 3)/ 120.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 4)/ 30.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 5)/ 6.00000000/ DATA cmatrx( 0, 6, 0, 0, 0, 6)/ 1.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 0)/ 720.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 1)/ 720.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 2)/ 360.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 3)/ 120.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 4)/ 30.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 5)/ 6.00000000/ DATA cmatrx( 0, 6, 0, 0, 1, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 0)/ 360.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 1)/ 360.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 2)/ 180.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 3)/ 60.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 4)/ 15.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 2, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 0)/ 120.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 1)/ 120.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 2)/ 60.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 3)/ 20.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 0)/ 30.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 1)/ 30.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 2)/ 15.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 0)/ 6.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 1)/ 6.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 0)/ 1.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 1)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 0, 0, 6, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 0610. DATA cmatrx( 0, 6, 1, 0, 0, 0)/ -2520.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 1)/ -2520.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 2)/ -1200.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 3)/ -360.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 4)/ -75.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 5)/ -11.00000000/ DATA cmatrx( 0, 6, 1, 0, 0, 6)/ -1.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 0)/ -2520.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 1)/ -2520.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 2)/ -1200.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 3)/ -360.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 4)/ -75.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 5)/ -11.00000000/ DATA cmatrx( 0, 6, 1, 0, 1, 6)/ -1.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 0)/ -1320.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 1)/ -1320.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 2)/ -630.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 3)/ -190.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 4)/ -40.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 5)/ -6.00000000/ DATA cmatrx( 0, 6, 1, 0, 2, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 0)/ -480.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 1)/ -480.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 2)/ -230.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 3)/ -70.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 4)/ -15.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 0)/ -135.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 1)/ -135.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 2)/ -65.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 3)/ -20.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 0)/ -31.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 1)/ -31.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 2)/ -15.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 0)/ -6.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 1)/ -6.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 0)/ -1.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 1)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 1, 0, 7, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 0620. DATA cmatrx( 0, 6, 2, 0, 0, 0)/ 15120.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 1)/ 15120.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 2)/ 7020.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 3)/ 1980.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 4)/ 369.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 5)/ 45.00000000/ DATA cmatrx( 0, 6, 2, 0, 0, 6)/ 3.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 0)/ 15120.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 1)/ 15120.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 2)/ 7020.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 3)/ 1980.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 4)/ 369.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 5)/ 45.00000000/ DATA cmatrx( 0, 6, 2, 0, 1, 6)/ 3.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 0)/ 7740.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 1)/ 7740.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 2)/ 3582.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 3)/ 1002.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 4)/ 183.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 5)/ 21.00000000/ DATA cmatrx( 0, 6, 2, 0, 2, 6)/ 1.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 0)/ 2700.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 1)/ 2700.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 2)/ 1242.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 3)/ 342.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 4)/ 60.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 5)/ 6.00000000/ DATA cmatrx( 0, 6, 2, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 0)/ 729.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 1)/ 729.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 2)/ 333.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 3)/ 90.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 4)/ 15.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 0)/ 165.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 1)/ 165.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 2)/ 75.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 3)/ 20.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 0)/ 33.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 1)/ 33.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 2)/ 15.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 0)/ 6.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 1)/ 6.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 0)/ 1.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 1)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 2)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 0, 6, 2, 0, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1100. DATA cmatrx( 1, 1, 0, 0, 0, 0)/ -3.00000000/ DATA cmatrx( 1, 1, 0, 0, 0, 1)/ -3.00000000/ DATA cmatrx( 1, 1, 0, 0, 0, 2)/ -1.00000000/ DATA cmatrx( 1, 1, 0, 0, 1, 0)/ -3.00000000/ DATA cmatrx( 1, 1, 0, 0, 1, 1)/ -3.00000000/ DATA cmatrx( 1, 1, 0, 0, 1, 2)/ -1.00000000/ DATA cmatrx( 1, 1, 0, 0, 2, 0)/ -1.00000000/ DATA cmatrx( 1, 1, 0, 0, 2, 1)/ -1.00000000/ DATA cmatrx( 1, 1, 0, 0, 2, 2)/ 0.00000000/ C Those are data for Lprime,N,L,M 1200. DATA cmatrx( 1, 2, 0, 0, 0, 0)/ -12.00000000/ DATA cmatrx( 1, 2, 0, 0, 0, 1)/ -12.00000000/ DATA cmatrx( 1, 2, 0, 0, 0, 2)/ -5.00000000/ DATA cmatrx( 1, 2, 0, 0, 0, 3)/ -1.00000000/ DATA cmatrx( 1, 2, 0, 0, 1, 0)/ -12.00000000/ DATA cmatrx( 1, 2, 0, 0, 1, 1)/ -12.00000000/ DATA cmatrx( 1, 2, 0, 0, 1, 2)/ -5.00000000/ DATA cmatrx( 1, 2, 0, 0, 1, 3)/ -1.00000000/ DATA cmatrx( 1, 2, 0, 0, 2, 0)/ -5.00000000/ DATA cmatrx( 1, 2, 0, 0, 2, 1)/ -5.00000000/ DATA cmatrx( 1, 2, 0, 0, 2, 2)/ -2.00000000/ DATA cmatrx( 1, 2, 0, 0, 2, 3)/ 0.00000000/ DATA cmatrx( 1, 2, 0, 0, 3, 0)/ -1.00000000/ DATA cmatrx( 1, 2, 0, 0, 3, 1)/ -1.00000000/ DATA cmatrx( 1, 2, 0, 0, 3, 2)/ 0.00000000/ DATA cmatrx( 1, 2, 0, 0, 3, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 1210. DATA cmatrx( 1, 2, 1, 0, 0, 0)/ 30.00000000/ DATA cmatrx( 1, 2, 1, 0, 0, 1)/ 30.00000000/ DATA cmatrx( 1, 2, 1, 0, 0, 2)/ 12.00000000/ DATA cmatrx( 1, 2, 1, 0, 0, 3)/ 2.00000000/ DATA cmatrx( 1, 2, 1, 0, 1, 0)/ 30.00000000/ DATA cmatrx( 1, 2, 1, 0, 1, 1)/ 30.00000000/ DATA cmatrx( 1, 2, 1, 0, 1, 2)/ 12.00000000/ DATA cmatrx( 1, 2, 1, 0, 1, 3)/ 2.00000000/ DATA cmatrx( 1, 2, 1, 0, 2, 0)/ 15.00000000/ DATA cmatrx( 1, 2, 1, 0, 2, 1)/ 15.00000000/ DATA cmatrx( 1, 2, 1, 0, 2, 2)/ 6.00000000/ DATA cmatrx( 1, 2, 1, 0, 2, 3)/ 1.00000000/ DATA cmatrx( 1, 2, 1, 0, 3, 0)/ 5.00000000/ DATA cmatrx( 1, 2, 1, 0, 3, 1)/ 5.00000000/ DATA cmatrx( 1, 2, 1, 0, 3, 2)/ 2.00000000/ DATA cmatrx( 1, 2, 1, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 0, 4, 0)/ 1.00000000/ DATA cmatrx( 1, 2, 1, 0, 4, 1)/ 1.00000000/ DATA cmatrx( 1, 2, 1, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 0, 4, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 1211. DATA cmatrx( 1, 2, 1, 1, 0, 0)/ -15.00000000/ DATA cmatrx( 1, 2, 1, 1, 0, 1)/ -15.00000000/ DATA cmatrx( 1, 2, 1, 1, 0, 2)/ -6.00000000/ DATA cmatrx( 1, 2, 1, 1, 0, 3)/ -1.00000000/ DATA cmatrx( 1, 2, 1, 1, 1, 0)/ -15.00000000/ DATA cmatrx( 1, 2, 1, 1, 1, 1)/ -15.00000000/ DATA cmatrx( 1, 2, 1, 1, 1, 2)/ -6.00000000/ DATA cmatrx( 1, 2, 1, 1, 1, 3)/ -1.00000000/ DATA cmatrx( 1, 2, 1, 1, 2, 0)/ -6.00000000/ DATA cmatrx( 1, 2, 1, 1, 2, 1)/ -6.00000000/ DATA cmatrx( 1, 2, 1, 1, 2, 2)/ -2.00000000/ DATA cmatrx( 1, 2, 1, 1, 2, 3)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 3, 0)/ -1.00000000/ DATA cmatrx( 1, 2, 1, 1, 3, 1)/ -1.00000000/ DATA cmatrx( 1, 2, 1, 1, 3, 2)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 3, 3)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 4, 0)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 4, 1)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 4, 2)/ 0.00000000/ DATA cmatrx( 1, 2, 1, 1, 4, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 1300. DATA cmatrx( 1, 3, 0, 0, 0, 0)/ -60.00000000/ DATA cmatrx( 1, 3, 0, 0, 0, 1)/ -60.00000000/ DATA cmatrx( 1, 3, 0, 0, 0, 2)/ -27.00000000/ DATA cmatrx( 1, 3, 0, 0, 0, 3)/ -7.00000000/ DATA cmatrx( 1, 3, 0, 0, 0, 4)/ -1.00000000/ DATA cmatrx( 1, 3, 0, 0, 1, 0)/ -60.00000000/ DATA cmatrx( 1, 3, 0, 0, 1, 1)/ -60.00000000/ DATA cmatrx( 1, 3, 0, 0, 1, 2)/ -27.00000000/ DATA cmatrx( 1, 3, 0, 0, 1, 3)/ -7.00000000/ DATA cmatrx( 1, 3, 0, 0, 1, 4)/ -1.00000000/ DATA cmatrx( 1, 3, 0, 0, 2, 0)/ -27.00000000/ DATA cmatrx( 1, 3, 0, 0, 2, 1)/ -27.00000000/ DATA cmatrx( 1, 3, 0, 0, 2, 2)/ -12.00000000/ DATA cmatrx( 1, 3, 0, 0, 2, 3)/ -3.00000000/ DATA cmatrx( 1, 3, 0, 0, 2, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 0, 0, 3, 0)/ -7.00000000/ DATA cmatrx( 1, 3, 0, 0, 3, 1)/ -7.00000000/ DATA cmatrx( 1, 3, 0, 0, 3, 2)/ -3.00000000/ DATA cmatrx( 1, 3, 0, 0, 3, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 0, 0, 4, 0)/ -1.00000000/ DATA cmatrx( 1, 3, 0, 0, 4, 1)/ -1.00000000/ DATA cmatrx( 1, 3, 0, 0, 4, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 0, 0, 4, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 1310. DATA cmatrx( 1, 3, 1, 0, 0, 0)/ 180.00000000/ DATA cmatrx( 1, 3, 1, 0, 0, 1)/ 180.00000000/ DATA cmatrx( 1, 3, 1, 0, 0, 2)/ 78.00000000/ DATA cmatrx( 1, 3, 1, 0, 0, 3)/ 18.00000000/ DATA cmatrx( 1, 3, 1, 0, 0, 4)/ 2.00000000/ DATA cmatrx( 1, 3, 1, 0, 1, 0)/ 180.00000000/ DATA cmatrx( 1, 3, 1, 0, 1, 1)/ 180.00000000/ DATA cmatrx( 1, 3, 1, 0, 1, 2)/ 78.00000000/ DATA cmatrx( 1, 3, 1, 0, 1, 3)/ 18.00000000/ DATA cmatrx( 1, 3, 1, 0, 1, 4)/ 2.00000000/ DATA cmatrx( 1, 3, 1, 0, 2, 0)/ 90.00000000/ DATA cmatrx( 1, 3, 1, 0, 2, 1)/ 90.00000000/ DATA cmatrx( 1, 3, 1, 0, 2, 2)/ 39.00000000/ DATA cmatrx( 1, 3, 1, 0, 2, 3)/ 9.00000000/ DATA cmatrx( 1, 3, 1, 0, 2, 4)/ 1.00000000/ DATA cmatrx( 1, 3, 1, 0, 3, 0)/ 30.00000000/ DATA cmatrx( 1, 3, 1, 0, 3, 1)/ 30.00000000/ DATA cmatrx( 1, 3, 1, 0, 3, 2)/ 13.00000000/ DATA cmatrx( 1, 3, 1, 0, 3, 3)/ 3.00000000/ DATA cmatrx( 1, 3, 1, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 0, 4, 0)/ 7.00000000/ DATA cmatrx( 1, 3, 1, 0, 4, 1)/ 7.00000000/ DATA cmatrx( 1, 3, 1, 0, 4, 2)/ 3.00000000/ DATA cmatrx( 1, 3, 1, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 0, 5, 0)/ 1.00000000/ DATA cmatrx( 1, 3, 1, 0, 5, 1)/ 1.00000000/ DATA cmatrx( 1, 3, 1, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 0, 5, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 1311. DATA cmatrx( 1, 3, 1, 1, 0, 0)/ -90.00000000/ DATA cmatrx( 1, 3, 1, 1, 0, 1)/ -90.00000000/ DATA cmatrx( 1, 3, 1, 1, 0, 2)/ -39.00000000/ DATA cmatrx( 1, 3, 1, 1, 0, 3)/ -9.00000000/ DATA cmatrx( 1, 3, 1, 1, 0, 4)/ -1.00000000/ DATA cmatrx( 1, 3, 1, 1, 1, 0)/ -90.00000000/ DATA cmatrx( 1, 3, 1, 1, 1, 1)/ -90.00000000/ DATA cmatrx( 1, 3, 1, 1, 1, 2)/ -39.00000000/ DATA cmatrx( 1, 3, 1, 1, 1, 3)/ -9.00000000/ DATA cmatrx( 1, 3, 1, 1, 1, 4)/ -1.00000000/ DATA cmatrx( 1, 3, 1, 1, 2, 0)/ -39.00000000/ DATA cmatrx( 1, 3, 1, 1, 2, 1)/ -39.00000000/ DATA cmatrx( 1, 3, 1, 1, 2, 2)/ -16.00000000/ DATA cmatrx( 1, 3, 1, 1, 2, 3)/ -3.00000000/ DATA cmatrx( 1, 3, 1, 1, 2, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 3, 0)/ -9.00000000/ DATA cmatrx( 1, 3, 1, 1, 3, 1)/ -9.00000000/ DATA cmatrx( 1, 3, 1, 1, 3, 2)/ -3.00000000/ DATA cmatrx( 1, 3, 1, 1, 3, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 4, 0)/ -1.00000000/ DATA cmatrx( 1, 3, 1, 1, 4, 1)/ -1.00000000/ DATA cmatrx( 1, 3, 1, 1, 4, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 5, 0)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 5, 1)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 5, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 1, 1, 5, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 1320. DATA cmatrx( 1, 3, 2, 0, 0, 0)/ -945.00000000/ DATA cmatrx( 1, 3, 2, 0, 0, 1)/ -945.00000000/ DATA cmatrx( 1, 3, 2, 0, 0, 2)/ -405.00000000/ DATA cmatrx( 1, 3, 2, 0, 0, 3)/ -90.00000000/ DATA cmatrx( 1, 3, 2, 0, 0, 4)/ -9.00000000/ DATA cmatrx( 1, 3, 2, 0, 1, 0)/ -945.00000000/ DATA cmatrx( 1, 3, 2, 0, 1, 1)/ -945.00000000/ DATA cmatrx( 1, 3, 2, 0, 1, 2)/ -405.00000000/ DATA cmatrx( 1, 3, 2, 0, 1, 3)/ -90.00000000/ DATA cmatrx( 1, 3, 2, 0, 1, 4)/ -9.00000000/ DATA cmatrx( 1, 3, 2, 0, 2, 0)/ -465.00000000/ DATA cmatrx( 1, 3, 2, 0, 2, 1)/ -465.00000000/ DATA cmatrx( 1, 3, 2, 0, 2, 2)/ -198.00000000/ DATA cmatrx( 1, 3, 2, 0, 2, 3)/ -43.00000000/ DATA cmatrx( 1, 3, 2, 0, 2, 4)/ -4.00000000/ DATA cmatrx( 1, 3, 2, 0, 3, 0)/ -150.00000000/ DATA cmatrx( 1, 3, 2, 0, 3, 1)/ -150.00000000/ DATA cmatrx( 1, 3, 2, 0, 3, 2)/ -63.00000000/ DATA cmatrx( 1, 3, 2, 0, 3, 3)/ -13.00000000/ DATA cmatrx( 1, 3, 2, 0, 3, 4)/ -1.00000000/ DATA cmatrx( 1, 3, 2, 0, 4, 0)/ -36.00000000/ DATA cmatrx( 1, 3, 2, 0, 4, 1)/ -36.00000000/ DATA cmatrx( 1, 3, 2, 0, 4, 2)/ -15.00000000/ DATA cmatrx( 1, 3, 2, 0, 4, 3)/ -3.00000000/ DATA cmatrx( 1, 3, 2, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 0, 5, 0)/ -7.00000000/ DATA cmatrx( 1, 3, 2, 0, 5, 1)/ -7.00000000/ DATA cmatrx( 1, 3, 2, 0, 5, 2)/ -3.00000000/ DATA cmatrx( 1, 3, 2, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 0, 6, 0)/ -1.00000000/ DATA cmatrx( 1, 3, 2, 0, 6, 1)/ -1.00000000/ DATA cmatrx( 1, 3, 2, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 0, 6, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 1321. DATA cmatrx( 1, 3, 2, 1, 0, 0)/ 315.00000000/ DATA cmatrx( 1, 3, 2, 1, 0, 1)/ 315.00000000/ DATA cmatrx( 1, 3, 2, 1, 0, 2)/ 135.00000000/ DATA cmatrx( 1, 3, 2, 1, 0, 3)/ 30.00000000/ DATA cmatrx( 1, 3, 2, 1, 0, 4)/ 3.00000000/ DATA cmatrx( 1, 3, 2, 1, 1, 0)/ 315.00000000/ DATA cmatrx( 1, 3, 2, 1, 1, 1)/ 315.00000000/ DATA cmatrx( 1, 3, 2, 1, 1, 2)/ 135.00000000/ DATA cmatrx( 1, 3, 2, 1, 1, 3)/ 30.00000000/ DATA cmatrx( 1, 3, 2, 1, 1, 4)/ 3.00000000/ DATA cmatrx( 1, 3, 2, 1, 2, 0)/ 150.00000000/ DATA cmatrx( 1, 3, 2, 1, 2, 1)/ 150.00000000/ DATA cmatrx( 1, 3, 2, 1, 2, 2)/ 63.00000000/ DATA cmatrx( 1, 3, 2, 1, 2, 3)/ 13.00000000/ DATA cmatrx( 1, 3, 2, 1, 2, 4)/ 1.00000000/ DATA cmatrx( 1, 3, 2, 1, 3, 0)/ 45.00000000/ DATA cmatrx( 1, 3, 2, 1, 3, 1)/ 45.00000000/ DATA cmatrx( 1, 3, 2, 1, 3, 2)/ 18.00000000/ DATA cmatrx( 1, 3, 2, 1, 3, 3)/ 3.00000000/ DATA cmatrx( 1, 3, 2, 1, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 4, 0)/ 9.00000000/ DATA cmatrx( 1, 3, 2, 1, 4, 1)/ 9.00000000/ DATA cmatrx( 1, 3, 2, 1, 4, 2)/ 3.00000000/ DATA cmatrx( 1, 3, 2, 1, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 5, 0)/ 1.00000000/ DATA cmatrx( 1, 3, 2, 1, 5, 1)/ 1.00000000/ DATA cmatrx( 1, 3, 2, 1, 5, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 6, 0)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 6, 1)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 3, 2, 1, 6, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 1400. DATA cmatrx( 1, 4, 0, 0, 0, 0)/ -360.00000000/ DATA cmatrx( 1, 4, 0, 0, 0, 1)/ -360.00000000/ DATA cmatrx( 1, 4, 0, 0, 0, 2)/ -168.00000000/ DATA cmatrx( 1, 4, 0, 0, 0, 3)/ -48.00000000/ DATA cmatrx( 1, 4, 0, 0, 0, 4)/ -9.00000000/ DATA cmatrx( 1, 4, 0, 0, 0, 5)/ -1.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 0)/ -360.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 1)/ -360.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 2)/ -168.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 3)/ -48.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 4)/ -9.00000000/ DATA cmatrx( 1, 4, 0, 0, 1, 5)/ -1.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 0)/ -168.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 1)/ -168.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 2)/ -78.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 3)/ -22.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 4)/ -4.00000000/ DATA cmatrx( 1, 4, 0, 0, 2, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 0)/ -48.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 1)/ -48.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 2)/ -22.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 3)/ -6.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 0)/ -9.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 1)/ -9.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 2)/ -4.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 0)/ -1.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 1)/ -1.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 0, 0, 5, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 1410. DATA cmatrx( 1, 4, 1, 0, 0, 0)/ 1260.00000000/ DATA cmatrx( 1, 4, 1, 0, 0, 1)/ 1260.00000000/ DATA cmatrx( 1, 4, 1, 0, 0, 2)/ 570.00000000/ DATA cmatrx( 1, 4, 1, 0, 0, 3)/ 150.00000000/ DATA cmatrx( 1, 4, 1, 0, 0, 4)/ 24.00000000/ DATA cmatrx( 1, 4, 1, 0, 0, 5)/ 2.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 0)/ 1260.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 1)/ 1260.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 2)/ 570.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 3)/ 150.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 4)/ 24.00000000/ DATA cmatrx( 1, 4, 1, 0, 1, 5)/ 2.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 0)/ 630.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 1)/ 630.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 2)/ 285.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 3)/ 75.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 4)/ 12.00000000/ DATA cmatrx( 1, 4, 1, 0, 2, 5)/ 1.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 0)/ 210.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 1)/ 210.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 2)/ 95.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 3)/ 25.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 4)/ 4.00000000/ DATA cmatrx( 1, 4, 1, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 0)/ 51.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 1)/ 51.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 2)/ 23.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 3)/ 6.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 0)/ 9.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 1)/ 9.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 2)/ 4.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 0)/ 1.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 1)/ 1.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 0, 6, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 1411. DATA cmatrx( 1, 4, 1, 1, 0, 0)/ -630.00000000/ DATA cmatrx( 1, 4, 1, 1, 0, 1)/ -630.00000000/ DATA cmatrx( 1, 4, 1, 1, 0, 2)/ -285.00000000/ DATA cmatrx( 1, 4, 1, 1, 0, 3)/ -75.00000000/ DATA cmatrx( 1, 4, 1, 1, 0, 4)/ -12.00000000/ DATA cmatrx( 1, 4, 1, 1, 0, 5)/ -1.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 0)/ -630.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 1)/ -630.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 2)/ -285.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 3)/ -75.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 4)/ -12.00000000/ DATA cmatrx( 1, 4, 1, 1, 1, 5)/ -1.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 0)/ -285.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 1)/ -285.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 2)/ -126.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 3)/ -31.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 4)/ -4.00000000/ DATA cmatrx( 1, 4, 1, 1, 2, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 0)/ -75.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 1)/ -75.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 2)/ -31.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 3)/ -6.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 0)/ -12.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 1)/ -12.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 2)/ -4.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 0)/ -1.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 1)/ -1.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 0)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 1)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 1, 1, 6, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 1420. DATA cmatrx( 1, 4, 2, 0, 0, 0)/ -7560.00000000/ DATA cmatrx( 1, 4, 2, 0, 0, 1)/ -7560.00000000/ DATA cmatrx( 1, 4, 2, 0, 0, 2)/ -3375.00000000/ DATA cmatrx( 1, 4, 2, 0, 0, 3)/ -855.00000000/ DATA cmatrx( 1, 4, 2, 0, 0, 4)/ -126.00000000/ DATA cmatrx( 1, 4, 2, 0, 0, 5)/ -9.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 0)/ -7560.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 1)/ -7560.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 2)/ -3375.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 3)/ -855.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 4)/ -126.00000000/ DATA cmatrx( 1, 4, 2, 0, 1, 5)/ -9.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 0)/ -3735.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 1)/ -3735.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 2)/ -1662.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 3)/ -417.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 4)/ -60.00000000/ DATA cmatrx( 1, 4, 2, 0, 2, 5)/ -4.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 0)/ -1215.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 1)/ -1215.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 2)/ -537.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 3)/ -132.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 4)/ -18.00000000/ DATA cmatrx( 1, 4, 2, 0, 3, 5)/ -1.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 0)/ -294.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 1)/ -294.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 2)/ -129.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 3)/ -31.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 4)/ -4.00000000/ DATA cmatrx( 1, 4, 2, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 0)/ -57.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 1)/ -57.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 2)/ -25.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 3)/ -6.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 0)/ -9.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 1)/ -9.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 2)/ -4.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 0)/ -1.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 1)/ -1.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 0, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 1421. DATA cmatrx( 1, 4, 2, 1, 0, 0)/ 2520.00000000/ DATA cmatrx( 1, 4, 2, 1, 0, 1)/ 2520.00000000/ DATA cmatrx( 1, 4, 2, 1, 0, 2)/ 1125.00000000/ DATA cmatrx( 1, 4, 2, 1, 0, 3)/ 285.00000000/ DATA cmatrx( 1, 4, 2, 1, 0, 4)/ 42.00000000/ DATA cmatrx( 1, 4, 2, 1, 0, 5)/ 3.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 0)/ 2520.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 1)/ 2520.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 2)/ 1125.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 3)/ 285.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 4)/ 42.00000000/ DATA cmatrx( 1, 4, 2, 1, 1, 5)/ 3.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 0)/ 1215.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 1)/ 1215.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 2)/ 537.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 3)/ 132.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 4)/ 18.00000000/ DATA cmatrx( 1, 4, 2, 1, 2, 5)/ 1.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 0)/ 375.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 1)/ 375.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 2)/ 162.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 3)/ 37.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 4)/ 4.00000000/ DATA cmatrx( 1, 4, 2, 1, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 0)/ 81.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 1)/ 81.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 2)/ 33.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 3)/ 6.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 0)/ 12.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 1)/ 12.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 2)/ 4.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 0)/ 1.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 1)/ 1.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 0)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 1)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 4, 2, 1, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 1500. DATA cmatrx( 1, 5, 0, 0, 0, 0)/ -2520.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 1)/ -2520.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 2)/ -1200.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 3)/ -360.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 4)/ -75.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 5)/ -11.00000000/ DATA cmatrx( 1, 5, 0, 0, 0, 6)/ -1.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 0)/ -2520.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 1)/ -2520.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 2)/ -1200.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 3)/ -360.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 4)/ -75.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 5)/ -11.00000000/ DATA cmatrx( 1, 5, 0, 0, 1, 6)/ -1.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 0)/ -1200.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 1)/ -1200.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 2)/ -570.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 3)/ -170.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 4)/ -35.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 5)/ -5.00000000/ DATA cmatrx( 1, 5, 0, 0, 2, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 0)/ -360.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 1)/ -360.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 2)/ -170.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 3)/ -50.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 4)/ -10.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 0)/ -75.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 1)/ -75.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 2)/ -35.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 3)/ -10.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 0)/ -11.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 1)/ -11.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 2)/ -5.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 0)/ -1.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 1)/ -1.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 0, 0, 6, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1510. DATA cmatrx( 1, 5, 1, 0, 0, 0)/ 10080.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 1)/ 10080.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 2)/ 4680.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 3)/ 1320.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 4)/ 246.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 5)/ 30.00000000/ DATA cmatrx( 1, 5, 1, 0, 0, 6)/ 2.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 0)/ 10080.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 1)/ 10080.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 2)/ 4680.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 3)/ 1320.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 4)/ 246.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 5)/ 30.00000000/ DATA cmatrx( 1, 5, 1, 0, 1, 6)/ 2.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 0)/ 5040.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 1)/ 5040.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 2)/ 2340.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 3)/ 660.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 4)/ 123.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 5)/ 15.00000000/ DATA cmatrx( 1, 5, 1, 0, 2, 6)/ 1.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 0)/ 1680.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 1)/ 1680.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 2)/ 780.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 3)/ 220.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 4)/ 41.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 5)/ 5.00000000/ DATA cmatrx( 1, 5, 1, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 0)/ 414.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 1)/ 414.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 2)/ 192.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 3)/ 54.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 4)/ 10.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 0)/ 78.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 1)/ 78.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 2)/ 36.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 3)/ 10.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 0)/ 11.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 1)/ 11.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 2)/ 5.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 0)/ 1.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 1)/ 1.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 0, 7, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1511. DATA cmatrx( 1, 5, 1, 1, 0, 0)/ -5040.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 1)/ -5040.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 2)/ -2340.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 3)/ -660.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 4)/ -123.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 5)/ -15.00000000/ DATA cmatrx( 1, 5, 1, 1, 0, 6)/ -1.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 0)/ -5040.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 1)/ -5040.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 2)/ -2340.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 3)/ -660.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 4)/ -123.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 5)/ -15.00000000/ DATA cmatrx( 1, 5, 1, 1, 1, 6)/ -1.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 0)/ -2340.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 1)/ -2340.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 2)/ -1074.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 3)/ -294.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 4)/ -51.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 5)/ -5.00000000/ DATA cmatrx( 1, 5, 1, 1, 2, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 0)/ -660.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 1)/ -660.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 2)/ -294.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 3)/ -74.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 4)/ -10.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 0)/ -123.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 1)/ -123.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 2)/ -51.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 3)/ -10.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 0)/ -15.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 1)/ -15.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 2)/ -5.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 0)/ -1.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 1)/ -1.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 0)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 1)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 1, 1, 7, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1520. DATA cmatrx( 1, 5, 2, 0, 0, 0)/ -68040.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 1)/ -68040.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 2)/ -31185.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 3)/ -8505.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 4)/ -1485.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 5)/ -162.00000000/ DATA cmatrx( 1, 5, 2, 0, 0, 6)/ -9.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 0)/ -68040.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 1)/ -68040.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 2)/ -31185.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 3)/ -8505.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 4)/ -1485.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 5)/ -162.00000000/ DATA cmatrx( 1, 5, 2, 0, 1, 6)/ -9.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 0)/ -33705.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 1)/ -33705.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 2)/ -15420.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 3)/ -4185.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 4)/ -723.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 5)/ -77.00000000/ DATA cmatrx( 1, 5, 2, 0, 2, 6)/ -4.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 0)/ -11025.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 1)/ -11025.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 2)/ -5025.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 3)/ -1350.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 4)/ -228.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 5)/ -23.00000000/ DATA cmatrx( 1, 5, 2, 0, 3, 6)/ -1.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 0)/ -2685.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 1)/ -2685.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 2)/ -1218.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 3)/ -323.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 4)/ -53.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 5)/ -5.00000000/ DATA cmatrx( 1, 5, 2, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 0)/ -522.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 1)/ -522.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 2)/ -236.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 3)/ -62.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 4)/ -10.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 0)/ -84.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 1)/ -84.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 2)/ -38.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 3)/ -10.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 0)/ -11.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 1)/ -11.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 2)/ -5.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 0)/ -1.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 1)/ -1.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 0, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1521. DATA cmatrx( 1, 5, 2, 1, 0, 0)/ 22680.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 1)/ 22680.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 2)/ 10395.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 3)/ 2835.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 4)/ 495.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 5)/ 54.00000000/ DATA cmatrx( 1, 5, 2, 1, 0, 6)/ 3.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 0)/ 22680.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 1)/ 22680.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 2)/ 10395.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 3)/ 2835.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 4)/ 495.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 5)/ 54.00000000/ DATA cmatrx( 1, 5, 2, 1, 1, 6)/ 3.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 0)/ 11025.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 1)/ 11025.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 2)/ 5025.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 3)/ 1350.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 4)/ 228.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 5)/ 23.00000000/ DATA cmatrx( 1, 5, 2, 1, 2, 6)/ 1.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 0)/ 3465.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 1)/ 3465.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 2)/ 1560.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 3)/ 405.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 4)/ 63.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 5)/ 5.00000000/ DATA cmatrx( 1, 5, 2, 1, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 0)/ 780.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 1)/ 780.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 2)/ 342.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 3)/ 82.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 4)/ 10.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 0)/ 129.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 1)/ 129.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 2)/ 53.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 3)/ 10.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 0)/ 15.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 1)/ 15.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 2)/ 5.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 0)/ 1.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 1)/ 1.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 0)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 1)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 2)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 5, 2, 1, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 1600. DATA cmatrx( 1, 6, 0, 0, 0, 0)/ -20160.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 1)/ -20160.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 2)/ -9720.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 3)/ -3000.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 4)/ -660.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 5)/ -108.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 6)/ -13.00000000/ DATA cmatrx( 1, 6, 0, 0, 0, 7)/ -1.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 0)/ -20160.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 1)/ -20160.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 2)/ -9720.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 3)/ -3000.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 4)/ -660.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 5)/ -108.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 6)/ -13.00000000/ DATA cmatrx( 1, 6, 0, 0, 1, 7)/ -1.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 0)/ -9720.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 1)/ -9720.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 2)/ -4680.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 3)/ -1440.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 4)/ -315.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 5)/ -51.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 6)/ -6.00000000/ DATA cmatrx( 1, 6, 0, 0, 2, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 0)/ -3000.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 1)/ -3000.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 2)/ -1440.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 3)/ -440.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 4)/ -95.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 5)/ -15.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 3, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 0)/ -660.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 1)/ -660.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 2)/ -315.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 3)/ -95.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 4)/ -20.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 0)/ -108.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 1)/ -108.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 2)/ -51.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 3)/ -15.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 0)/ -13.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 1)/ -13.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 2)/ -6.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 0)/ -1.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 1)/ -1.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 0, 0, 7, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 1610. DATA cmatrx( 1, 6, 1, 0, 0, 0)/ 90720.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 1)/ 90720.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 2)/ 42840.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 3)/ 12600.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 4)/ 2550.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 5)/ 366.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 6)/ 36.00000000/ DATA cmatrx( 1, 6, 1, 0, 0, 7)/ 2.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 0)/ 90720.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 1)/ 90720.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 2)/ 42840.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 3)/ 12600.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 4)/ 2550.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 5)/ 366.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 6)/ 36.00000000/ DATA cmatrx( 1, 6, 1, 0, 1, 7)/ 2.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 0)/ 45360.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 1)/ 45360.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 2)/ 21420.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 3)/ 6300.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 4)/ 1275.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 5)/ 183.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 6)/ 18.00000000/ DATA cmatrx( 1, 6, 1, 0, 2, 7)/ 1.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 0)/ 15120.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 1)/ 15120.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 2)/ 7140.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 3)/ 2100.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 4)/ 425.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 5)/ 61.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 6)/ 6.00000000/ DATA cmatrx( 1, 6, 1, 0, 3, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 0)/ 3750.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 1)/ 3750.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 2)/ 1770.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 3)/ 520.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 4)/ 105.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 5)/ 15.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 0)/ 726.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 1)/ 726.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 2)/ 342.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 3)/ 100.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 4)/ 20.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 0)/ 111.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 1)/ 111.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 2)/ 52.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 3)/ 15.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 0)/ 13.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 1)/ 13.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 2)/ 6.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 0)/ 1.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 1)/ 1.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 0, 8, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 1611. DATA cmatrx( 1, 6, 1, 1, 0, 0)/ -45360.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 1)/ -45360.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 2)/ -21420.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 3)/ -6300.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 4)/ -1275.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 5)/ -183.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 6)/ -18.00000000/ DATA cmatrx( 1, 6, 1, 1, 0, 7)/ -1.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 0)/ -45360.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 1)/ -45360.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 2)/ -21420.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 3)/ -6300.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 4)/ -1275.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 5)/ -183.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 6)/ -18.00000000/ DATA cmatrx( 1, 6, 1, 1, 1, 7)/ -1.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 0)/ -21420.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 1)/ -21420.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 2)/ -10050.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 3)/ -2910.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 4)/ -570.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 5)/ -76.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 6)/ -6.00000000/ DATA cmatrx( 1, 6, 1, 1, 2, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 0)/ -6300.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 1)/ -6300.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 2)/ -2910.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 3)/ -810.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 4)/ -145.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 5)/ -15.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 3, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 0)/ -1275.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 1)/ -1275.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 2)/ -570.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 3)/ -145.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 4)/ -20.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 4, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 0)/ -183.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 1)/ -183.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 2)/ -76.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 3)/ -15.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 0)/ -18.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 1)/ -18.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 2)/ -6.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 0)/ -1.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 1)/ -1.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 0)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 1)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 1, 1, 8, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 1620. DATA cmatrx( 1, 6, 2, 0, 0, 0)/ -680400.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 1)/ -680400.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 2)/ -317520.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 3)/ -90720.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 4)/ -17415.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 5)/ -2295.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 6)/ -198.00000000/ DATA cmatrx( 1, 6, 2, 0, 0, 7)/ -9.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 0)/ -680400.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 1)/ -680400.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 2)/ -317520.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 3)/ -90720.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 4)/ -17415.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 5)/ -2295.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 6)/ -198.00000000/ DATA cmatrx( 1, 6, 2, 0, 1, 7)/ -9.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 0)/ -337680.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 1)/ -337680.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 2)/ -157410.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 3)/ -44850.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 4)/ -8562.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 5)/ -1116.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 6)/ -94.00000000/ DATA cmatrx( 1, 6, 2, 0, 2, 7)/ -4.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 0)/ -110880.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 1)/ -110880.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 2)/ -51570.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 3)/ -14610.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 4)/ -2757.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 5)/ -351.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 6)/ -28.00000000/ DATA cmatrx( 1, 6, 2, 0, 3, 7)/ -1.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 0)/ -27135.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 1)/ -27135.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 2)/ -12582.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 3)/ -3537.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 4)/ -657.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 5)/ -81.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 6)/ -6.00000000/ DATA cmatrx( 1, 6, 2, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 0)/ -5295.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 1)/ -5295.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 2)/ -2448.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 3)/ -683.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 4)/ -125.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 5)/ -15.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 0)/ -858.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 1)/ -858.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 2)/ -396.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 3)/ -110.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 4)/ -20.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 0)/ -117.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 1)/ -117.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 2)/ -54.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 3)/ -15.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 0)/ -13.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 1)/ -13.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 2)/ -6.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 8, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 0)/ -1.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 1)/ -1.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 0, 9, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 1621. DATA cmatrx( 1, 6, 2, 1, 0, 0)/ 226800.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 1)/ 226800.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 2)/ 105840.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 3)/ 30240.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 4)/ 5805.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 5)/ 765.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 6)/ 66.00000000/ DATA cmatrx( 1, 6, 2, 1, 0, 7)/ 3.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 0)/ 226800.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 1)/ 226800.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 2)/ 105840.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 3)/ 30240.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 4)/ 5805.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 5)/ 765.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 6)/ 66.00000000/ DATA cmatrx( 1, 6, 2, 1, 1, 7)/ 3.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 0)/ 110880.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 1)/ 110880.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 2)/ 51570.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 3)/ 14610.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 4)/ 2757.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 5)/ 351.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 6)/ 28.00000000/ DATA cmatrx( 1, 6, 2, 1, 2, 7)/ 1.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 0)/ 35280.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 1)/ 35280.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 2)/ 16290.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 3)/ 4530.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 4)/ 822.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 5)/ 96.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 6)/ 6.00000000/ DATA cmatrx( 1, 6, 2, 1, 3, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 0)/ 8145.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 1)/ 8145.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 2)/ 3708.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 3)/ 993.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 4)/ 165.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 5)/ 15.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 4, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 0)/ 1425.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 1)/ 1425.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 2)/ 630.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 3)/ 155.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 4)/ 20.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 0)/ 189.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 1)/ 189.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 2)/ 78.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 3)/ 15.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 0)/ 18.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 1)/ 18.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 2)/ 6.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 0)/ 1.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 1)/ 1.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 8, 7)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 0)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 1)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 2)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 3)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 4)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 5)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 6)/ 0.00000000/ DATA cmatrx( 1, 6, 2, 1, 9, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2100. DATA cmatrx( 2, 1, 0, 0, 0, 0)/ 45.00000000/ DATA cmatrx( 2, 1, 0, 0, 0, 1)/ 45.00000000/ DATA cmatrx( 2, 1, 0, 0, 0, 2)/ 18.00000000/ DATA cmatrx( 2, 1, 0, 0, 0, 3)/ 3.00000000/ DATA cmatrx( 2, 1, 0, 0, 1, 0)/ 45.00000000/ DATA cmatrx( 2, 1, 0, 0, 1, 1)/ 45.00000000/ DATA cmatrx( 2, 1, 0, 0, 1, 2)/ 18.00000000/ DATA cmatrx( 2, 1, 0, 0, 1, 3)/ 3.00000000/ DATA cmatrx( 2, 1, 0, 0, 2, 0)/ 18.00000000/ DATA cmatrx( 2, 1, 0, 0, 2, 1)/ 18.00000000/ DATA cmatrx( 2, 1, 0, 0, 2, 2)/ 7.00000000/ DATA cmatrx( 2, 1, 0, 0, 2, 3)/ 1.00000000/ DATA cmatrx( 2, 1, 0, 0, 3, 0)/ 3.00000000/ DATA cmatrx( 2, 1, 0, 0, 3, 1)/ 3.00000000/ DATA cmatrx( 2, 1, 0, 0, 3, 2)/ 1.00000000/ DATA cmatrx( 2, 1, 0, 0, 3, 3)/ 0.00000000/ C Those are data for Lprime,N,L,M 2200. DATA cmatrx( 2, 2, 0, 0, 0, 0)/ 270.00000000/ DATA cmatrx( 2, 2, 0, 0, 0, 1)/ 270.00000000/ DATA cmatrx( 2, 2, 0, 0, 0, 2)/ 117.00000000/ DATA cmatrx( 2, 2, 0, 0, 0, 3)/ 27.00000000/ DATA cmatrx( 2, 2, 0, 0, 0, 4)/ 3.00000000/ DATA cmatrx( 2, 2, 0, 0, 1, 0)/ 270.00000000/ DATA cmatrx( 2, 2, 0, 0, 1, 1)/ 270.00000000/ DATA cmatrx( 2, 2, 0, 0, 1, 2)/ 117.00000000/ DATA cmatrx( 2, 2, 0, 0, 1, 3)/ 27.00000000/ DATA cmatrx( 2, 2, 0, 0, 1, 4)/ 3.00000000/ DATA cmatrx( 2, 2, 0, 0, 2, 0)/ 117.00000000/ DATA cmatrx( 2, 2, 0, 0, 2, 1)/ 117.00000000/ DATA cmatrx( 2, 2, 0, 0, 2, 2)/ 50.00000000/ DATA cmatrx( 2, 2, 0, 0, 2, 3)/ 11.00000000/ DATA cmatrx( 2, 2, 0, 0, 2, 4)/ 1.00000000/ DATA cmatrx( 2, 2, 0, 0, 3, 0)/ 27.00000000/ DATA cmatrx( 2, 2, 0, 0, 3, 1)/ 27.00000000/ DATA cmatrx( 2, 2, 0, 0, 3, 2)/ 11.00000000/ DATA cmatrx( 2, 2, 0, 0, 3, 3)/ 2.00000000/ DATA cmatrx( 2, 2, 0, 0, 3, 4)/ 0.00000000/ DATA cmatrx( 2, 2, 0, 0, 4, 0)/ 3.00000000/ DATA cmatrx( 2, 2, 0, 0, 4, 1)/ 3.00000000/ DATA cmatrx( 2, 2, 0, 0, 4, 2)/ 1.00000000/ DATA cmatrx( 2, 2, 0, 0, 4, 3)/ 0.00000000/ DATA cmatrx( 2, 2, 0, 0, 4, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 2210. DATA cmatrx( 2, 2, 1, 0, 0, 0)/ -945.00000000/ DATA cmatrx( 2, 2, 1, 0, 0, 1)/ -945.00000000/ DATA cmatrx( 2, 2, 1, 0, 0, 2)/ -405.00000000/ DATA cmatrx( 2, 2, 1, 0, 0, 3)/ -90.00000000/ DATA cmatrx( 2, 2, 1, 0, 0, 4)/ -9.00000000/ DATA cmatrx( 2, 2, 1, 0, 1, 0)/ -945.00000000/ DATA cmatrx( 2, 2, 1, 0, 1, 1)/ -945.00000000/ DATA cmatrx( 2, 2, 1, 0, 1, 2)/ -405.00000000/ DATA cmatrx( 2, 2, 1, 0, 1, 3)/ -90.00000000/ DATA cmatrx( 2, 2, 1, 0, 1, 4)/ -9.00000000/ DATA cmatrx( 2, 2, 1, 0, 2, 0)/ -450.00000000/ DATA cmatrx( 2, 2, 1, 0, 2, 1)/ -450.00000000/ DATA cmatrx( 2, 2, 1, 0, 2, 2)/ -192.00000000/ DATA cmatrx( 2, 2, 1, 0, 2, 3)/ -42.00000000/ DATA cmatrx( 2, 2, 1, 0, 2, 4)/ -4.00000000/ DATA cmatrx( 2, 2, 1, 0, 3, 0)/ -135.00000000/ DATA cmatrx( 2, 2, 1, 0, 3, 1)/ -135.00000000/ DATA cmatrx( 2, 2, 1, 0, 3, 2)/ -57.00000000/ DATA cmatrx( 2, 2, 1, 0, 3, 3)/ -12.00000000/ DATA cmatrx( 2, 2, 1, 0, 3, 4)/ -1.00000000/ DATA cmatrx( 2, 2, 1, 0, 4, 0)/ -27.00000000/ DATA cmatrx( 2, 2, 1, 0, 4, 1)/ -27.00000000/ DATA cmatrx( 2, 2, 1, 0, 4, 2)/ -11.00000000/ DATA cmatrx( 2, 2, 1, 0, 4, 3)/ -2.00000000/ DATA cmatrx( 2, 2, 1, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 0, 5, 0)/ -3.00000000/ DATA cmatrx( 2, 2, 1, 0, 5, 1)/ -3.00000000/ DATA cmatrx( 2, 2, 1, 0, 5, 2)/ -1.00000000/ DATA cmatrx( 2, 2, 1, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 0, 5, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 2211. DATA cmatrx( 2, 2, 1, 1, 0, 0)/ 945.00000000/ DATA cmatrx( 2, 2, 1, 1, 0, 1)/ 945.00000000/ DATA cmatrx( 2, 2, 1, 1, 0, 2)/ 405.00000000/ DATA cmatrx( 2, 2, 1, 1, 0, 3)/ 90.00000000/ DATA cmatrx( 2, 2, 1, 1, 0, 4)/ 9.00000000/ DATA cmatrx( 2, 2, 1, 1, 1, 0)/ 945.00000000/ DATA cmatrx( 2, 2, 1, 1, 1, 1)/ 945.00000000/ DATA cmatrx( 2, 2, 1, 1, 1, 2)/ 405.00000000/ DATA cmatrx( 2, 2, 1, 1, 1, 3)/ 90.00000000/ DATA cmatrx( 2, 2, 1, 1, 1, 4)/ 9.00000000/ DATA cmatrx( 2, 2, 1, 1, 2, 0)/ 405.00000000/ DATA cmatrx( 2, 2, 1, 1, 2, 1)/ 405.00000000/ DATA cmatrx( 2, 2, 1, 1, 2, 2)/ 171.00000000/ DATA cmatrx( 2, 2, 1, 1, 2, 3)/ 36.00000000/ DATA cmatrx( 2, 2, 1, 1, 2, 4)/ 3.00000000/ DATA cmatrx( 2, 2, 1, 1, 3, 0)/ 90.00000000/ DATA cmatrx( 2, 2, 1, 1, 3, 1)/ 90.00000000/ DATA cmatrx( 2, 2, 1, 1, 3, 2)/ 36.00000000/ DATA cmatrx( 2, 2, 1, 1, 3, 3)/ 6.00000000/ DATA cmatrx( 2, 2, 1, 1, 3, 4)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 4, 0)/ 9.00000000/ DATA cmatrx( 2, 2, 1, 1, 4, 1)/ 9.00000000/ DATA cmatrx( 2, 2, 1, 1, 4, 2)/ 3.00000000/ DATA cmatrx( 2, 2, 1, 1, 4, 3)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 5, 0)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 5, 1)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 5, 2)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 2, 2, 1, 1, 5, 4)/ 0.00000000/ C Those are data for Lprime,N,L,M 2300. DATA cmatrx( 2, 3, 0, 0, 0, 0)/ 1890.00000000/ DATA cmatrx( 2, 3, 0, 0, 0, 1)/ 1890.00000000/ DATA cmatrx( 2, 3, 0, 0, 0, 2)/ 855.00000000/ DATA cmatrx( 2, 3, 0, 0, 0, 3)/ 225.00000000/ DATA cmatrx( 2, 3, 0, 0, 0, 4)/ 36.00000000/ DATA cmatrx( 2, 3, 0, 0, 0, 5)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 0)/ 1890.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 1)/ 1890.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 2)/ 855.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 3)/ 225.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 4)/ 36.00000000/ DATA cmatrx( 2, 3, 0, 0, 1, 5)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 0)/ 855.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 1)/ 855.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 2)/ 384.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 3)/ 99.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 4)/ 15.00000000/ DATA cmatrx( 2, 3, 0, 0, 2, 5)/ 1.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 0)/ 225.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 1)/ 225.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 2)/ 99.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 3)/ 24.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 4)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 3, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 0)/ 36.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 1)/ 36.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 2)/ 15.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 3)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 0)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 1)/ 3.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 2)/ 1.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 0, 0, 5, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2310. DATA cmatrx( 2, 3, 1, 0, 0, 0)/ -7560.00000000/ DATA cmatrx( 2, 3, 1, 0, 0, 1)/ -7560.00000000/ DATA cmatrx( 2, 3, 1, 0, 0, 2)/ -3375.00000000/ DATA cmatrx( 2, 3, 1, 0, 0, 3)/ -855.00000000/ DATA cmatrx( 2, 3, 1, 0, 0, 4)/ -126.00000000/ DATA cmatrx( 2, 3, 1, 0, 0, 5)/ -9.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 0)/ -7560.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 1)/ -7560.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 2)/ -3375.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 3)/ -855.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 4)/ -126.00000000/ DATA cmatrx( 2, 3, 1, 0, 1, 5)/ -9.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 0)/ -3645.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 1)/ -3645.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 2)/ -1623.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 3)/ -408.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 4)/ -59.00000000/ DATA cmatrx( 2, 3, 1, 0, 2, 5)/ -4.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 0)/ -1125.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 1)/ -1125.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 2)/ -498.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 3)/ -123.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 4)/ -17.00000000/ DATA cmatrx( 2, 3, 1, 0, 3, 5)/ -1.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 0)/ -243.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 1)/ -243.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 2)/ -106.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 3)/ -25.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 4)/ -3.00000000/ DATA cmatrx( 2, 3, 1, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 0)/ -36.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 1)/ -36.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 2)/ -15.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 3)/ -3.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 0)/ -3.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 1)/ -3.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 2)/ -1.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 0, 6, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2311. DATA cmatrx( 2, 3, 1, 1, 0, 0)/ 7560.00000000/ DATA cmatrx( 2, 3, 1, 1, 0, 1)/ 7560.00000000/ DATA cmatrx( 2, 3, 1, 1, 0, 2)/ 3375.00000000/ DATA cmatrx( 2, 3, 1, 1, 0, 3)/ 855.00000000/ DATA cmatrx( 2, 3, 1, 1, 0, 4)/ 126.00000000/ DATA cmatrx( 2, 3, 1, 1, 0, 5)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 0)/ 7560.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 1)/ 7560.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 2)/ 3375.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 3)/ 855.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 4)/ 126.00000000/ DATA cmatrx( 2, 3, 1, 1, 1, 5)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 0)/ 3375.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 1)/ 3375.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 2)/ 1494.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 3)/ 369.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 4)/ 51.00000000/ DATA cmatrx( 2, 3, 1, 1, 2, 5)/ 3.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 0)/ 855.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 1)/ 855.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 2)/ 369.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 3)/ 84.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 4)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 3, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 0)/ 126.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 1)/ 126.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 2)/ 51.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 3)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 0)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 1)/ 9.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 2)/ 3.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 0)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 1)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 2)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 1, 1, 6, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2320. DATA cmatrx( 2, 3, 2, 0, 0, 0)/ 51030.00000000/ DATA cmatrx( 2, 3, 2, 0, 0, 1)/ 51030.00000000/ DATA cmatrx( 2, 3, 2, 0, 0, 2)/ 22680.00000000/ DATA cmatrx( 2, 3, 2, 0, 0, 3)/ 5670.00000000/ DATA cmatrx( 2, 3, 2, 0, 0, 4)/ 810.00000000/ DATA cmatrx( 2, 3, 2, 0, 0, 5)/ 54.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 0)/ 51030.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 1)/ 51030.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 2)/ 22680.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 3)/ 5670.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 4)/ 810.00000000/ DATA cmatrx( 2, 3, 2, 0, 1, 5)/ 54.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 0)/ 24570.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 1)/ 24570.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 2)/ 10890.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 3)/ 2700.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 4)/ 378.00000000/ DATA cmatrx( 2, 3, 2, 0, 2, 5)/ 24.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 0)/ 7560.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 1)/ 7560.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 2)/ 3330.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 3)/ 810.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 4)/ 108.00000000/ DATA cmatrx( 2, 3, 2, 0, 3, 5)/ 6.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 0)/ 1665.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 1)/ 1665.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 2)/ 726.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 3)/ 171.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 4)/ 21.00000000/ DATA cmatrx( 2, 3, 2, 0, 4, 5)/ 1.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 0)/ 279.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 1)/ 279.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 2)/ 120.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 3)/ 27.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 4)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 0)/ 36.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 1)/ 36.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 2)/ 15.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 3)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 0)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 1)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 2)/ 1.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 0, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2321. DATA cmatrx( 2, 3, 2, 1, 0, 0)/ -34020.00000000/ DATA cmatrx( 2, 3, 2, 1, 0, 1)/ -34020.00000000/ DATA cmatrx( 2, 3, 2, 1, 0, 2)/ -15120.00000000/ DATA cmatrx( 2, 3, 2, 1, 0, 3)/ -3780.00000000/ DATA cmatrx( 2, 3, 2, 1, 0, 4)/ -540.00000000/ DATA cmatrx( 2, 3, 2, 1, 0, 5)/ -36.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 0)/ -34020.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 1)/ -34020.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 2)/ -15120.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 3)/ -3780.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 4)/ -540.00000000/ DATA cmatrx( 2, 3, 2, 1, 1, 5)/ -36.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 0)/ -16065.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 1)/ -16065.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 2)/ -7110.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 3)/ -1755.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 4)/ -243.00000000/ DATA cmatrx( 2, 3, 2, 1, 2, 5)/ -15.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 0)/ -4725.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 1)/ -4725.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 2)/ -2070.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 3)/ -495.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 4)/ -63.00000000/ DATA cmatrx( 2, 3, 2, 1, 3, 5)/ -3.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 0)/ -945.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 1)/ -945.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 2)/ -405.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 3)/ -90.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 4)/ -9.00000000/ DATA cmatrx( 2, 3, 2, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 0)/ -126.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 1)/ -126.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 2)/ -51.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 3)/ -9.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 0)/ -9.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 1)/ -9.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 2)/ -3.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 0)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 1)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 1, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2322. DATA cmatrx( 2, 3, 2, 2, 0, 0)/ 8505.00000000/ DATA cmatrx( 2, 3, 2, 2, 0, 1)/ 8505.00000000/ DATA cmatrx( 2, 3, 2, 2, 0, 2)/ 3780.00000000/ DATA cmatrx( 2, 3, 2, 2, 0, 3)/ 945.00000000/ DATA cmatrx( 2, 3, 2, 2, 0, 4)/ 135.00000000/ DATA cmatrx( 2, 3, 2, 2, 0, 5)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 0)/ 8505.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 1)/ 8505.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 2)/ 3780.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 3)/ 945.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 4)/ 135.00000000/ DATA cmatrx( 2, 3, 2, 2, 1, 5)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 0)/ 3780.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 1)/ 3780.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 2)/ 1665.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 3)/ 405.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 4)/ 54.00000000/ DATA cmatrx( 2, 3, 2, 2, 2, 5)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 0)/ 945.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 1)/ 945.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 2)/ 405.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 3)/ 90.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 4)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 3, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 0)/ 135.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 1)/ 135.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 2)/ 54.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 3)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 0)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 1)/ 9.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 2)/ 3.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 0)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 1)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 2)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 0)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 1)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 2)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 3, 2, 2, 7, 5)/ 0.00000000/ C Those are data for Lprime,N,L,M 2400. DATA cmatrx( 2, 4, 0, 0, 0, 0)/ 15120.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 1)/ 15120.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 2)/ 7020.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 3)/ 1980.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 4)/ 369.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 5)/ 45.00000000/ DATA cmatrx( 2, 4, 0, 0, 0, 6)/ 3.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 0)/ 15120.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 1)/ 15120.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 2)/ 7020.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 3)/ 1980.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 4)/ 369.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 5)/ 45.00000000/ DATA cmatrx( 2, 4, 0, 0, 1, 6)/ 3.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 0)/ 7020.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 1)/ 7020.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 2)/ 3246.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 3)/ 906.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 4)/ 165.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 5)/ 19.00000000/ DATA cmatrx( 2, 4, 0, 0, 2, 6)/ 1.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 0)/ 1980.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 1)/ 1980.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 2)/ 906.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 3)/ 246.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 4)/ 42.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 5)/ 4.00000000/ DATA cmatrx( 2, 4, 0, 0, 3, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 0)/ 369.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 1)/ 369.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 2)/ 165.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 3)/ 42.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 4)/ 6.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 0)/ 45.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 1)/ 45.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 2)/ 19.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 3)/ 4.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 0)/ 3.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 1)/ 3.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 2)/ 1.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 0, 0, 6, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2410. DATA cmatrx( 2, 4, 1, 0, 0, 0)/ -68040.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 1)/ -68040.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 2)/ -31185.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 3)/ -8505.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 4)/ -1485.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 5)/ -162.00000000/ DATA cmatrx( 2, 4, 1, 0, 0, 6)/ -9.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 0)/ -68040.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 1)/ -68040.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 2)/ -31185.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 3)/ -8505.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 4)/ -1485.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 5)/ -162.00000000/ DATA cmatrx( 2, 4, 1, 0, 1, 6)/ -9.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 0)/ -33075.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 1)/ -33075.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 2)/ -15135.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 3)/ -4110.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 4)/ -711.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 5)/ -76.00000000/ DATA cmatrx( 2, 4, 1, 0, 2, 6)/ -4.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 0)/ -10395.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 1)/ -10395.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 2)/ -4740.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 3)/ -1275.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 4)/ -216.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 5)/ -22.00000000/ DATA cmatrx( 2, 4, 1, 0, 3, 6)/ -1.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 0)/ -2340.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 1)/ -2340.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 2)/ -1059.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 3)/ -279.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 4)/ -45.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 5)/ -4.00000000/ DATA cmatrx( 2, 4, 1, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 0)/ -387.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 1)/ -387.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 2)/ -172.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 3)/ -43.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 4)/ -6.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 0)/ -45.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 1)/ -45.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 2)/ -19.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 3)/ -4.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 0)/ -3.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 1)/ -3.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 2)/ -1.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 0, 7, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2411. DATA cmatrx( 2, 4, 1, 1, 0, 0)/ 68040.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 1)/ 68040.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 2)/ 31185.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 3)/ 8505.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 4)/ 1485.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 5)/ 162.00000000/ DATA cmatrx( 2, 4, 1, 1, 0, 6)/ 9.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 0)/ 68040.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 1)/ 68040.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 2)/ 31185.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 3)/ 8505.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 4)/ 1485.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 5)/ 162.00000000/ DATA cmatrx( 2, 4, 1, 1, 1, 6)/ 9.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 0)/ 31185.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 1)/ 31185.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 2)/ 14220.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 3)/ 3825.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 4)/ 648.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 5)/ 66.00000000/ DATA cmatrx( 2, 4, 1, 1, 2, 6)/ 3.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 0)/ 8505.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 1)/ 8505.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 2)/ 3825.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 3)/ 990.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 4)/ 153.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 5)/ 12.00000000/ DATA cmatrx( 2, 4, 1, 1, 3, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 0)/ 1485.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 1)/ 1485.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 2)/ 648.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 3)/ 153.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 4)/ 18.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 0)/ 162.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 1)/ 162.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 2)/ 66.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 3)/ 12.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 0)/ 9.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 1)/ 9.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 2)/ 3.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 0)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 1)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 2)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 1, 1, 7, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2420. DATA cmatrx( 2, 4, 2, 0, 0, 0)/ 510300.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 1)/ 510300.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 2)/ 232470.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 3)/ 62370.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 4)/ 10530.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 5)/ 1080.00000000/ DATA cmatrx( 2, 4, 2, 0, 0, 6)/ 54.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 0)/ 510300.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 1)/ 510300.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 2)/ 232470.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 3)/ 62370.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 4)/ 10530.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 5)/ 1080.00000000/ DATA cmatrx( 2, 4, 2, 0, 1, 6)/ 54.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 0)/ 247590.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 1)/ 247590.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 2)/ 112590.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 3)/ 30060.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 4)/ 5022.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 5)/ 504.00000000/ DATA cmatrx( 2, 4, 2, 0, 2, 6)/ 24.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 0)/ 77490.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 1)/ 77490.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 2)/ 35100.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 3)/ 9270.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 4)/ 1512.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 5)/ 144.00000000/ DATA cmatrx( 2, 4, 2, 0, 3, 6)/ 6.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 0)/ 17550.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 1)/ 17550.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 2)/ 7899.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 3)/ 2049.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 4)/ 321.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 5)/ 28.00000000/ DATA cmatrx( 2, 4, 2, 0, 4, 6)/ 1.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 0)/ 3060.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 1)/ 3060.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 2)/ 1365.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 3)/ 345.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 4)/ 51.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 5)/ 4.00000000/ DATA cmatrx( 2, 4, 2, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 0)/ 423.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 1)/ 423.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 2)/ 186.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 3)/ 45.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 4)/ 6.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 0)/ 45.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 1)/ 45.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 2)/ 19.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 3)/ 4.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 0)/ 3.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 1)/ 3.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 2)/ 1.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 0, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2421. DATA cmatrx( 2, 4, 2, 1, 0, 0)/ -340200.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 1)/ -340200.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 2)/ -154980.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 3)/ -41580.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 4)/ -7020.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 5)/ -720.00000000/ DATA cmatrx( 2, 4, 2, 1, 0, 6)/ -36.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 0)/ -340200.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 1)/ -340200.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 2)/ -154980.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 3)/ -41580.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 4)/ -7020.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 5)/ -720.00000000/ DATA cmatrx( 2, 4, 2, 1, 1, 6)/ -36.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 0)/ -162540.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 1)/ -162540.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 2)/ -73845.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 3)/ -19665.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 4)/ -3267.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 5)/ -324.00000000/ DATA cmatrx( 2, 4, 2, 1, 2, 6)/ -15.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 0)/ -49140.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 1)/ -49140.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 2)/ -22185.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 3)/ -5805.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 4)/ -927.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 5)/ -84.00000000/ DATA cmatrx( 2, 4, 2, 1, 3, 6)/ -3.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 0)/ -10395.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 1)/ -10395.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 2)/ -4635.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 3)/ -1170.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 4)/ -171.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 5)/ -12.00000000/ DATA cmatrx( 2, 4, 2, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 0)/ -1575.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 1)/ -1575.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 2)/ -684.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 3)/ -159.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 4)/ -18.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 0)/ -162.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 1)/ -162.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 2)/ -66.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 3)/ -12.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 0)/ -9.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 1)/ -9.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 2)/ -3.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 0)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 1)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 2)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 1, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2422. DATA cmatrx( 2, 4, 2, 2, 0, 0)/ 85050.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 1)/ 85050.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 2)/ 38745.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 3)/ 10395.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 4)/ 1755.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 5)/ 180.00000000/ DATA cmatrx( 2, 4, 2, 2, 0, 6)/ 9.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 0)/ 85050.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 1)/ 85050.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 2)/ 38745.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 3)/ 10395.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 4)/ 1755.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 5)/ 180.00000000/ DATA cmatrx( 2, 4, 2, 2, 1, 6)/ 9.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 0)/ 38745.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 1)/ 38745.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 2)/ 17550.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 3)/ 4635.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 4)/ 756.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 5)/ 72.00000000/ DATA cmatrx( 2, 4, 2, 2, 2, 6)/ 3.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 0)/ 10395.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 1)/ 10395.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 2)/ 4635.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 3)/ 1170.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 4)/ 171.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 5)/ 12.00000000/ DATA cmatrx( 2, 4, 2, 2, 3, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 0)/ 1755.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 1)/ 1755.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 2)/ 756.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 3)/ 171.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 4)/ 18.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 0)/ 180.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 1)/ 180.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 2)/ 72.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 3)/ 12.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 0)/ 9.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 1)/ 9.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 2)/ 3.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 0)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 1)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 2)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 0)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 1)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 2)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 4, 2, 2, 8, 6)/ 0.00000000/ C Those are data for Lprime,N,L,M 2500. DATA cmatrx( 2, 5, 0, 0, 0, 0)/ 136080.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 1)/ 136080.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 2)/ 64260.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 3)/ 18900.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 4)/ 3825.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 5)/ 549.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 6)/ 54.00000000/ DATA cmatrx( 2, 5, 0, 0, 0, 7)/ 3.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 0)/ 136080.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 1)/ 136080.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 2)/ 64260.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 3)/ 18900.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 4)/ 3825.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 5)/ 549.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 6)/ 54.00000000/ DATA cmatrx( 2, 5, 0, 0, 1, 7)/ 3.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 0)/ 64260.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 1)/ 64260.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 2)/ 30270.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 3)/ 8850.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 4)/ 1770.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 5)/ 248.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 6)/ 23.00000000/ DATA cmatrx( 2, 5, 0, 0, 2, 7)/ 1.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 0)/ 18900.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 1)/ 18900.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 2)/ 8850.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 3)/ 2550.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 4)/ 495.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 5)/ 65.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 6)/ 5.00000000/ DATA cmatrx( 2, 5, 0, 0, 3, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 0)/ 3825.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 1)/ 3825.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 2)/ 1770.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 3)/ 495.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 4)/ 90.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 5)/ 10.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 0)/ 549.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 1)/ 549.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 2)/ 248.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 3)/ 65.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 4)/ 10.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 0)/ 54.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 1)/ 54.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 2)/ 23.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 3)/ 5.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 0)/ 3.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 1)/ 3.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 2)/ 1.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 0, 0, 7, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2510. DATA cmatrx( 2, 5, 1, 0, 0, 0)/ -680400.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 1)/ -680400.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 2)/ -317520.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 3)/ -90720.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 4)/ -17415.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 5)/ -2295.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 6)/ -198.00000000/ DATA cmatrx( 2, 5, 1, 0, 0, 7)/ -9.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 0)/ -680400.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 1)/ -680400.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 2)/ -317520.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 3)/ -90720.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 4)/ -17415.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 5)/ -2295.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 6)/ -198.00000000/ DATA cmatrx( 2, 5, 1, 0, 1, 7)/ -9.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 0)/ -332640.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 1)/ -332640.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 2)/ -155070.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 3)/ -44190.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 4)/ -8439.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 5)/ -1101.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 6)/ -93.00000000/ DATA cmatrx( 2, 5, 1, 0, 2, 7)/ -4.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 0)/ -105840.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 1)/ -105840.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 2)/ -49230.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 3)/ -13950.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 4)/ -2634.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 5)/ -336.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 6)/ -27.00000000/ DATA cmatrx( 2, 5, 1, 0, 3, 7)/ -1.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 0)/ -24435.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 1)/ -24435.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 2)/ -11316.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 3)/ -3171.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 4)/ -585.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 5)/ -71.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 6)/ -5.00000000/ DATA cmatrx( 2, 5, 1, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 0)/ -4275.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 1)/ -4275.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 2)/ -1962.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 3)/ -537.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 4)/ -94.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 5)/ -10.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 0)/ -567.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 1)/ -567.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 2)/ -255.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 3)/ -66.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 4)/ -10.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 0)/ -54.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 1)/ -54.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 2)/ -23.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 3)/ -5.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 0)/ -3.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 1)/ -3.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 2)/ -1.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 0, 8, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2511. DATA cmatrx( 2, 5, 1, 1, 0, 0)/ 680400.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 1)/ 680400.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 2)/ 317520.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 3)/ 90720.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 4)/ 17415.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 5)/ 2295.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 6)/ 198.00000000/ DATA cmatrx( 2, 5, 1, 1, 0, 7)/ 9.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 0)/ 680400.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 1)/ 680400.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 2)/ 317520.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 3)/ 90720.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 4)/ 17415.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 5)/ 2295.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 6)/ 198.00000000/ DATA cmatrx( 2, 5, 1, 1, 1, 7)/ 9.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 0)/ 317520.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 1)/ 317520.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 2)/ 147690.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 3)/ 41850.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 4)/ 7902.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 5)/ 1008.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 6)/ 81.00000000/ DATA cmatrx( 2, 5, 1, 1, 2, 7)/ 3.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 0)/ 90720.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 1)/ 90720.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 2)/ 41850.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 3)/ 11610.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 4)/ 2097.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 5)/ 243.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 6)/ 15.00000000/ DATA cmatrx( 2, 5, 1, 1, 3, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 0)/ 17415.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 1)/ 17415.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 2)/ 7902.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 3)/ 2097.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 4)/ 342.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 5)/ 30.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 0)/ 2295.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 1)/ 2295.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 2)/ 1008.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 3)/ 243.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 4)/ 30.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 0)/ 198.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 1)/ 198.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 2)/ 81.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 3)/ 15.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 0)/ 9.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 1)/ 9.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 2)/ 3.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 0)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 1)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 2)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 1, 1, 8, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2520. DATA cmatrx( 2, 5, 2, 0, 0, 0)/ 5613300.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 1)/ 5613300.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 2)/ 2602530.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 3)/ 731430.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 4)/ 136080.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 5)/ 17010.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 6)/ 1350.00000000/ DATA cmatrx( 2, 5, 2, 0, 0, 7)/ 54.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 0)/ 5613300.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 1)/ 5613300.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 2)/ 2602530.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 3)/ 731430.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 4)/ 136080.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 5)/ 17010.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 6)/ 1350.00000000/ DATA cmatrx( 2, 5, 2, 0, 1, 7)/ 54.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 0)/ 2738610.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 1)/ 2738610.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 2)/ 1268190.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 3)/ 355320.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 4)/ 65700.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 5)/ 8118.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 6)/ 630.00000000/ DATA cmatrx( 2, 5, 2, 0, 2, 7)/ 24.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 0)/ 867510.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 1)/ 867510.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 2)/ 400680.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 3)/ 111510.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 4)/ 20340.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 5)/ 2448.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 6)/ 180.00000000/ DATA cmatrx( 2, 5, 2, 0, 3, 7)/ 6.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 0)/ 200340.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 1)/ 200340.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 2)/ 92145.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 3)/ 25365.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 4)/ 4524.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 5)/ 521.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 6)/ 35.00000000/ DATA cmatrx( 2, 5, 2, 0, 4, 7)/ 1.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 0)/ 35910.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 1)/ 35910.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 2)/ 16419.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 3)/ 4449.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 4)/ 768.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 5)/ 83.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 6)/ 5.00000000/ DATA cmatrx( 2, 5, 2, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 0)/ 5175.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 1)/ 5175.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 2)/ 2346.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 3)/ 621.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 4)/ 102.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 5)/ 10.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 0)/ 603.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 1)/ 603.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 2)/ 269.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 3)/ 68.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 4)/ 10.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 0)/ 54.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 1)/ 54.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 2)/ 23.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 3)/ 5.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 0)/ 3.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 1)/ 3.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 2)/ 1.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 0, 9, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2521. DATA cmatrx( 2, 5, 2, 1, 0, 0)/ -3742199.99999997/ DATA cmatrx( 2, 5, 2, 1, 0, 1)/ -3742199.99999997/ DATA cmatrx( 2, 5, 2, 1, 0, 2)/ -1735019.99999999/ DATA cmatrx( 2, 5, 2, 1, 0, 3)/ -487619.99999999/ DATA cmatrx( 2, 5, 2, 1, 0, 4)/ -90720.00000000/ DATA cmatrx( 2, 5, 2, 1, 0, 5)/ -11340.00000000/ DATA cmatrx( 2, 5, 2, 1, 0, 6)/ -900.00000000/ DATA cmatrx( 2, 5, 2, 1, 0, 7)/ -36.00000000/ DATA cmatrx( 2, 5, 2, 1, 1, 0)/ -3742199.99999997/ DATA cmatrx( 2, 5, 2, 1, 1, 1)/ -3742199.99999997/ DATA cmatrx( 2, 5, 2, 1, 1, 2)/ -1735019.99999998/ DATA cmatrx( 2, 5, 2, 1, 1, 3)/ -487619.99999999/ DATA cmatrx( 2, 5, 2, 1, 1, 4)/ -90720.00000000/ DATA cmatrx( 2, 5, 2, 1, 1, 5)/ -11340.00000000/ DATA cmatrx( 2, 5, 2, 1, 1, 6)/ -900.00000000/ DATA cmatrx( 2, 5, 2, 1, 1, 7)/ -36.00000000/ DATA cmatrx( 2, 5, 2, 1, 2, 0)/ -1803059.99999999/ DATA cmatrx( 2, 5, 2, 1, 2, 1)/ -1803059.99999998/ DATA cmatrx( 2, 5, 2, 1, 2, 2)/ -834434.99999999/ DATA cmatrx( 2, 5, 2, 1, 2, 3)/ -233415.00000000/ DATA cmatrx( 2, 5, 2, 1, 2, 4)/ -43020.00000000/ DATA cmatrx( 2, 5, 2, 1, 2, 5)/ -5283.00000000/ DATA cmatrx( 2, 5, 2, 1, 2, 6)/ -405.00000000/ DATA cmatrx( 2, 5, 2, 1, 2, 7)/ -15.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 0)/ -555659.99999999/ DATA cmatrx( 2, 5, 2, 1, 3, 1)/ -555659.99999999/ DATA cmatrx( 2, 5, 2, 1, 3, 2)/ -256095.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 3)/ -70875.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 4)/ -12780.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 5)/ -1503.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 6)/ -105.00000000/ DATA cmatrx( 2, 5, 2, 1, 3, 7)/ -3.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 0)/ -121905.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 1)/ -121905.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 2)/ -55755.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 3)/ -15120.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 4)/ -2610.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 5)/ -279.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 6)/ -15.00000000/ DATA cmatrx( 2, 5, 2, 1, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 0)/ -19845.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 1)/ -19845.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 2)/ -8946.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 3)/ -2331.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 4)/ -366.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 5)/ -30.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 0)/ -2385.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 1)/ -2385.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 2)/ -1044.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 3)/ -249.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 4)/ -30.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 0)/ -198.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 1)/ -198.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 2)/ -81.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 3)/ -15.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 0)/ -9.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 1)/ -9.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 2)/ -3.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 0)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 1)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 2)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 1, 9, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2522. DATA cmatrx( 2, 5, 2, 2, 0, 0)/ 935549.99999999/ DATA cmatrx( 2, 5, 2, 2, 0, 1)/ 935549.99999999/ DATA cmatrx( 2, 5, 2, 2, 0, 2)/ 433755.00000000/ DATA cmatrx( 2, 5, 2, 2, 0, 3)/ 121905.00000000/ DATA cmatrx( 2, 5, 2, 2, 0, 4)/ 22680.00000000/ DATA cmatrx( 2, 5, 2, 2, 0, 5)/ 2835.00000000/ DATA cmatrx( 2, 5, 2, 2, 0, 6)/ 225.00000000/ DATA cmatrx( 2, 5, 2, 2, 0, 7)/ 9.00000000/ DATA cmatrx( 2, 5, 2, 2, 1, 0)/ 935549.99999999/ DATA cmatrx( 2, 5, 2, 2, 1, 1)/ 935549.99999999/ DATA cmatrx( 2, 5, 2, 2, 1, 2)/ 433754.99999999/ DATA cmatrx( 2, 5, 2, 2, 1, 3)/ 121905.00000000/ DATA cmatrx( 2, 5, 2, 2, 1, 4)/ 22680.00000000/ DATA cmatrx( 2, 5, 2, 2, 1, 5)/ 2835.00000000/ DATA cmatrx( 2, 5, 2, 2, 1, 6)/ 225.00000000/ DATA cmatrx( 2, 5, 2, 2, 1, 7)/ 9.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 0)/ 433755.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 1)/ 433754.99999999/ DATA cmatrx( 2, 5, 2, 2, 2, 2)/ 200340.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 3)/ 55755.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 4)/ 10170.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 5)/ 1224.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 6)/ 90.00000000/ DATA cmatrx( 2, 5, 2, 2, 2, 7)/ 3.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 0)/ 121905.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 1)/ 121905.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 2)/ 55755.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 3)/ 15120.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 4)/ 2610.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 5)/ 279.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 6)/ 15.00000000/ DATA cmatrx( 2, 5, 2, 2, 3, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 0)/ 22680.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 1)/ 22680.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 2)/ 10170.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 3)/ 2610.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 4)/ 396.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 5)/ 30.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 0)/ 2835.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 1)/ 2835.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 2)/ 1224.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 3)/ 279.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 4)/ 30.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 0)/ 225.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 1)/ 225.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 2)/ 90.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 3)/ 15.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 0)/ 9.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 1)/ 9.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 2)/ 3.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 0)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 1)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 2)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 0)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 1)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 2)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 5, 2, 2, 9, 7)/ 0.00000000/ C Those are data for Lprime,N,L,M 2600. DATA cmatrx( 2, 6, 0, 0, 0, 0)/ 1360800.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 1)/ 1360800.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 2)/ 650160.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 3)/ 196560.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 4)/ 41850.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 5)/ 6570.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 6)/ 765.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 7)/ 63.00000000/ DATA cmatrx( 2, 6, 0, 0, 0, 8)/ 3.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 0)/ 1360800.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 1)/ 1360800.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 2)/ 650160.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 3)/ 196560.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 4)/ 41850.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 5)/ 6570.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 6)/ 765.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 7)/ 63.00000000/ DATA cmatrx( 2, 6, 0, 0, 1, 8)/ 3.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 0)/ 650160.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 1)/ 650160.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 2)/ 310140.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 3)/ 93420.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 4)/ 19755.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 5)/ 3063.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 6)/ 348.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 7)/ 27.00000000/ DATA cmatrx( 2, 6, 0, 0, 2, 8)/ 1.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 0)/ 196560.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 1)/ 196560.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 2)/ 93420.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 3)/ 27900.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 4)/ 5805.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 5)/ 873.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 6)/ 93.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 7)/ 6.00000000/ DATA cmatrx( 2, 6, 0, 0, 3, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 0)/ 41850.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 1)/ 41850.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 2)/ 19755.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 3)/ 5805.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 4)/ 1170.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 5)/ 165.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 6)/ 15.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 4, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 0)/ 6570.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 1)/ 6570.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 2)/ 3063.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 3)/ 873.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 4)/ 165.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 5)/ 20.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 0)/ 765.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 1)/ 765.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 2)/ 348.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 3)/ 93.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 4)/ 15.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 0)/ 63.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 1)/ 63.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 2)/ 27.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 3)/ 6.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 0)/ 3.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 1)/ 3.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 2)/ 1.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 0, 0, 8, 8)/ 0.00000000/ C Those are data for Lprime,N,L,M 2610. DATA cmatrx( 2, 6, 1, 0, 0, 0)/ -7484400.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 1)/ -7484400.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 2)/ -3538080.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 3)/ -1043279.99999999/ DATA cmatrx( 2, 6, 1, 0, 0, 4)/ -212625.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 5)/ -31185.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 6)/ -3285.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 7)/ -234.00000000/ DATA cmatrx( 2, 6, 1, 0, 0, 8)/ -9.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 0)/ -7484400.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 1)/ -7484400.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 2)/ -3538080.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 3)/ -1043279.99999999/ DATA cmatrx( 2, 6, 1, 0, 1, 4)/ -212625.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 5)/ -31185.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 6)/ -3285.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 7)/ -234.00000000/ DATA cmatrx( 2, 6, 1, 0, 1, 8)/ -9.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 0)/ -3674160.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 1)/ -3674160.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 2)/ -1735650.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 3)/ -510930.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 4)/ -103800.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 5)/ -15138.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 6)/ -1578.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 7)/ -110.00000000/ DATA cmatrx( 2, 6, 1, 0, 2, 8)/ -4.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 0)/ -1179359.99999999/ DATA cmatrx( 2, 6, 1, 0, 3, 1)/ -1179359.99999999/ DATA cmatrx( 2, 6, 1, 0, 3, 2)/ -556290.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 3)/ -163170.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 4)/ -32925.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 5)/ -4743.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 6)/ -483.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 7)/ -32.00000000/ DATA cmatrx( 2, 6, 1, 0, 3, 8)/ -1.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 0)/ -276885.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 1)/ -276885.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 2)/ -130245.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 3)/ -37950.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 4)/ -7560.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 5)/ -1063.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 6)/ -103.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 7)/ -6.00000000/ DATA cmatrx( 2, 6, 1, 0, 4, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 0)/ -50085.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 1)/ -50085.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 2)/ -23439.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 3)/ -6744.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 4)/ -1310.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 5)/ -175.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 6)/ -15.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 0)/ -7110.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 1)/ -7110.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 2)/ -3294.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 3)/ -924.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 4)/ -170.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 5)/ -20.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 0)/ -783.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 1)/ -783.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 2)/ -355.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 3)/ -94.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 4)/ -15.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 0)/ -63.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 1)/ -63.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 2)/ -27.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 3)/ -6.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 8, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 0)/ -3.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 1)/ -3.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 2)/ -1.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 0, 9, 8)/ 0.00000000/ C Those are data for Lprime,N,L,M 2611. DATA cmatrx( 2, 6, 1, 1, 0, 0)/ 7484400.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 1)/ 7484400.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 2)/ 3538080.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 3)/ 1043279.99999999/ DATA cmatrx( 2, 6, 1, 1, 0, 4)/ 212625.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 5)/ 31185.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 6)/ 3285.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 7)/ 234.00000000/ DATA cmatrx( 2, 6, 1, 1, 0, 8)/ 9.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 0)/ 7484400.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 1)/ 7484400.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 2)/ 3538080.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 3)/ 1043279.99999999/ DATA cmatrx( 2, 6, 1, 1, 1, 4)/ 212625.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 5)/ 31185.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 6)/ 3285.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 7)/ 234.00000000/ DATA cmatrx( 2, 6, 1, 1, 1, 8)/ 9.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 0)/ 3538080.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 1)/ 3538080.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 2)/ 1668870.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 3)/ 489510.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 4)/ 98775.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 5)/ 14229.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 6)/ 1449.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 7)/ 96.00000000/ DATA cmatrx( 2, 6, 1, 1, 2, 8)/ 3.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 0)/ 1043279.99999999/ DATA cmatrx( 2, 6, 1, 1, 3, 1)/ 1043279.99999999/ DATA cmatrx( 2, 6, 1, 1, 3, 2)/ 489510.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 3)/ 141750.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 4)/ 27900.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 5)/ 3834.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 6)/ 354.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 7)/ 18.00000000/ DATA cmatrx( 2, 6, 1, 1, 3, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 0)/ 212625.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 1)/ 212625.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 2)/ 98775.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 3)/ 27900.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 4)/ 5220.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 5)/ 645.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 6)/ 45.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 4, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 0)/ 31185.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 1)/ 31185.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 2)/ 14229.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 3)/ 3834.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 4)/ 645.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 5)/ 60.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 0)/ 3285.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 1)/ 3285.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 2)/ 1449.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 3)/ 354.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 4)/ 45.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 0)/ 234.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 1)/ 234.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 2)/ 96.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 3)/ 18.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 0)/ 9.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 1)/ 9.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 2)/ 3.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 8, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 0)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 1)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 2)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 1, 1, 9, 8)/ 0.00000000/ C Those are data for Lprime,N,L,M 2620. DATA cmatrx( 2, 6, 2, 0, 0, 0)/ 67359600.00000000/ DATA cmatrx( 2, 6, 2, 0, 0, 1)/ 67359600.00000000/ DATA cmatrx( 2, 6, 2, 0, 0, 2)/ 31638600.00000000/ DATA cmatrx( 2, 6, 2, 0, 0, 3)/ 9185399.99999988/ DATA cmatrx( 2, 6, 2, 0, 0, 4)/ 1820069.99999997/ DATA cmatrx( 2, 6, 2, 0, 0, 5)/ 255149.99999999/ DATA cmatrx( 2, 6, 2, 0, 0, 6)/ 25110.00000000/ DATA cmatrx( 2, 6, 2, 0, 0, 7)/ 1620.00000000/ DATA cmatrx( 2, 6, 2, 0, 0, 8)/ 54.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 0)/ 67359600.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 1)/ 67359600.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 2)/ 31638599.99999970/ DATA cmatrx( 2, 6, 2, 0, 1, 3)/ 9185399.99999988/ DATA cmatrx( 2, 6, 2, 0, 1, 4)/ 1820069.99999997/ DATA cmatrx( 2, 6, 2, 0, 1, 5)/ 255150.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 6)/ 25110.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 7)/ 1620.00000000/ DATA cmatrx( 2, 6, 2, 0, 1, 8)/ 54.00000000/ DATA cmatrx( 2, 6, 2, 0, 2, 0)/ 32999400.00000000/ DATA cmatrx( 2, 6, 2, 0, 2, 1)/ 32999399.99999970/ DATA cmatrx( 2, 6, 2, 0, 2, 2)/ 15486659.99999980/ DATA cmatrx( 2, 6, 2, 0, 2, 3)/ 4486859.99999994/ DATA cmatrx( 2, 6, 2, 0, 2, 4)/ 885599.99999999/ DATA cmatrx( 2, 6, 2, 0, 2, 5)/ 123300.00000000/ DATA cmatrx( 2, 6, 2, 0, 2, 6)/ 11988.00000000/ DATA cmatrx( 2, 6, 2, 0, 2, 7)/ 756.00000000/ DATA cmatrx( 2, 6, 2, 0, 2, 8)/ 24.00000000/ DATA cmatrx( 2, 6, 2, 0, 3, 0)/ 10546199.99999980/ DATA cmatrx( 2, 6, 2, 0, 3, 1)/ 10546199.99999980/ DATA cmatrx( 2, 6, 2, 0, 3, 2)/ 4940459.99999994/ DATA cmatrx( 2, 6, 2, 0, 3, 3)/ 1425059.99999998/ DATA cmatrx( 2, 6, 2, 0, 3, 4)/ 278909.99999999/ DATA cmatrx( 2, 6, 2, 0, 3, 5)/ 38250.00000000/ DATA cmatrx( 2, 6, 2, 0, 3, 6)/ 3618.00000000/ DATA cmatrx( 2, 6, 2, 0, 3, 7)/ 216.00000000/ DATA cmatrx( 2, 6, 2, 0, 3, 8)/ 6.00000000/ DATA cmatrx( 2, 6, 2, 0, 4, 0)/ 2470229.99999997/ DATA cmatrx( 2, 6, 2, 0, 4, 1)/ 2470229.99999997/ DATA cmatrx( 2, 6, 2, 0, 4, 2)/ 1153889.99999999/ DATA cmatrx( 2, 6, 2, 0, 4, 3)/ 330479.99999999/ DATA cmatrx( 2, 6, 2, 0, 4, 4)/ 63801.00000000/ DATA cmatrx( 2, 6, 2, 0, 4, 5)/ 8535.00000000/ DATA cmatrx( 2, 6, 2, 0, 4, 6)/ 771.00000000/ DATA cmatrx( 2, 6, 2, 0, 4, 7)/ 42.00000000/ DATA cmatrx( 2, 6, 2, 0, 4, 8)/ 1.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 0)/ 451709.99999999/ DATA cmatrx( 2, 6, 2, 0, 5, 1)/ 451710.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 2)/ 210150.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 3)/ 59580.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 4)/ 11277.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 5)/ 1455.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 6)/ 123.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 7)/ 6.00000000/ DATA cmatrx( 2, 6, 2, 0, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 0)/ 66960.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 1)/ 66960.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 2)/ 30978.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 3)/ 8658.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 4)/ 1593.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 5)/ 195.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 6)/ 15.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 0)/ 8190.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 1)/ 8190.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 2)/ 3756.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 3)/ 1026.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 4)/ 180.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 5)/ 20.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 0)/ 819.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 1)/ 819.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 2)/ 369.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 3)/ 96.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 4)/ 15.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 8, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 0)/ 63.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 1)/ 63.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 2)/ 27.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 3)/ 6.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0, 9, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 0)/ 3.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 1)/ 3.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 2)/ 1.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 0,10, 8)/ 0.00000000/ C Those are data for Lprime,N,L,M 2621. DATA cmatrx( 2, 6, 2, 1, 0, 0)/ -44906399.99999950/ DATA cmatrx( 2, 6, 2, 1, 0, 1)/ -44906399.99999950/ DATA cmatrx( 2, 6, 2, 1, 0, 2)/ -21092399.99999970/ DATA cmatrx( 2, 6, 2, 1, 0, 3)/ -6123599.99999985/ DATA cmatrx( 2, 6, 2, 1, 0, 4)/ -1213379.99999996/ DATA cmatrx( 2, 6, 2, 1, 0, 5)/ -170099.99999999/ DATA cmatrx( 2, 6, 2, 1, 0, 6)/ -16740.00000000/ DATA cmatrx( 2, 6, 2, 1, 0, 7)/ -1080.00000000/ DATA cmatrx( 2, 6, 2, 1, 0, 8)/ -36.00000000/ DATA cmatrx( 2, 6, 2, 1, 1, 0)/ -44906399.99999950/ DATA cmatrx( 2, 6, 2, 1, 1, 1)/ -44906399.99999950/ DATA cmatrx( 2, 6, 2, 1, 1, 2)/ -21092399.99999960/ DATA cmatrx( 2, 6, 2, 1, 1, 3)/ -6123599.99999985/ DATA cmatrx( 2, 6, 2, 1, 1, 4)/ -1213379.99999998/ DATA cmatrx( 2, 6, 2, 1, 1, 5)/ -170099.99999999/ DATA cmatrx( 2, 6, 2, 1, 1, 6)/ -16740.00000000/ DATA cmatrx( 2, 6, 2, 1, 1, 7)/ -1080.00000000/ DATA cmatrx( 2, 6, 2, 1, 1, 8)/ -36.00000000/ DATA cmatrx( 2, 6, 2, 1, 2, 0)/ -21772799.99999970/ DATA cmatrx( 2, 6, 2, 1, 2, 1)/ -21772799.99999960/ DATA cmatrx( 2, 6, 2, 1, 2, 2)/ -10213559.99999980/ DATA cmatrx( 2, 6, 2, 1, 2, 3)/ -2955959.99999994/ DATA cmatrx( 2, 6, 2, 1, 2, 4)/ -582254.99999998/ DATA cmatrx( 2, 6, 2, 1, 2, 5)/ -80775.00000000/ DATA cmatrx( 2, 6, 2, 1, 2, 6)/ -7803.00000000/ DATA cmatrx( 2, 6, 2, 1, 2, 7)/ -486.00000000/ DATA cmatrx( 2, 6, 2, 1, 2, 8)/ -15.00000000/ DATA cmatrx( 2, 6, 2, 1, 3, 0)/ -6803999.99999985/ DATA cmatrx( 2, 6, 2, 1, 3, 1)/ -6803999.99999985/ DATA cmatrx( 2, 6, 2, 1, 3, 2)/ -3182759.99999991/ DATA cmatrx( 2, 6, 2, 1, 3, 3)/ -914759.99999997/ DATA cmatrx( 2, 6, 2, 1, 3, 4)/ -177794.99999999/ DATA cmatrx( 2, 6, 2, 1, 3, 5)/ -24075.00000000/ DATA cmatrx( 2, 6, 2, 1, 3, 6)/ -2223.00000000/ DATA cmatrx( 2, 6, 2, 1, 3, 7)/ -126.00000000/ DATA cmatrx( 2, 6, 2, 1, 3, 8)/ -3.00000000/ DATA cmatrx( 2, 6, 2, 1, 4, 0)/ -1530899.99999996/ DATA cmatrx( 2, 6, 2, 1, 4, 1)/ -1530899.99999996/ DATA cmatrx( 2, 6, 2, 1, 4, 2)/ -712529.99999998/ DATA cmatrx( 2, 6, 2, 1, 4, 3)/ -202229.99999999/ DATA cmatrx( 2, 6, 2, 1, 4, 4)/ -38340.00000000/ DATA cmatrx( 2, 6, 2, 1, 4, 5)/ -4950.00000000/ DATA cmatrx( 2, 6, 2, 1, 4, 6)/ -414.00000000/ DATA cmatrx( 2, 6, 2, 1, 4, 7)/ -18.00000000/ DATA cmatrx( 2, 6, 2, 1, 4, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 0)/ -260819.99999999/ DATA cmatrx( 2, 6, 2, 1, 5, 1)/ -260819.99999999/ DATA cmatrx( 2, 6, 2, 1, 5, 2)/ -120330.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 3)/ -33390.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 4)/ -6039.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 5)/ -705.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 6)/ -45.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 0)/ -34155.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 1)/ -34155.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 2)/ -15507.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 3)/ -4122.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 4)/ -675.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 5)/ -60.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 0)/ -3375.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 1)/ -3375.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 2)/ -1485.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 3)/ -360.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 4)/ -45.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 0)/ -234.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 1)/ -234.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 2)/ -96.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 3)/ -18.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 8, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 0)/ -9.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 1)/ -9.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 2)/ -3.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1, 9, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 0)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 1)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 2)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 1,10, 8)/ 0.00000000/ C Those are data for Lprime,N,L,M 2622. DATA cmatrx( 2, 6, 2, 2, 0, 0)/ 11226599.99999980/ DATA cmatrx( 2, 6, 2, 2, 0, 1)/ 11226599.99999980/ DATA cmatrx( 2, 6, 2, 2, 0, 2)/ 5273099.99999994/ DATA cmatrx( 2, 6, 2, 2, 0, 3)/ 1530899.99999996/ DATA cmatrx( 2, 6, 2, 2, 0, 4)/ 303344.99999999/ DATA cmatrx( 2, 6, 2, 2, 0, 5)/ 42525.00000000/ DATA cmatrx( 2, 6, 2, 2, 0, 6)/ 4185.00000000/ DATA cmatrx( 2, 6, 2, 2, 0, 7)/ 270.00000000/ DATA cmatrx( 2, 6, 2, 2, 0, 8)/ 9.00000000/ DATA cmatrx( 2, 6, 2, 2, 1, 0)/ 11226599.99999980/ DATA cmatrx( 2, 6, 2, 2, 1, 1)/ 11226599.99999980/ DATA cmatrx( 2, 6, 2, 2, 1, 2)/ 5273099.99999991/ DATA cmatrx( 2, 6, 2, 2, 1, 3)/ 1530899.99999996/ DATA cmatrx( 2, 6, 2, 2, 1, 4)/ 303344.99999999/ DATA cmatrx( 2, 6, 2, 2, 1, 5)/ 42525.00000000/ DATA cmatrx( 2, 6, 2, 2, 1, 6)/ 4185.00000000/ DATA cmatrx( 2, 6, 2, 2, 1, 7)/ 270.00000000/ DATA cmatrx( 2, 6, 2, 2, 1, 8)/ 9.00000000/ DATA cmatrx( 2, 6, 2, 2, 2, 0)/ 5273099.99999994/ DATA cmatrx( 2, 6, 2, 2, 2, 1)/ 5273099.99999991/ DATA cmatrx( 2, 6, 2, 2, 2, 2)/ 2470229.99999996/ DATA cmatrx( 2, 6, 2, 2, 2, 3)/ 712529.99999998/ DATA cmatrx( 2, 6, 2, 2, 2, 4)/ 139455.00000000/ DATA cmatrx( 2, 6, 2, 2, 2, 5)/ 19125.00000000/ DATA cmatrx( 2, 6, 2, 2, 2, 6)/ 1809.00000000/ DATA cmatrx( 2, 6, 2, 2, 2, 7)/ 108.00000000/ DATA cmatrx( 2, 6, 2, 2, 2, 8)/ 3.00000000/ DATA cmatrx( 2, 6, 2, 2, 3, 0)/ 1530899.99999996/ DATA cmatrx( 2, 6, 2, 2, 3, 1)/ 1530899.99999996/ DATA cmatrx( 2, 6, 2, 2, 3, 2)/ 712529.99999998/ DATA cmatrx( 2, 6, 2, 2, 3, 3)/ 202229.99999999/ DATA cmatrx( 2, 6, 2, 2, 3, 4)/ 38340.00000000/ DATA cmatrx( 2, 6, 2, 2, 3, 5)/ 4950.00000000/ DATA cmatrx( 2, 6, 2, 2, 3, 6)/ 414.00000000/ DATA cmatrx( 2, 6, 2, 2, 3, 7)/ 18.00000000/ DATA cmatrx( 2, 6, 2, 2, 3, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 0)/ 303344.99999999/ DATA cmatrx( 2, 6, 2, 2, 4, 1)/ 303344.99999999/ DATA cmatrx( 2, 6, 2, 2, 4, 2)/ 139455.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 3)/ 38340.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 4)/ 6804.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 5)/ 765.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 6)/ 45.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 4, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 0)/ 42525.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 1)/ 42525.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 2)/ 19125.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 3)/ 4950.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 4)/ 765.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 5)/ 60.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 5, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 0)/ 4185.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 1)/ 4185.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 2)/ 1809.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 3)/ 414.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 4)/ 45.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 6, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 0)/ 270.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 1)/ 270.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 2)/ 108.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 3)/ 18.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 7, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 0)/ 9.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 1)/ 9.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 2)/ 3.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 8, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 0)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 1)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 2)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2, 9, 8)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 0)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 1)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 2)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 3)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 4)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 5)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 6)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 7)/ 0.00000000/ DATA cmatrx( 2, 6, 2, 2,10, 8)/ 0.00000000/ END BLOCK DATA set2 implicit none integer i double precision fact(0:12) double precision vsip(9,2) common /factorial/ fact common /coulom/ vsip data fact/1.0,1.0,2.0,6.0,24.0,120.0,720.0,5040.0,40320.0, * 362880.0,3628800.0,39916800.0,479001600.0/ data (vsip(1,i),i=1,2) /- 8.83, 0.00/ data (vsip(2,i),i=1,2) /-18.62,-8.33/ data (vsip(3,i),i=1,2) /-8.200,-9.10/ data (vsip(4,i),i=1,2) /-8.65 ,-9.35 / data (vsip(5,i),i=1,2) /-8.150,-9.150/ data (vsip(6,i),i=1,2) /-8.650,-9.450/ data (vsip(7,i),i=1,2) /-8.05,-9.25/ data (vsip(8,i),i=1,2) /-8.650,-9.650/ data (vsip(9,i),i=1,2) /-10.620,-5.986/ end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between C and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine c_c_hd (hamil,dhamil) c implicit none character*5 tc double precision hamil(6,6),dhamil(6,6,3),t,dt(3) double precision sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss double precision sps0, spsna,spsnb, spsnc,sps,dsps double precision pss0, pssna,pssnb, pssnc,pss,dpss double precision pps0, ppsna,ppsnb, ppsnc,pps,dpps double precision ppp0, pppna,pppnb, pppnc,ppp,dppp c c Hopping parameters for carbon-hydrogen from Wang and Mak. c DATA r0 /1.312d0/ DATA rt /2.d0/ c s s sigma c DATA sss0 /-7.948d0/ DATA sss0 /-8.42256d0/ DATA sssna /1.29827d0/ DATA sssnb /1.d0/ DATA sssnc /5.d0/ c s p sigma c DATA sps0 /7.413d0/ DATA sps0 /8.08162d0/ DATA spsna /0.99055d0/ DATA spsnb /1.d0/ DATA spsnc /5.d0/ c p s sigma c DATA pss0 /-7.413d0/ DATA pss0 /-8.08162d0/ DATA pssna /0.99055d0/ DATA pssnb /1.d0/ DATA pssnc /5.d0/ c p p sigma c DATA pps0 /6.224d0/ DATA pps0 /7.75792d0/ DATA ppsna / 1.01545d0/ DATA ppsnb /1.d0/ DATA ppsnc /5.d0/ c p p pi c DATA ppp0 /-2.980d0/ DATA ppp0 /-3.67510d0/ DATA pppna / 1.8246d0/ DATA pppnb /1.d0/ DATA pppnc /5.d0/ c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c call wangma(sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss) call wangma(sps0,r0,spsna,spsnb,rt,spsnc,sps,dsps) call wangma(pss0,r0,pssna,pssnb,rt,pssnc,pss,dpss) call wangma(pps0,r0,ppsna,ppsnb,rt,ppsnc,pps,dpps) call wangma(ppp0,r0,pppna,pppnb,rt,pppnc,ppp,dppp) c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxyz('x',sps,dsps,t,dt) !s-px hamil(1,2)=t dhamil(1,2,1)=dt(1) dhamil(1,2,2)=dt(2) dhamil(1,2,3)=dt(3) call sxyz('y',sps,dsps,t,dt) !s-py hamil(1,3)=t dhamil(1,3,1)=dt(1) dhamil(1,3,2)=dt(2) dhamil(1,3,3)=dt(3) call sxyz('z',sps,dsps,t,dt) !s-pz hamil(1,4)=t dhamil(1,4,1)=dt(1) dhamil(1,4,2)=dt(2) dhamil(1,4,3)=dt(3) call sxyz('x',pss,dpss,t,dt) !px-s hamil(2,1)=t dhamil(2,1,1)=dt(1) dhamil(2,1,2)=dt(2) dhamil(2,1,3)=dt(3) call xx('x',pps,dpps,ppp,dppp,t,dt) !px-px hamil(2,2)=t dhamil(2,2,1)=dt(1) dhamil(2,2,2)=dt(2) dhamil(2,2,3)=dt(3) call xy('xy',pps,dpps,ppp,dppp,t,dt) !px-py hamil(2,3)=t dhamil(2,3,1)=dt(1) dhamil(2,3,2)=dt(2) dhamil(2,3,3)=dt(3) call xy('xz',pps,dpps,ppp,dppp,t,dt) !px-pz hamil(2,4)=t dhamil(2,4,1)=dt(1) dhamil(2,4,2)=dt(2) dhamil(2,4,3)=dt(3) call sxyz('y',pss,dpss,t,dt) !py-s hamil(3,1)=t dhamil(3,1,1)=dt(1) dhamil(3,1,2)=dt(2) dhamil(3,1,3)=dt(3) call xy('xy',pps,dpps,ppp,dppp,t,dt) !py-px hamil(3,2)=t dhamil(3,2,1)=dt(1) dhamil(3,2,2)=dt(2) dhamil(3,2,3)=dt(3) call xx('y',pps,dpps,ppp,dppp,t,dt) !py-py hamil(3,3)=t dhamil(3,3,1)=dt(1) dhamil(3,3,2)=dt(2) dhamil(3,3,3)=dt(3) call xy('yz',pps,dpps,ppp,dppp,t,dt) !py-pz hamil(3,4)=t dhamil(3,4,1)=dt(1) dhamil(3,4,2)=dt(2) dhamil(3,4,3)=dt(3) call sxyz('z',pss,dpss,t,dt) !pz-s hamil(4,1)=t dhamil(4,1,1)=dt(1) dhamil(4,1,2)=dt(2) dhamil(4,1,3)=dt(3) call xy('xz',pps,dpps,ppp,dppp,t,dt) !pz-px hamil(4,2)=t dhamil(4,2,1)=dt(1) dhamil(4,2,2)=dt(2) dhamil(4,2,3)=dt(3) call xy('yz',pps,dpps,ppp,dppp,t,dt) !pz-py hamil(4,3)=t dhamil(4,3,1)=dt(1) dhamil(4,3,2)=dt(2) dhamil(4,3,3)=dt(3) call xx('z',pps,dpps,ppp,dppp,t,dt) !pz-pz hamil(4,4)=t dhamil(4,4,1)=dt(1) dhamil(4,4,2)=dt(2) dhamil(4,4,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between C and C. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine c_c_rp (repul,drepul) c implicit none double precision repul,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision ecore,r0,ma,mb,rc,mc,t,dt c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for carbon-carbon c DATA r0/1.312d0/ DATA rc/1.9d0/ c DATA ecore/20.356d0/ DATA ecore/22.68939d0/ DATA ma/2.72405d0/ DATA mb/1.d0/ DATA mc/7.d0/ c call wangma(ecore,r0,ma,mb,rc,mc,t,dt) repul=t drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between C and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine c_h_hd (hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3) double precision sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss double precision pss0, pssna,pssnb, pssnc,pss,dpss c c Hopping parameters for carbon-hydrogen from Wang ang Mak. c DATA r0 /1.09d0/ DATA rt /2.d0/ c s s sigma c DATA sss0 /-6.921d0/ DATA sss0 /-6.9986d0/ c DATA sssna /1.9000/ c DATA sssnb /1.9000/ DATA sssna /1.9700/ DATA sssnb /1.9700/ DATA sssnc /9.000/ c p s sigma c DATA pss0 /-5.594/ DATA pss0 /-7.39d0/ DATA pssna /1.6030/ DATA pssnb /1.6030/ DATA pssnc /9.000/ c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c call wangma(sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss) call wangma(pss0,r0,pssna,pssnb,rt,pssnc,pss,dpss) c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxyz('x',pss,dpss,t,dt) !px-s hamil(2,1)=t dhamil(2,1,1)=dt(1) dhamil(2,1,2)=dt(2) dhamil(2,1,3)=dt(3) call sxyz('y',pss,dpss,t,dt) !py-s hamil(3,1)=t dhamil(3,1,1)=dt(1) dhamil(3,1,2)=dt(2) dhamil(3,1,3)=dt(3) call sxyz('z',pss,dpss,t,dt) !pz-s hamil(4,1)=t dhamil(4,1,1)=dt(1) dhamil(4,1,2)=dt(2) dhamil(4,1,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between C and Ni. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine c_trhd (ip,hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,jp,i integer sN(6),dN(6) double precision szetapm(6),pzetapm(6),szeta(6) double precision sss,dsss,sds,dsds,pss,dpss,pds,dpds,pdp,dpdp double precision coef1(6),coef2(6),dzeta1(6),dzeta2(6) double precision r,k(6),r0(6),mu0(6) double precision dkllp,kllp,x,param(20) double precision tmp1,tmp2,tmp3,tmp4,temp,intgr,dintgr common /coulom/ vsip common /distan/ r c c STO parameters for carbon element c DATA (szetapm(i),i=1,6)/1.56068,1.13260,1.59663,1.52369, & 1.57727,1.25328/ DATA (pzetapm(i),i=1,6)/1.56068,1.13260,1.59663,1.52369, & 1.57727,1.25328/ c c STO parameters for transition element c DATA (sN(i),i=1,6) /4,4,5,5,6,6/ DATA (dN(i),i=1,6) /3,3,4,4,5,5/ DATA (szeta(i),i=1,6) /1.46952,2.14462,1.75195,1.81756, & 2.04336,2.53186/ DATA (coef1(i),i=1,6) /0.58579,0.59552,0.54226,0.56019, & 0.65678,0.64695/ DATA (coef2(i),i=1,6) /0.64856,0.57655,0.65649,0.55617, & 0.57165,0.53788/ DATA (dzeta1(i),i=1,6) /5.39452,5.89462,5.54495 ,4.90056, & 5.50236,5.89462/ DATA (dzeta2(i),i=1,6) /1.64452,2.24462,2.17495,2.49556, & 2.18536,2.24462/ c c Wolfberg-Holmholz constants c DATA ( k(i),i=1,6) /0.26441,0.18125,0.29889,0.20342, & 0.34261,0.30277/ DATA ( r0(i),i=1,6) /1.9928 ,1.2870 ,2.9265,1.5743, & 2.0176 ,2.9275/ DATA (mu0(i),i=1,6) /0.01756,1.27014,0.04703,1.37253, & 0.01994,0.67298/ c jp=ip-2 c temp=k(jp)*(r/r0(jp))**mu0(jp) kllp=k(jp)+temp dkllp=mu0(jp)*temp/r c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c Actually, the final result is the product of overlap integral and constant c K (distance dependent). c c s s sigma bonding overlap integral in z-axis c call ovlcon(2,0,szetapm(jp),sN(jp),0,0,szeta(jp),intgr,dintgr) dsss=dintgr*kllp+intgr*dkllp sss= intgr*kllp c c p s sigma bonding overlap integral in z-axis c call ovlcon(2,1,pzetapm(jp),sN(jp),0,0,szeta(jp),intgr,dintgr) dpss=dintgr*kllp+intgr*dkllp pss=intgr*kllp c c s d sigma bonding overlap integral in z-axis c call ovlcon(2,0,szetapm(jp),dN(jp),2,0,dzeta1(jp),intgr,dintgr) sds= intgr*coef1(jp) dsds=dintgr*coef1(jp) call ovlcon(2,0,szetapm(jp),dN(jp),2,0,dzeta2(jp),intgr,dintgr) sds= intgr*coef2(jp)+ sds dsds=dintgr*coef2(jp)+dsds c dsds=dsds*kllp+sds*dkllp sds= sds*kllp c c p d sigma bonding overlap integral in z-axis c call ovlcon(2,1,pzetapm(jp),dN(jp),2,0,dzeta1(jp),intgr,dintgr) pds= intgr*coef1(jp) dpds=dintgr*coef1(jp) call ovlcon(2,1,pzetapm(jp),dN(jp),2,0,dzeta2(jp),intgr,dintgr) pds= intgr*coef2(jp)+ pds dpds=dintgr*coef2(jp)+dpds c dpds=dpds*kllp+pds*dkllp pds= pds*kllp c c p d pi bonding overlap integral in z-axis c call ovlcon(2,1,pzetapm(jp),dN(jp),2,1,dzeta1(jp),intgr,dintgr) pdp= intgr*coef1(jp) dpdp=dintgr*coef1(jp) call ovlcon(2,1,pzetapm(jp),dN(jp),2,1,dzeta2(jp),intgr,dintgr) pdp= intgr*coef2(jp)+ pdp dpdp=dintgr*coef2(jp)+dpdp c dpdp=dpdp*kllp+pdp*dkllp pdp= pdp*kllp c c Multiply kmn with (Hm(Ni)+Hn(C))/2 to make a Wolfsberg-Helmholtz relation. c tmp1=(vsip(2,1)+vsip(ip,1))/2.0 tmp2=(vsip(2,1)+vsip(ip,2))/2.0 tmp3=(vsip(2,2)+vsip(ip,1))/2.0 tmp4=(vsip(2,2)+vsip(ip,2))/2.0 c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t*tmp1 dhamil(1,1,1)=dt(1)*tmp1 dhamil(1,1,2)=dt(2)*tmp1 dhamil(1,1,3)=dt(3)*tmp1 call sxy('xy',sds,dsds,t,dt) !s-dxy hamil(1,2)=t*tmp2 dhamil(1,2,1)=dt(1)*tmp2 dhamil(1,2,2)=dt(2)*tmp2 dhamil(1,2,3)=dt(3)*tmp2 call sxy('yz',sds,dsds,t,dt) !s-dyz hamil(1,3)=t*tmp2 dhamil(1,3,1)=dt(1)*tmp2 dhamil(1,3,2)=dt(2)*tmp2 dhamil(1,3,3)=dt(3)*tmp2 call sxy('zx',sds,dsds,t,dt) !s-dzx hamil(1,4)=t*tmp2 dhamil(1,4,1)=dt(1)*tmp2 dhamil(1,4,2)=dt(2)*tmp2 dhamil(1,4,3)=dt(3)*tmp2 call sxxyy(sds,dsds,t,dt) !s-dx2_y2 hamil(1,5)=t*tmp2 dhamil(1,5,1)=dt(1)*tmp2 dhamil(1,5,2)=dt(2)*tmp2 dhamil(1,5,3)=dt(3)*tmp2 call szz(sds,dsds,t,dt) !s-dz2 hamil(1,6)=t*tmp2 dhamil(1,6,1)=dt(1)*tmp2 dhamil(1,6,2)=dt(2)*tmp2 dhamil(1,6,3)=dt(3)*tmp2 call sxyz('x',pss,dpss,t,dt) !px-s hamil(2,1)=t*tmp3 dhamil(2,1,1)=dt(1)*tmp3 dhamil(2,1,2)=dt(2)*tmp3 dhamil(2,1,3)=dt(3)*tmp3 call xxy('xy',pds,dpds,pdp,dpdp,t,dt) !px-dxy hamil(2,2)=t*tmp4 dhamil(2,2,1)=dt(1)*tmp4 dhamil(2,2,2)=dt(2)*tmp4 dhamil(2,2,3)=dt(3)*tmp4 call xyz(pds,dpds,pdp,dpdp,t,dt) !px-dyz hamil(2,3)=t*tmp4 dhamil(2,3,1)=dt(1)*tmp4 dhamil(2,3,2)=dt(2)*tmp4 dhamil(2,3,3)=dt(3)*tmp4 call xxy('xz',pds,dpds,pdp,dpdp,t,dt) !px-dzx hamil(2,4)=t*tmp4 dhamil(2,4,1)=dt(1)*tmp4 dhamil(2,4,2)=dt(2)*tmp4 dhamil(2,4,3)=dt(3)*tmp4 call xxxyy(pds,dpds,pdp,dpdp,t,dt) !px-dx2_y2 hamil(2,5)=t*tmp4 dhamil(2,5,1)=dt(1)*tmp4 dhamil(2,5,2)=dt(2)*tmp4 dhamil(2,5,3)=dt(3)*tmp4 call xzz('x',pds,dpds,pdp,dpdp,t,dt) !px-dz2 hamil(2,6)=t*tmp4 dhamil(2,6,1)=dt(1)*tmp4 dhamil(2,6,2)=dt(2)*tmp4 dhamil(2,6,3)=dt(3)*tmp4 call sxyz('y',pss,dpss,t,dt) !py-s hamil(3,1)=t*tmp3 dhamil(3,1,1)=dt(1)*tmp3 dhamil(3,1,2)=dt(2)*tmp3 dhamil(3,1,3)=dt(3)*tmp3 call xxy('yx',pds,dpds,pdp,dpdp,t,dt) !py-dxy hamil(3,2)=t*tmp4 dhamil(3,2,1)=dt(1)*tmp4 dhamil(3,2,2)=dt(2)*tmp4 dhamil(3,2,3)=dt(3)*tmp4 call xxy('yz',pds,dpds,pdp,dpdp,t,dt) !py-dyz hamil(3,3)=t*tmp4 dhamil(3,3,1)=dt(1)*tmp4 dhamil(3,3,2)=dt(2)*tmp4 dhamil(3,3,3)=dt(3)*tmp4 call xyz(pds,dpds,pdp,dpdp,t,dt) !py-dzx hamil(3,4)=t*tmp4 dhamil(3,4,1)=dt(1)*tmp4 dhamil(3,4,2)=dt(2)*tmp4 dhamil(3,4,3)=dt(3)*tmp4 call yxxyy(pds,dpds,pdp,dpdp,t,dt) !py-dx2_y2 hamil(3,5)=t*tmp4 dhamil(3,5,1)=dt(1)*tmp4 dhamil(3,5,2)=dt(2)*tmp4 dhamil(3,5,3)=dt(3)*tmp4 call xzz('y',pds,dpds,pdp,dpdp,t,dt) !py-dz2 hamil(3,6)=t*tmp4 dhamil(3,6,1)=dt(1)*tmp4 dhamil(3,6,2)=dt(2)*tmp4 dhamil(3,6,3)=dt(3)*tmp4 call sxyz('z',pss,dpss,t,dt) !pz-s hamil(4,1)=t*tmp3 dhamil(4,1,1)=dt(1)*tmp3 dhamil(4,1,2)=dt(2)*tmp3 dhamil(4,1,3)=dt(3)*tmp3 call xyz(pds,dpds,pdp,dpdp,t,dt) !pz-dxy hamil(4,2)=t*tmp4 dhamil(4,2,1)=dt(1)*tmp4 dhamil(4,2,2)=dt(2)*tmp4 dhamil(4,2,3)=dt(3)*tmp4 call xxy('zy',pds,dpds,pdp,dpdp,t,dt) !pz-dyz hamil(4,3)=t*tmp4 dhamil(4,3,1)=dt(1)*tmp4 dhamil(4,3,2)=dt(2)*tmp4 dhamil(4,3,3)=dt(3)*tmp4 call xxy('zx',pds,dpds,pdp,dpdp,t,dt) !pz-dzx hamil(4,4)=t*tmp4 dhamil(4,4,1)=dt(1)*tmp4 dhamil(4,4,2)=dt(2)*tmp4 dhamil(4,4,3)=dt(3)*tmp4 call zxxyy(pds,dpds,pdp,dpdp,t,dt) !pz-dx2_y2 hamil(4,5)=t*tmp4 dhamil(4,5,1)=dt(1)*tmp4 dhamil(4,5,2)=dt(2)*tmp4 dhamil(4,5,3)=dt(3)*tmp4 call zzz(pds,dpds,pdp,dpdp,t,dt) !pz-dz2 hamil(4,6)=t*tmp4 dhamil(4,6,1)=dt(1)*tmp4 dhamil(4,6,2)=dt(2)*tmp4 dhamil(4,6,3)=dt(3)*tmp4 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between C and H, or H and C. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine chhcrp (repul,drepul) c implicit none double precision repul,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision ecore,r0,ma,mb,rc,mc,t,dt c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for carbon-hydrogen c DATA rc/1.9d0/ DATA r0/1.09d0/ c DATA ecore/9.086d0/ DATA ecore/10.8647d0/ DATA ma/3.1d0/ DATA mb/3.1d0/ DATA mc/10.0d0/ call wangma(ecore,r0,ma,mb,rc,mc,t,dt) repul=t drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between Ni and C or C and Ni. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine ctrcrp (ip,repul,drepul) c implicit none integer i,ip,jp double precision repul,dt,drepul(3) double precision l,m,n,lladmm,llmimm,nn,r double precision alphap(6),betap(6),gammap(6) c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for transition metal-carbon c DATA (alphap(i),i=1,6) /1846.09,3760.37,2884.69,2145.03, & 2725.73,3413.9 / DATA (betap(i), i=1,6) /4.3979 ,5.4333 ,4.2078 ,4.3155 , & 4.5494,4.5461/ DATA (gammap(i),i=1,6) /0.28764,1.20464,0.20619,0.73337, & 1.07947 ,0.79440/ c jp=ip-2 c call grepfm (alphap(jp),gammap(jp),betap(jp),repul,dt) drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end C The program is coded for Equation (8) in reference: C H.W. Jones, Int. J. Quantum Chem. 18, 709 (1980). C The program basically can work for any combinations of the quantum numbers, C but the C matrix coefficientd provided in the data block preclude that kind C of job with the principal quantum number bigger than 4. subroutine dovlap(Nprime,Lprime,zetapm,N,L,M,zeta,S,dS) implicit none double precision autoang,autoev parameter (autoang=0.529177249d0) parameter (autoev = 27.2113961d0) integer Nprime, Lprime,N,L,M,ns,k,i,j,tmp !ns lower n double precision fact(0:12) double precision a,S,Keba,cmatrx(0:2,1:6,0:2,0:2,0:10,0:8) double precision zeta,zetapm,tmpa,tmpb,ratioz,azeta,azetap double precision expzet,expzpm,azeadd,azminu,Kbrati double precision dS,dtempa,dtempb,r common /factorial/ fact common /cmatrix/ cmatrx common /distan/ r ratioz=(zetapm/zeta)**(Nprime+0.50) a=r/autoang if (r.gt.10.0) then S=0.0 dS=0.0 return endif azetap=a*zetapm azeta=a*zeta expzet=dexp(-azeta) expzpm=dexp(-azetap) azeadd=azetap+azeta azminu=azetap-azeta Keba=2**(Nprime+N)*(-1)**M tmpa=(2*L+1)*(2*Lprime+1) tmp=L+M tmpa=tmpa*fact(tmp) tmp=Lprime-M tmpa=tmpa*fact(tmp) tmp=2*Nprime tmpa=tmpa/fact(tmp) tmp=2*N tmpa=tmpa/fact(tmp) tmp=Lprime+M tmpa=tmpa/fact(tmp) tmp=L-M tmpa=tmpa/fact(tmp) keba=Keba*dsqrt(tmpa) S=0.0 dS=0.0 do 1 i=0,(N+L+Lprime) do 2 j=0,(N+Lprime) ns=Nprime-Lprime+j tmpa=0.0 dtempa=0.0 do 3 k=0,ns tmpb=(-1)**j/azminu**(k+1) tmpb=(-1)**i/azeadd**(k+1)-tmpb tmp=ns-k tmpb=tmpb/fact(tmp) C Prepare to compute the first derivative dtempb=-(k+1)*tmpb/a tmpa=tmpa+tmpb dtempa=dtempa+dtempb 3 continue tmpa=tmpa*expzpm dtempa=dtempa*expzpm-zetapm*tmpa C tmpb=1.0/azeadd**(ns+1) tmpb=(-1)**j/azminu**(ns+1)-tmpb dtempb=-(ns+1)*tmpb/a tmpb=tmpb*expzet tmpa=tmpa+tmpb dtempb=dtempb*expzet-zeta*tmpb dtempa=dtempa+dtempb tmp=Nprime-2*Lprime-L+i+j tmpb=fact(ns)*cmatrx(Lprime,N,L,M,i,j)*azeta**tmp dtempb=tmp*tmpb/a S=S+tmpa*tmpb dS=dS+tmpa*dtempb+dtempa*tmpb 2 continue 1 continue Kbrati=Keba*ratioz S=S*Keba*ratioz*(-1)**M dS=dS*Keba*ratioz*(-1)**M c c Convert from bohr -1 to A -1 c dS=dS/autoang c if (M.eq.2) then c endif return end c c Arrange all the valence electrons to the necessary molecular orbitals c so that the potential energy of the system is minimized. c subroutine filloc(ndim,nElect,eva,etb,occ,natom) c implicit none c integer ndim,nElect,i,j,nbottom,ntop,k,natom double precision eva(natom*6),u,etb,tmp,upenalty integer occ(natom*6) c c nElect --- number of valence electrons in the system. c ndim --- dimension of the Hamiltonian matrix. c c AJ Penalty energy c u=0.64d0 ! used in Tiqing's parameterizations for H, C, and transition metals c u=0.07d0 ! used by Grazyna's parameteritaztions for Al c u = 0.d0 ! used in newer Al and Al&H parameterizations by Jasper common /penalty/ upenalty u = upenalty c c Initialize occupation number set c do 10 i=1,ndim occ(i)=0 10 continue c if (nElect .gt. 2*ndim) stop "There is not enough MOs" c c Arrange electrons simply from lowest orbitals to highest orbitals c nbottom=nElect/2 if (nElect .eq. 1) then occ(1)=1 etb=eva(1) return else do 20 i=1, nElect/2 occ(i)=2 20 continue if (2*(nElect/2) .ne. nElect) then occ(i)=1 ntop=nbottom+2 else ntop=nbottom+1 endif endif c c Rearrange the occupation according to penalty energy to obtain a set of c occupancy to give minimum energy. c At first, the orbitals are occupied from lowest to higher orbital with two c electrons if there are enough electrons, which is called the starting point. c The rearrangement of the the molecular orbitals begins here. The highest c doubly occupied orbital is called nbottom, and the lowest unoccupied MO is c called ntop. If the energy difference between ntop and nbottom is smaller c than the penalty energy (u or 0.80 eV in this case), the electron from c nbottom jump to ntop. Otherwise, the rearrangement will stop. c if (nbottom .eq. 0) goto 102 if (ntop .gt. ndim) goto 102 c 101 if (eva(nbottom)+u .gt. eva(ntop)) then c c If the energy of the top orbital is higher by u than that of the bottom c orbital, the bottom becomes top and the number of the bottom orbital is c decreased by 1. c occ(ntop)=1 ntop=ntop+1 occ(nbottom)=1 nbottom=nbottom-1 c if (ntop .gt. ndim) goto 102 if (nbottom .eq. 0) goto 102 c goto 101 c endif c c Calculate the energy of resulting structure. c 102 continue etb=0.0 do k=1,ndim if (occ(k).eq.2) then etb=etb+u+eva(k)*2 else etb=etb+eva(k)*occ(k) endif enddo c return end subroutine genrhd(i,j,hamil,dhamil) implicit none integer i,j double precision hamil(6,6),dhamil(6,6,3) c c Hydrogen -- other elements. c if (i.eq.1) then if (j.eq.1) then call h_h_hd(hamil,dhamil) else if (j.eq.2) then call h_c_hd(hamil,dhamil) else if (j.eq.9) then call h_al_hd(hamil,dhamil) else call h_trhd(j,hamil,dhamil) endif c c Carbon -- other elements. c else if (i.eq.2) then if (j.eq.1) then call c_h_hd(hamil,dhamil) else if (j.eq.2) then call c_c_hd(hamil,dhamil) else if (j.eq.9) then write(6,*)"Cant do Al and C together!" stop else call c_trhd(j,hamil,dhamil) endif c c Aluminum -- other elements. c else if (i.eq.9) then if (j.eq.9) then call al_al_hd(hamil,dhamil) else if (j.eq.1) then call al_h_hd(hamil,dhamil) else stop "The parameters for the two elements are unavailable." endif c c Ni, Cu, Pd, Ag, Pt, and Au --- C, H, and itself. c else if (j.eq.1) then call trh_hd(i,hamil,dhamil) else if (j.eq.2) then call trc_hd(i,hamil,dhamil) else if (i.eq.j) then call trtrhd(i,hamil,dhamil) else stop "The parameters for the two elements are unavailable." endif endif endif return end subroutine genrrp(i,j,repul,drepul) implicit none integer i,j double precision repul,drepul(3) c c Repulsion: Hydrogen --- other elements. c if (i.eq.1) then if (j.eq.1) then call h_h_rp(repul,drepul) else if (j.eq.2) then call chhcrp(repul,drepul) else if (j.eq.9) then call h_al_rp(repul,drepul) else call htrhrp(j,repul,drepul) endif c c Repulsion: Carbon --- other elements. c else if (i.eq.2) then if (j.eq.1) then call chhcrp(repul,drepul) else if (j.eq.2) then call c_c_rp(repul,drepul) else if (j.eq.9) then write(6,*)"Cant do Al and C" stop else call ctrcrp(j,repul,drepul) endif c c c Repulsion: Aluminum --- other elements. c else if (i.eq.9) then if (j.eq.9) then call al_al_rp(repul,drepul) else if (j.eq.1) then call h_al_rp(repul,drepul) else stop "The parameters for the two elements are unavailable." endif c c Repulsion: Ni, Cu, Pd, Ag, Pt, and Au --- C, H, and itself. c else if (j.eq.1) then call htrhrp(i,repul,drepul) else if (j.eq.2) then call ctrcrp(i,repul,drepul) else if (i.eq.j) then call trtrrp(i,repul,drepul) else stop "The parameters for the two elements are unavailable." endif endif endif return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c The following function is called by tr_c, tr_h, and tr-tr. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine grepfm (alpha,gamma,beta,t,dt) c implicit none double precision alpha,gamma,beta,t,dt,r,tempa common /distan/ r tempa=alpha*exp(-beta*r) t=(1.0/r+gamma)*tempa dt=-tempa/r/r-beta*t return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between H and Al. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_al_hd (hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,i double precision zetas,zetap,zetasp double precision sss,dsss,sps,dsps,pps,dpps,ppp,dppp,pss,dpss double precision r,kwh double precision x,kss,ksp,kpp double precision tmp1,tmp2,tmp3,tmp4,temp,intgr,dintgr double precision szetapm common /coulom/ vsip common /distan/ r c c STP parameters for H c DATA szetapm /1.2/ c c STO parameters for Al c DATA zetas/1.3724/ ! Al s exponent in overlap parameter in au DATA zetap/1.3552/ ! Al p exponent in overlap parameter in au zetasp = (zetas+zetap)/2.d0 c c Wolfberg-Holmholz constant for Al&H c DATA kwh /0.39280/ c c Wolfsberg-Helmholtz relation for Al(3s)/Al(3p) and H(1s) VSIPs. c tmp1=(vsip(9,1)+vsip(1,1))/2.0 tmp2=(vsip(9,2)+vsip(1,1))/2.0 kss = kwh*tmp1 ksp = kwh*tmp2 c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c s s sigma bonding overlap integral in z-axis call ovlcon(1,0,szetapm,3,0,0,zetas,intgr,dintgr) dsss=dintgr*kss sss= intgr*kss c s p sigma bonding overlap integral in z-axis call ovlcon(1,0,szetapm,3,1,0,zetasp,intgr,dintgr) dsps=dintgr*ksp sps= intgr*ksp c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxyz('x',sps,dsps,t,dt) !s-px hamil(1,2)=t dhamil(1,2,1)=dt(1) dhamil(1,2,2)=dt(2) dhamil(1,2,3)=dt(3) call sxyz('y',sps,dsps,t,dt) !s-py hamil(1,3)=t dhamil(1,3,1)=dt(1) dhamil(1,3,2)=dt(2) dhamil(1,3,3)=dt(3) call sxyz('z',sps,dsps,t,dt) !s-pz hamil(1,4)=t dhamil(1,4,1)=dt(1) dhamil(1,4,2)=dt(2) dhamil(1,4,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between Al and Al. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_al_rp (repul,drepul) c implicit none double precision repul,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision aa,bb,mu,r,dt c common /lmn/ l,m,n,lladmm,llmimm,nn common /distan/ r c c Repulsive parameters for carbon-carbon c DATA aa/1142.d0/ DATA bb/2.921d0/ DATA mu/0.02936d0/ repul=aa/(r**mu)*dexp(-bb*r) dt=-bb*aa/(r**mu)*dexp(-bb*r)+aa/(r**(mu-1.d0))*dexp(-bb*r)*(-mu) drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between C and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_c_hd (hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3) double precision sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss double precision sps0, spsna,spsnb, spsnc,sps,dsps c c Hopping parameters for hydrogen-carbon from Wang and Mak. c DATA r0 /1.09d0/ DATA rt /2.d0/ c s s sigma c DATA sss0 /-6.921d0/ DATA sss0 /-6.9986d0/ c DATA sssna /1.9000/ c DATA sssnb /1.9000/ DATA sssna /1.970/ DATA sssnb /1.970/ DATA sssnc /9.000/ c s p sigma c DATA sps0 /5.594d0/ DATA sps0 /7.39d0/ DATA spsna /1.603d0/ DATA spsnb /1.603d0/ DATA spsnc /9.0/ c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c call wangma(sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss) call wangma(sps0,r0,spsna,spsnb,rt,spsnc,sps,dsps) c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxyz('x',sps,dsps,t,dt) !s-px hamil(1,2)=t dhamil(1,2,1)=dt(1) dhamil(1,2,2)=dt(2) dhamil(1,2,3)=dt(3) call sxyz('y',sps,dsps,t,dt) !s-py hamil(1,3)=t dhamil(1,3,1)=dt(1) dhamil(1,3,2)=dt(2) dhamil(1,3,3)=dt(3) call sxyz('z',sps,dsps,t,dt) !s-pz hamil(1,4)=t dhamil(1,4,1)=dt(1) dhamil(1,4,2)=dt(2) dhamil(1,4,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between H and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_h_hd (hamil,dhamil) c implicit none integer j double precision hamil(6,6),dhamil(6,6,3),t,dt(3) double precision sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss c c Hopping parameters for hydrogen-hydrogen c DATA r0 /0.7414d0/ DATA rt /4.176d0/ DATA sss0 /-4.842d0/ DATA sssna /2.049D0/ DATA sssnb /1.762D0/ DATA sssnc /5.609d0/ c call wangma(sss0,r0,sssna,sssnb,rt,sssnc,sss,dsss) c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hamil(1,1)=0.d0 do j=1,3 dhamil(1,1,j)=0.d0 enddo return call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between H and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_h_rp (repul,drepul) c implicit none double precision repul,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision ecore,r0,ma,mb,rc,mc,t,dt c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for hydrogen-hydrogen c DATA r0/0.7414d0/ DATA rc/1.162d0/ DATA ecore/4.279D0/ DATA ma/2.436/ DATA mb/3.309/ DATA mc/3.653/ c call wangma(ecore,r0,ma,mb,rc,mc,t,dt) repul=t drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n repul = 0.d0 drepul(1)=0.d0 drepul(2)=0.d0 drepul(3)=0.d0 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between H and Ni. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine h_trhd (ip,hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,jp,i,j integer sN(6),dN(6) double precision szetapm(6),szeta(6) double precision sss,dsss,sds,dsds double precision kss(6),ksd(6) double precision tmp1,tmp2,intgr,dintgr double precision coef1(6),coef2(6),dzeta1(6),dzeta2(6) common /coulom/ vsip c c STO parameters for hydrogen element c DATA (szetapm(i),i=1,6) /1.22576,1.26397,1.21011,1.23966, & 1.25792,1.12836/ c c STO parameters for transition elements c DATA (sN(i),i=1,6) /4,4,5,5,6,6/ DATA (dN(i),i=1,6) /3,3,4,4,5,5/ DATA (szeta(i),i=1,6) /1.76329,1.81529,2.03423,1.74711, & 2.36819,2.12506/ DATA (coef1(i),i=1,6) /0.57107,0.61029,0.53160,0.56239, & 0.64119,0.66519/ DATA (coef2(i),i=1,6) /0.63227,0.59085,0.64359,0.55836, & 0.55808,0.55304/ DATA (dzeta1(i),i=1,6) /5.68829,5.56529,5.82723,4.83011, & 5.82719,5.68606/ DATA (dzeta2(i),i=1,6) /1.93829,1.91529,2.45723,2.42511, & 2.51109,2.31706/ c c Wolfberg-Holmholz constants c DATA (kss(i),i=1,6) /0.75730 ,0.80843,0.67048,0.57090, & 0.91655 ,0.61968/ DATA (ksd(i),i=1,6) /0.18030 ,0.02514,0.03081,0.05065, & 0.31296 ,0.003524/ c jp=ip-2 c AJ: jp = 1-6 for Ni, Cu, Pd, Ag, Pt, Au? c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c s s sigma bonding overlap integral in z-axis c call ovlcon(1,0,szetapm(jp),sN(jp),0,0,szeta(jp),intgr,dintgr) sss=intgr dsss=dintgr c s d sigma bonding overlap integral in z-axis c call ovlcon(1,0,szetapm(jp),dN(jp),2,0,dzeta1(jp),intgr,dintgr) sds= intgr*coef1(jp) dsds=dintgr*coef1(jp) call ovlcon(1,0,szetapm(jp),dN(jp),2,0,dzeta2(jp),intgr,dintgr) sds= intgr*coef2(jp)+ sds dsds=dintgr*coef2(jp)+dsds c c Multiply kmn with (Hm(Ni)+Hn(H))/2 to make a Wolfsberg-Helmholtz relation. c tmp1=(vsip(ip,1)+vsip(1,1))*kss(jp)/2.0 tmp2=(vsip(ip,2)+vsip(1,1))*ksd(jp)/2.0 c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t*tmp1 dhamil(1,1,1)=dt(1)*tmp1 dhamil(1,1,2)=dt(2)*tmp1 dhamil(1,1,3)=dt(3)*tmp1 call sxy('xy',sds,dsds,t,dt) !s-dxy hamil(1,2)=t*tmp2 dhamil(1,2,1)=dt(1)*tmp2 dhamil(1,2,2)=dt(2)*tmp2 dhamil(1,2,3)=dt(3)*tmp2 call sxy('yz',sds,dsds,t,dt) !s-dyz hamil(1,3)=t*tmp2 dhamil(1,3,1)=dt(1)*tmp2 dhamil(1,3,2)=dt(2)*tmp2 dhamil(1,3,3)=dt(3)*tmp2 call sxy('zx',sds,dsds,t,dt) !s-dzx hamil(1,4)=t*tmp2 dhamil(1,4,1)=dt(1)*tmp2 dhamil(1,4,2)=dt(2)*tmp2 dhamil(1,4,3)=dt(3)*tmp2 call sxxyy(sds,dsds,t,dt) !s-dx2_y2 hamil(1,5)=t*tmp2 dhamil(1,5,1)=dt(1)*tmp2 dhamil(1,5,2)=dt(2)*tmp2 dhamil(1,5,3)=dt(3)*tmp2 call szz(sds,dsds,t,dt) !s-dz2 hamil(1,6)=t*tmp2 dhamil(1,6,1)=dt(1)*tmp2 dhamil(1,6,2)=dt(2)*tmp2 dhamil(1,6,3)=dt(3)*tmp2 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between Ni and H or H and Ni. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine htrhrp (ip,repul,drepul) c implicit none integer i,ip,jp double precision repul,dt,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision alpha(6),gamma(6),beta(6) c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for nickel-hydrogen c DATA (alpha(i),i=1,6) /161.153,283.417,300.257,570.769, & 255.462,514.39/ DATA (gamma(i),i=1,6) /0.26570,0.11325,0.18122,1.02695, & 0.30071,0.50950/ DATA (beta(i), i=1,6) /3.3225 ,3.6555 ,3.5970,4.5567, & 3.3099 ,4.3302/ c jp=ip-2 c call grepfm (alpha(jp),gamma(jp),beta(jp),repul,dt) drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This formula is taken from: c N.N. Lathiotakis, A.N. Andriotis, M. Menon, and J. Connolly, J. Chem. c Phys. 104, 992-1003 (1996). c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine lathio (eta,rd,d,tau,alpha,V,dV) c implicit none double precision eta,rd,d,tau,alpha,V,dV,r common /distan/ r V=eta*7.62d0*rd**tau/d**(tau+2.0)*exp(-alpha*(r-d)) dV=-alpha*V return end c This fragment calculate directional cosines between atom i and atom j in c the Hamiltonian matrix. subroutine lmndlm(i,j,ratom,natom) implicit none integer i,j,natom double precision ratom(3*natom) double precision dx,dy,dz,r double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz common /distan/ r dx=ratom(3*(i-1)+1)-ratom(3*(j-1)+1) dy=ratom(3*(i-1)+2)-ratom(3*(j-1)+2) dz=ratom(3*(i-1)+3)-ratom(3*(j-1)+3) r=dsqrt(dx*dx+dy*dy+dz*dz) l=dx/r m=dy/r n=dz/r lladmm=l*l+m*m llmimm=l*l-m*m nn=n*n dlx=(1.0-l*l)/r dly=-l*m/r dlz=-l*n/r dmx=dly dmy=(1.0-m*m)/r dmz=-m*n/r dnx=dlz dny=dmz dnz=(1.0-n*n)/r return end C The program is coded for Equation (8) in reference: C H.W. Jones, Int. J. Quantum Chem. 19, 567 (1981). C The program basically can work for any combinations of the quantum numbers, C but the C matrix coefficients provided in the data block preclude that kind C of job with the principal quantum number bigger than 4. C For the same zeta. subroutine ovlapd(CN,CL,zeta,n,l,M,S,dS) implicit none double precision autoang,autoev parameter (autoang=0.529177249d0) parameter (autoev = 27.2113961d0) integer CN,CL,n,l,M,i,j,t,u,v,k,w,tmp double precision fact(0:12) double precision zeta,S,dS,r,a,p,Keba double precision cmatrx(0:2,1:6,0:2,0:2,0:10,0:8) double precision tmpa,tmpb,tmpc,tmp1,tmp2,tmp3 double precision AJtmp(0:10) common /factorial/ fact common /cmatrix/ cmatrx common /distan/ r c convert a to au, zeta is in au, p is therefore unitless a=r/autoang p=zeta*a if (r.gt.10.0) then S=0.0 dS=0.0 return endif Keba=2**(CN+n)*(-1)**M tmpa=(2*CL+1)*(2*l+1) tmp=l+M tmpa=tmpa*fact(tmp) tmp=CL-M tmpa=tmpa*fact(tmp) tmp=2*CN tmpa=tmpa/fact(tmp) tmp=2*n tmpa=tmpa/fact(tmp) tmp=CL+M tmpa=tmpa/fact(tmp) tmp=l-M tmpa=tmpa/fact(tmp) Keba=Keba*sqrt(tmpa) c print *,"keba",keba S=0.0 dS=0.0 c AJ do i=0,10 AJtmp(i) = 0.d0 enddo do 1 i=0,n+CL+l do 2 j=0,n+CL t=j+CN-CL u=j+CN-2*CL-l+i v=i-CL-l-1 c AJ tmp1 = cmatrx(CL,n,l,M,i,j)*(-1)**j/(t+1) tmp2 = cmatrx(CL,n,l,M,i,j)*(-fact(t)/2**(t+1)) if (u.ge.0) AJtmp(u)=AJtmp(u) + tmp1 if (v.ge.0) AJtmp(v)=AJtmp(v) + tmp2 S=S+cmatrx(CL,n,l,M,i,j)* & ((-1)**j*p**u/(t+1)-fact(t)*p**v/2**(t+1)) dS=dS+cmatrx(CL,n,l,M,i,j)*zeta* & (u*(-1)**j*p**(u-1)/(t+1)-v*fact(t)*p**(v-1)/2**(t+1)) tmpa=0.0 tmpb=0.0 do 3 k=0,t tmp=t-k w=t-k+i-l-CL-1 c print 99,t,u,v,w tmp3 = fact(t)/fact(tmp)/2**(k+1) & *cmatrx(CL,n,l,M,i,j)*(-1)**i if (w.ge.0) AJtmp(w)=AJtmp(w) + tmp3 c99 format("t,u,v,and w ",4(I2,1x)) tmpa=tmpa+fact(t)/fact(tmp)*p**w/2**(k+1) tmpb=tmpb+w*fact(t)*zeta/fact(tmp)*p**(w-1)/2**(k+1) 3 continue c print *,"tmpa tmpb ",tmpa,tmpb S=S+cmatrx(CL,n,l,M,i,j)*(-1)**i*tmpa dS=dS+cmatrx(CL,n,l,M,i,j)*(-1)**i*tmpb 2 continue 1 continue dS=Keba*(exp(-p)*dS-zeta*exp(-p)*S)*(-1)**M S=Keba*exp(-p)*S*(-1)**M c print *,"AJ w ep",S/exp(-p),exp(-p),S,p do i=0,10 c print *,i,Keba*AJtmp(i),Keba*AJtmp(i)*p**i enddo c c Convert from bohr -1 to A -1 c dS=dS/autoang return end C This subroutine is an interface to call two subroutines to compute the C overlap integrals (one has the same zeta values, the other has different C zeta values. subroutine ovlcon(Np,Lp,zetap,N,L,M,zeta,intgr,dintgr) c implicit none c integer Np,Lp,N,L,M c double precision zetap,zeta,intgr,dintgr c if (Np.le.Lp .or. N.le.L) then intgr=0.0 dintgr=0.0 return endif c if (abs(zetap-zeta) .lt. 0.001) then zeta=(zeta+zetap)/2.0 c call ovlapd(Np,Lp,zeta,N,L,M,intgr,dintgr) else c call dovlap(Np,Lp,zetap,N,L,M,zeta,intgr,dintgr) endif c return end subroutine tbpot(symb,x,y,z,v,dvdx,dvdy,dvdz,natom,maxatom) c subroutine pot(symb,x,y,z,v,natom,maxatom) implicit none integer natom,maxatom,i character*2 symb(maxatom) double precision x(maxatom),y(maxatom),z(maxatom), & dvdx(maxatom),dvdy(maxatom),dvdz(maxatom),v, & dxx(maxatom*3),xx(maxatom*3) do i=1,natom xx(3*(i-1)+1) = x(i) xx(3*(i-1)+2) = y(i) xx(3*(i-1)+3) = z(i) enddo c call surf(symb,v,xx,dxx,natom,natom) call surf(symb,v,xx,dxx,natom) do i=1,natom dvdx(i) = dxx(3*(i-1)+1) dvdy(i) = dxx(3*(i-1)+2) dvdz(i) = dxx(3*(i-1)+3) enddo return end subroutine prepot end c c This is a subroutine to compute the overlap integral between s orbital and c s orbital when the directional cosines of the two atoms is l, m, and n. c c In sss the first s means s orbital (angular quantum number is 0), the second c s means s orbital (angular quantum number is 0), and the third s means sigma c bonding (the magnetic quantum number for the two orbitals is 0, otherwise c the sss is 0). c subroutine ss(sss,dsss,hamil,dhamil) implicit none double precision sss,dsss,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hamil=sss dhamil(1)=dsss*l dhamil(2)=dsss*m dhamil(3)=dsss*n return end c AJ 12/04 c removed MAXDIM.H header that set MAXATM, MAX3, and MAX6, replaced with NATOM passed c changed call to SURF c SUBROUTINE SURF(V,X,DX,N3TM) subroutine surf(symb,v,x,dx,natom) c c The base orbitals will be ns + np for principal elements, (n-1)d + ns for c transition elements. c IMPLICIT NONE double precision autoang,autoev parameter (autoang=0.529177249d0) parameter (autoev = 27.2113961d0) character*75 space, hyphen parameter (space= " ") parameter (hyphen="----------------------------------------------- *---------------------------") c c c i,j,ip,jp,ii,jj,k --- temporary integer variables. c integer i,j,ip,jp,ii,jj,k c c ntype --- number of atom types integer ntype,natom parameter(ntype=9) c c symb --- an array of atom labels (H, C, Ni, etc...) c character*2 symb(natom) c c idtype --- identification for each element in the system. c H Hydrogen identification number: 1 c C Hydrogen identification number: 2 c Ni Nickel identification number: 3 c Cu Copper identification number: 4 c Pd Palladium identification number: 5 c Ag Silver identification number: 6 c Pt Platium identification number: 7 c Au Gold identification number: 8 c Al Aluminum identification number: 9 c ncharge --- charge of the system c norbit --- holding the number of orbitals for each element. c natom --- number of atoms in the system. c nelem --- number of valence electrons for each atom. c nElect --- number of valence electrons in the system. c ndim --- dimension of the Hamiltonian matrix. c integer ndim,nElect,ncharge integer idtype(natom),norbit(natom),nelem(natom) c c nrdim,ncdim,temp --- temporary variables. c integer nrdim,ncdim,temp c c X --- Cartesian coordinates, passed in bohr, converted later to A. c vsip --- valence state ionization potential. c double precision X(natom*3),vsip(ntype,2) c c hamil --- interaction submatrix for two atoms. c hamilt --- final Hamiltonian matrix for the system. c double precision hamil(6,6),hamilt(natom*6,natom*6) c c ap --- array passing Hamiltonian matrix to blas. c work --- work space for blas c evec --- molecular orbital coefficients c eva --- eigenvalues. c occ --- occupation number. c double precision ap(natom*6*(natom*6+1)/2),work(3*natom*6) double precision evec(natom*6,natom*6),eva(natom*6) integer info,occ(natom*6) c c dx --- first derivative of the system. c dhamil --- First derivative of hamil. c dhamlt --- First derivatives of dhamil. c forcex,forcey,forcez,tmp --- temporary variables. c double precision dx(natom*3),dhamlt(natom*6,natom*6,3), & dhamil(6,6,3) double precision forcex,forcey,forcez,tmp c c repul --- pairwise repulsive energy. c drepul --- first derivative of repul. c eerep --- total repulsive energy. c double precision repul,drepul(3),eerep c c etb --- valence band energy. c V --- potential energy. c double precision etb,V c c q --- Mulliken net AO population c qcharg --- gross AO populations for one atom. c double precision q(natom*6),qcharg(natom) double precision upenalty c c c Tzero --- Total zero energy. c double precision Tzero c common /coulom/ vsip common /penalty/ upenalty c c Main procedure begins here. c ndim=0 Tzero=0.0 ncharge = 0 ! assume zero charge nElect = -ncharge ! number of "extra" electrons = -total charge upenalty = 3.d0 ! different atom combinations have different c default penalty energies do 20 i=1, natom if (symb(i).eq.'H '.or.symb(i).eq.' H') then nElect=nElect+1 nelem(i)=1 norbit(i)=1 idtype(i)=1 ndim=ndim+1 c Tzero=Tzero-8.83 Tzero=Tzero+vsip(1,1) else if (symb(i).eq.'C '.or.symb(i).eq.' C') then nElect=nElect+4 nelem(i)=4 norbit(i)=4 idtype(i)=2 ndim=ndim+4 c Tzero=Tzero-53.26 Tzero=Tzero+vsip(2,1)*2.d0+vsip(2,2)*2.d0+upenalty else if ( symb(i) .eq. 'Ni' .or. symb(i) .eq. 'NI') then nElect=nElect+10 nelem(i)=10 norbit(i)=6 idtype(i)=3 ndim=ndim+6 Tzero=Tzero-87.80 else if ( symb(i) .eq. 'Cu' .or. symb(i) .eq. 'CU') then nElect=nElect+11 nelem(i)=11 norbit(i)=6 idtype(i)=4 ndim=ndim+6 Tzero=Tzero-93.50-8.65+3.20 else if ( symb(i) .eq. 'Pd' .or. symb(i) .eq. 'PD') then nElect=nElect+10 nelem(i)=10 norbit(i)=6 idtype(i)=5 ndim=ndim+6 Tzero=Tzero-91.50+3.20 else if ( symb(i) .eq. 'Ag' .or. symb(i) .eq. 'AG') then nElect=nElect+11 nelem(i)=11 norbit(i)=6 idtype(i)=6 ndim=ndim+6 Tzero=Tzero-94.50-8.65+3.20 else if ( symb(i) .eq. 'Pt' .or. symb(i) .eq. 'PT') then nElect=nElect+10 nelem(i)=10 norbit(i)=6 idtype(i)=7 ndim=ndim+6 Tzero=Tzero-92.50+3.20 else if ( symb(i) .eq. 'Au' .or. symb(i) .eq. 'AU') then nElect=nElect+11 nelem(i)=11 norbit(i)=6 idtype(i)=8 ndim=ndim+6 Tzero=Tzero-96.50-8.65+3.20 else if ( symb(i) .eq. 'Al' .or. symb(i) .eq. 'AL') then nElect=nElect+3 nelem(i)=3 norbit(i)=4 idtype(i)=9 ndim=ndim+4 Tzero=Tzero+(2.d0*vsip(9,1)+vsip(9,2))+upenalty c c USER SECTION BEGINS c Place the information of a new added element here. c c else if ( symb(i) .eq. 'Ae' .or. symb(i) .eq. 'AE') then c nElect=nElect+x c nelem(i)=y c norbit(i)=z c idtype(i)=9 c ndim=ndim+z c c USER SECTION ENDS c else stop "I don't have the parameters to handle the element" endif 20 continue c c Print the header information c c write (30,*) " Tight Binding Theory " c write (30,*) space do i = 1, natom c write (30,95) symb(i),(X(3*(i-1)+j),j=1,3) enddo c write (30,*) hyphen c write (30,*) space c c Convert the unit of the coordinate from bohr to angstrom. c do 11 i = 1, 3*natom X(i)=X(i)*autoang 11 continue c c write (30,*) "Following is the geometry file that was input in ang c *stroms" c write (30,*) hyphen do i = 1, natom c write (30,95) symb(i),(X(3*(i-1)+j),j=1,3) enddo c write (30,*) hyphen c write (30,*) space c nrdim=0 c c form matrix do 30 i=1,natom ip=idtype(i) ncdim=0 do 31 j=1,natom jp=idtype(j) if (j.eq.i) then do 32 ii=1,norbit(i) do 33 jj=1,norbit(j) dhamlt(nrdim+ii,ncdim+jj,1)=0.0 dhamlt(nrdim+ii,ncdim+jj,2)=0.0 dhamlt(nrdim+ii,ncdim+jj,3)=0.0 if (ii.eq.jj) then if (ii .eq. 1) then hamilt(nrdim+ii,ncdim+jj)=vsip(ip,1) else hamilt(nrdim+ii,ncdim+jj)=vsip(ip,2) endif else hamilt(nrdim+ii,ncdim+jj)=0.0 endif 33 continue 32 continue goto 39 else call lmndlm(i,j,X,natom) call genrhd(ip,jp,hamil,dhamil) do 34 ii=1,norbit(i) do 35 jj=1,norbit(j) hamilt(nrdim+ii,ncdim+jj)=hamil(ii,jj) dhamlt(nrdim+ii,ncdim+jj,1)=dhamil(ii,jj,1) dhamlt(nrdim+ii,ncdim+jj,2)=dhamil(ii,jj,2) dhamlt(nrdim+ii,ncdim+jj,3)=dhamil(ii,jj,3) 35 continue 34 continue endif 39 ncdim=ncdim+norbit(j) 31 continue nrdim=nrdim+norbit(i) 30 continue c c Set up the uppermatrix to do eigenvalue calculations. c do 40 i =1,ndim do 41 j=i,ndim ap(i+(j-1)*j/2)=hamilt(i,j) 41 continue 40 continue c call dspev( 'v','u',ndim,ap,eva,evec,6*natom,work,info ) c call dspev(21,ap,eva,evec,ndim,ndim,work,12*natom) c c Call a subroutine to arrange all the valence electrons to the necessary c molecular orbitals so that the potential energy of the system is minimized. c call filloc(ndim,nElect,eva,etb,occ,natom) c c Calculate Mulliken net AO Population for each atomic orbital c Please refer to J. P. Lowe, Quantum Chemistry, p336 (Second edition, c Acedemic press, 1993). Note: Mulliken overlap population is zero since c the overlap matrix here is assumed as unit matrix. c do j = 1, ndim q(j)=0.0 do i = 1, ndim q(j) = q(j) + occ(i)*evec(j,i)*evec(j,i) enddo enddo c nrdim=0 do i=1,natom qcharg(i)=0.0 do j=1,norbit(i) qcharg(i)=qcharg(i)+q(nrdim+j) c do k=1,ndim c if (k.ne.(nrdim+j)) then c qcharg(i)=qcharg(i)+p(nrdim+j,k)/2.0 c endif c enddo enddo nrdim=nrdim+norbit(i) enddo c c Calculate HOMO orbitals c c write (30,*) "Following is information about HOMO and LUMO" c write (30,*) hyphen c write (30,97) " MO No.", "Eigenvalue(eV)","Description" c write (30,*) hyphen do i = 1, ndim if (occ(i).eq.2) then if (occ(i+1).eq.1) then c write(30,98) i,eva(i),' This is highest doubly occupied orbi c &tal.' c write(30,98) i+1,eva(i+1),' This is lowest singly occupied.' else if (occ(i+1).eq.0) then c write(30,98) i,eva(i),' This is highest doubly occupied orbi c &tal.' c write(30,*) "There is no singly-occupied orbital." c write(30,98) i,eva(i),' This is HOMO.' if ((i+1) .gt. ndim) then c write (30,*) 'There is no LUMO' else c write(30,98) i+1,eva(i+1),' This is LUMO. ' endif goto 44 endif else if (occ(i).eq.1) then if (occ(i+1).eq.0) then c write(30,98) i,eva(i),' This is HOMO.' if ((i+1) .gt. ndim) then c write (30,*) 'There is no LUMO' else c write(30,98) i+1,eva(i+1),' This is LUMO. ' endif goto 44 endif endif enddo c c Print Out eva, occ, q c 44 continue c write (30,*) hyphen c write (30,*) space c do i=0,ndim/8 if (i.lt.ndim/8) then c write (30,*) "Eigenvalues (E in eV), occupation number(n), and c * partial charge (q)" c write (30,*) " followed by Hamiltonian matrix H (in eV)" c write (30,*) hyphen c write (30,99) " E ",(eva(i*8+j),j=1,8) c write (30,103) " n ",(occ(i*8+j),j=1,8) c write (30,99) " q ",(q(i*8+j),j=1,8) c write (30,*) hyphen do k=1,ndim c write (30,100) " H",k,(hamilt(i*8+j,k),j=1,8) enddo c write (30,*) hyphen else if (mod(ndim,8).ne.0) then c write (30,*) "Eigenvalues (E in eV), occupation number(n), and c * partial charge (q)" c write (30,*) "followed by overlap matrix S and Hamiltonian mat c *rix H(in eV)" c write (30,*) hyphen c write (30,99) " E ",(eva(j),j=8*i+1,ndim) c write (30,103) " n ",(occ(j),j=8*i+1,ndim) c write (30,99) " q ",(q(j),j=8*i+1,ndim) c write (30,*) hyphen do k=1,ndim c write (30,100) " H",k,(hamilt(j,k),j=8*i+1,ndim) enddo c write (30,*) hyphen endif enddo c write (30,*) space c c Calculate the first derivative analytically. c eerep=0.0 nrdim=0 c do 51 i=1,natom ip=idtype(i) ncdim=0 dx(3*(i-1)+1)=0.0 dx(3*(i-1)+2)=0.0 dx(3*(i-1)+3)=0.0 do 52 j=1,natom jp=idtype(j) if (j.eq.i) goto 59 call lmndlm(i,j,X,natom) call genrrp(ip,jp,repul,drepul) eerep=eerep+repul/2.0 dx(3*(i-1)+1)=dx(3*(i-1)+1)+drepul(1) dx(3*(i-1)+2)=dx(3*(i-1)+2)+drepul(2) dx(3*(i-1)+3)=dx(3*(i-1)+3)+drepul(3) forcex=0.d0 forcey=0.d0 forcez=0.d0 do 53 k=1,ndim do 54 ii=1,norbit(i) do 55 jj=1,norbit(j) tmp=evec(nrdim+ii,k)*evec(ncdim+jj,k)*occ(k) forcex=forcex+tmp*dhamlt(nrdim+ii,ncdim+jj,1) forcey=forcey+tmp*dhamlt(nrdim+ii,ncdim+jj,2) forcez=forcez+tmp*dhamlt(nrdim+ii,ncdim+jj,3) 55 continue 54 continue 53 continue dx(3*(i-1)+1)=dx(3*(i-1)+1)+2.d0*forcex dx(3*(i-1)+2)=dx(3*(i-1)+2)+2.d0*forcey dx(3*(i-1)+3)=dx(3*(i-1)+3)+2.d0*forcez 59 ncdim=ncdim+norbit(j) 52 continue nrdim=nrdim+norbit(i) c 51 continue c c Convert Cartesian coordinates from Angstrom to bohr, first derivative from c eV/(Angstrom) to Hartree/bohr. c c The binding energy is given in unit of eV. c V=etb+eerep-Tzero V=V/autoev do 60 i = 1, 3*natom X(i)=X(i)/autoang DX(i)=DX(i)*autoang/autoev 60 continue c c print out some information about the configuration. c c write (30,102) "The energy of the system is ", V, " hartrees = ", c &V*autoev,"eV = ", V*627.50, " kcal/mol." c write (30,*) hyphen c write (30,*) space c write (30,*) "Element Electrons Charges dx dy c * dz(a.u./bohr)" c write (30,*) hyphen do i=1,natom c write (30,101)symb(i),qcharg(i),nelem(i)-qcharg(i), c * (dx(3*(i-1)+j),j=1,3) enddo c write (30,*) hyphen c write (30,*) " THE END" 95 format (T5,A,T10,3f10.5) 97 format (T1,A,T13,A,T39,A) 98 format (T1,I3,T9,f12.4,T30,A) 99 format(T1,A8,8(f9.4)) 100 format(T1,A3,I3,8(f9.4)) 101 format(T3,A,T10,5(f10.5)) 102 format(T1,A,T26,f8.5,T34,A,T46,f10.3,T57,A,T61,f10.3,T71,A) 103 format(T1,A8,8(I9)) c return END c c This is a subroutine to compute the overlap integral between s c orbital and dxxyy orbital when the directional cosines of the two c atoms is l, m, and n. c c In sds the first s means s orbital (angular quantum number is 0), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c subroutine sxxyy(sds,dsds,hamil,dhamil) implicit none double precision sds,dsds,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you want to compute the integral between dxxyy and s, just replace c sds and dsds with dss and dsss. c hsqrt3=sqrt(3.0)/2.0 hamil=hsqrt3*llmimm*sds dhamil(1)=hsqrt3*(llmimm*dsds*l+2.0*(l*dlx-m*dmx)*sds) dhamil(2)=hsqrt3*(llmimm*dsds*m+2.0*(l*dly-m*dmy)*sds) dhamil(3)=hsqrt3*(llmimm*dsds*n+2.0*(l*dlz-m*dmz)*sds) return end c c This is a subroutine to compute the overlap integral between s c orbital and dxy (dyz or dzx) orbital when the directional cosines of the two c atoms is l, m, and n. c c sds is the two-center integral between the s orbital and d orbital when the c line connecting the two atoms is the z axis, and dpps is the first derivative c of sds with respect to the distance between the two atoms. c c In sds the first s means s orbital (angular quantum number is 0), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c For the input the character c is xy, yz, and zx reprenting the overlap c integral between s orbital and dxy, or dyz, or dzx respectively. c subroutine sxy(c,sds,dsds,hamil,dhamil) implicit none character*2 c double precision sds,dsds,el,em,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,sqrt3 double precision delx,dely,delz,demx,demy,demz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz sqrt3=sqrt(3.0) if(c(1:1).eq.'x') then if(c(2:2).eq.'y') then el=l delx=dlx dely=dly delz=dlz em=m demx=dmx demy=dmy demz=dmz endif else if(c(1:1).eq.'y')then if(c(2:2).eq.'z') then el=m delx=dmx dely=dmy delz=dmz em=n demx=dnx demy=dny demz=dnz endif else if(c(1:1).eq.'z') then if(c(2:2).eq.'x') then el=l delx=dlx dely=dly delz=dlz em=n demx=dnx demy=dny demz=dnz endif endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hamil=sqrt3*el*em*sds dhamil(1)=sqrt3*((delx*em+el*demx)*sds+el*em*dsds*l) dhamil(2)=sqrt3*((dely*em+el*demy)*sds+el*em*dsds*m) dhamil(3)=sqrt3*((delz*em+el*demz)*sds+el*em*dsds*n) return end c c This is a subroutine to compute the overlap integral between s orbital and c px (py or pz) orbital when the directional cosines of the two atoms is l, m, c and n. c c In sps the first s means s orbital (angular quantum number is 0), the c second p also means p orbital (angular quantum number is 1), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c For the input the character c is x, y, and z reprenting the overlap integral c between s and px, py, and pz respectively. c subroutine sxyz(c,sps,dsps,hamil,dhamil) implicit none character*1 c double precision sps,dsps,el,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,dx,dy,dz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if(c.eq.'x') then el=l dx=dlx dy=dly dz=dlz else if(c.eq.'y')then el=m dx=dmx dy=dmy dz=dmz else if(c.eq.'z')then el=n dx=dnx dy=dny dz=dnz else stop "Wrong in subroutine sxyz." endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you want to get the overlap integral between px (py or pz) and s c chang sps and dsps into pss and dpss, and reverse the sign of the c following terms. c hamil=el*sps dhamil(1)=el*dsps*l+dx*sps dhamil(2)=el*dsps*m+dy*sps dhamil(3)=el*dsps*n+dz*sps return end c c This is a subroutine to compute the overlap integral between s c orbital and dxxyy orbital when the directional cosines of the two c atoms is l, m, and n. c c In sds the first s means s orbital (angular quantum number is 0), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c subroutine szz (sds,dsds,hamil,dhamil) implicit none double precision sds,dsds,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you want to compute the integral between dxxyy and s, just replace c sds and dsds with dss and dsss. c hamil=(1.5*nn-0.5)*sds dhamil(1)=(1.5*nn-0.5)*dsds*l+3.0*n*dnx*sds dhamil(2)=(1.5*nn-0.5)*dsds*m+3.0*n*dny*sds dhamil(3)=(1.5*nn-0.5)*dsds*n+3.0*n*dnz*sds return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between Ni and C. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine trc_hd (ip,hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,jp,i integer sNp(6),dNp(6) double precision szetapm(6),szeta(6),pzeta(6) double precision sss,dsss,dss,ddss,sps,dsps,dps,ddps,dpp,ddpp double precision coef1(6),coef2(6),dzeta1(6),dzeta2(6) double precision r,k(6),r0(6),mu0(6) double precision dkllp,kllp,x double precision tmp1,tmp2,tmp3,tmp4,temp,intgr,dintgr c common /coulom/ vsip common /distan/ r c c STO parameters for transition element c DATA (sNp(i),i=1,6) /4,4,5,5,6,6/ DATA (dNp(i),i=1,6) /3,3,4,4,5,5/ DATA (szetapm(i),i=1,6) /1.46952,2.14462,1.75195,1.81756, & 2.04336,2.53186/ DATA (coef1(i),i=1,6) /0.58579,0.59552,0.54226,0.56019, & 0.65678,0.64695/ DATA (coef2(i),i=1,6) /0.64856,0.57655,0.65649,0.55617, & 0.57165,0.53788/ DATA (dzeta1(i),i=1,6) /5.39452,5.89462,5.54495,4.90056, & 5.50236,6.09286/ DATA (dzeta2(i),i=1,6) /1.64452,2.24462,2.17495,2.49556, & 2.18536,2.72386/ c c STO parameters for carbon element c DATA (szeta(i),i=1,6) /1.56068,1.13260,1.59663,1.52369, & 1.57727,1.25328/ DATA (pzeta(i),i=1,6) /1.56068,1.13260,1.59663,1.52369, & 1.57727,1.25328/ c c Wolfberg-Holmholz constants c DATA ( k(i),i=1,6) /0.26441,0.18125,0.29889,0.20342, & 0.34261,0.30277/ DATA ( r0(i),i=1,6) /1.9928 ,1.2870,2.9265,1.5743, & 2.0176 ,2.9275/ DATA (mu0(i),i=1,6) /0.01756,1.27014,0.04703,1.37253, & 0.01994,0.67298/ c jp=ip-2 c temp=k(jp)*(r/r0(jp))**mu0(jp) kllp=k(jp)+temp dkllp=mu0(jp)*temp/r c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c Actually, the final result is the product of overlap integral and constant c K (distance dependent). c c s s sigma bonding overlap integral in z-axis c call ovlcon(sNp(jp),0,szetapm(jp),2,0,0,szeta(jp),intgr,dintgr) dsss=dintgr*kllp+intgr*dkllp sss= intgr*kllp c d s sigma bonding overlap integral in z-axis c call ovlcon(dNp(jp),2,dzeta1(jp),2,0,0,szeta(jp),intgr,dintgr) dss= intgr*coef1(jp) ddss=dintgr*coef1(jp) call ovlcon(dNp(jp),2,dzeta2(jp),2,0,0,szeta(jp),intgr,dintgr) dss= intgr*coef2(jp)+ dss ddss=dintgr*coef2(jp)+ddss c ddss=ddss*kllp+dss*dkllp dss= dss*kllp c c s p sigma bonding overlap integral in z-axis c call ovlcon(sNp(jp),0,szetapm(jp),2,1,0,pzeta(jp),intgr,dintgr) dsps=dintgr*kllp+intgr*dkllp sps=intgr*kllp c d p sigma bonding overlap integral in z-axis c call ovlcon(dNp(jp),2,dzeta1(jp),2,1,0,pzeta(jp),intgr,dintgr) dps= intgr*coef1(jp) ddps=dintgr*coef1(jp) call ovlcon(dNp(jp),2,dzeta2(jp),2,1,0,pzeta(jp),intgr,dintgr) dps= intgr*coef2(jp)+ dps ddps=dintgr*coef2(jp)+ddps c ddps=ddps*kllp+dps*dkllp dps= dps*kllp c d p pi bonding overlap integral in z-axis c call ovlcon(dNp(jp),2,dzeta1(jp),2,1,1,pzeta(jp),intgr,dintgr) dpp= intgr*coef1(jp) ddpp=dintgr*coef1(jp) call ovlcon(dNp(jp),2,dzeta2(jp),2,1,1,pzeta(jp),intgr,dintgr) dpp= intgr*coef2(jp)+ dpp ddpp=dintgr*coef2(jp)+ddpp c ddpp=ddpp*kllp+dpp*dkllp dpp= dpp*kllp c c Multiply kmn with (Hm(Ni)+Hn(C))/2 to make a Wolfsberg-Helmholtz relation. c tmp1=(vsip(ip,1)+vsip(2,1))/2.0 tmp2=(vsip(ip,1)+vsip(2,2))/2.0 tmp3=(vsip(ip,2)+vsip(2,1))/2.0 tmp4=(vsip(ip,2)+vsip(2,2))/2.0 c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t*tmp1 dhamil(1,1,1)=dt(1)*tmp1 dhamil(1,1,2)=dt(2)*tmp1 dhamil(1,1,3)=dt(3)*tmp1 call sxyz('x',sps,dsps,t,dt) !s-px hamil(1,2)=t*tmp2 dhamil(1,2,1)=dt(1)*tmp2 dhamil(1,2,2)=dt(2)*tmp2 dhamil(1,2,3)=dt(3)*tmp2 call sxyz('y',sps,dsps,t,dt) !s-py hamil(1,3)=t*tmp2 dhamil(1,3,1)=dt(1)*tmp2 dhamil(1,3,2)=dt(2)*tmp2 dhamil(1,3,3)=dt(3)*tmp2 call sxyz('z',sps,dsps,t,dt) !s-pz hamil(1,4)=t*tmp2 dhamil(1,4,1)=dt(1)*tmp2 dhamil(1,4,2)=dt(2)*tmp2 dhamil(1,4,3)=dt(3)*tmp2 call sxy('xy',dss,ddss,t,dt) !dxy-s hamil(2,1)=t*tmp3 dhamil(2,1,1)=dt(1)*tmp3 dhamil(2,1,2)=dt(2)*tmp3 dhamil(2,1,3)=dt(3)*tmp3 call xxy('xy',dps,ddps,dpp,ddpp,t,dt) !dxy-px hamil(2,2)=t*tmp4 dhamil(2,2,1)=dt(1)*tmp4 dhamil(2,2,2)=dt(2)*tmp4 dhamil(2,2,3)=dt(3)*tmp4 call xxy('yx',dps,ddps,dpp,ddpp,t,dt) !dxy-py hamil(2,3)=t*tmp4 dhamil(2,3,1)=dt(1)*tmp4 dhamil(2,3,2)=dt(2)*tmp4 dhamil(2,3,3)=dt(3)*tmp4 call xyz(dps,ddps,dpp,ddpp,t,dt) !dxy-pz hamil(2,4)=t*tmp4 dhamil(2,4,1)=dt(1)*tmp4 dhamil(2,4,2)=dt(2)*tmp4 dhamil(2,4,3)=dt(3)*tmp4 call sxy('yz',dss,ddss,t,dt) !dyz-s hamil(3,1)=t*tmp3 dhamil(3,1,1)=dt(1)*tmp3 dhamil(3,1,2)=dt(2)*tmp3 dhamil(3,1,3)=dt(3)*tmp3 call xyz(dps,ddps,dpp,ddpp,t,dt) !dyz-px hamil(3,2)=t*tmp4 dhamil(3,2,1)=dt(1)*tmp4 dhamil(3,2,2)=dt(2)*tmp4 dhamil(3,2,3)=dt(3)*tmp4 call xxy('yz',dps,ddps,dpp,ddpp,t,dt) !dyz-py hamil(3,3)=t*tmp4 dhamil(3,3,1)=dt(1)*tmp4 dhamil(3,3,2)=dt(2)*tmp4 dhamil(3,3,3)=dt(3)*tmp4 call xxy('zy',dps,ddps,dpp,ddpp,t,dt) !dyz-pz hamil(3,4)=t*tmp4 dhamil(3,4,1)=dt(1)*tmp4 dhamil(3,4,2)=dt(2)*tmp4 dhamil(3,4,3)=dt(3)*tmp4 call sxy('zx',dss,ddss,t,dt) !dzx-s hamil(4,1)=t*tmp3 dhamil(4,1,1)=dt(1)*tmp3 dhamil(4,1,2)=dt(2)*tmp3 dhamil(4,1,3)=dt(3)*tmp3 call xxy('xz',dps,ddps,dpp,ddpp,t,dt) !dzx-px hamil(4,2)=t*tmp4 dhamil(4,2,1)=dt(1)*tmp4 dhamil(4,2,2)=dt(2)*tmp4 dhamil(4,2,3)=dt(3)*tmp4 call xyz(dps,ddps,dpp,ddpp,t,dt) !dzx-py hamil(4,3)=t*tmp4 dhamil(4,3,1)=dt(1)*tmp4 dhamil(4,3,2)=dt(2)*tmp4 dhamil(4,3,3)=dt(3)*tmp4 call xxy('zx',dps,ddps,dpp,ddpp,t,dt) !dzx-pz hamil(4,4)=t*tmp4 dhamil(4,4,1)=dt(1)*tmp4 dhamil(4,4,2)=dt(2)*tmp4 dhamil(4,4,3)=dt(3)*tmp4 call sxxyy(dss,ddss,t,dt) !dx2_y2-s hamil(5,1)=t*tmp3 dhamil(5,1,1)=dt(1)*tmp3 dhamil(5,1,2)=dt(2)*tmp3 dhamil(5,1,3)=dt(3)*tmp3 call xxxyy(dps,ddps,dpp,ddpp,t,dt) !dx2_y2-px hamil(5,2)=t*tmp4 dhamil(5,2,1)=dt(1)*tmp4 dhamil(5,2,2)=dt(2)*tmp4 dhamil(5,2,3)=dt(3)*tmp4 call yxxyy(dps,ddps,dpp,ddpp,t,dt) !dx2_y2-py hamil(5,3)=t*tmp4 dhamil(5,3,1)=dt(1)*tmp4 dhamil(5,3,2)=dt(2)*tmp4 dhamil(5,3,3)=dt(3)*tmp4 call zxxyy(dps,ddps,dpp,ddpp,t,dt) !dx2_y2-pz hamil(5,4)=t*tmp4 dhamil(5,4,1)=dt(1)*tmp4 dhamil(5,4,2)=dt(2)*tmp4 dhamil(5,4,3)=dt(3)*tmp4 call szz(dss,ddss,t,dt) !dz2-s hamil(6,1)=t*tmp3 dhamil(6,1,1)=dt(1)*tmp3 dhamil(6,1,2)=dt(2)*tmp3 dhamil(6,1,3)=dt(3)*tmp3 call xzz('x',dps,ddps,dpp,ddpp,t,dt) !dz2-px hamil(6,2)=t*tmp4 dhamil(6,2,1)=dt(1)*tmp4 dhamil(6,2,2)=dt(2)*tmp4 dhamil(6,2,3)=dt(3)*tmp4 call xzz('y',dps,ddps,dpp,ddpp,t,dt) !dz2-py hamil(6,3)=t*tmp4 dhamil(6,3,1)=dt(1)*tmp4 dhamil(6,3,2)=dt(2)*tmp4 dhamil(6,3,3)=dt(3)*tmp4 call zzz(dps,ddps,dpp,ddpp,t,dt) !dz2-pz hamil(6,4)=t*tmp4 dhamil(6,4,1)=dt(1)*tmp4 dhamil(6,4,2)=dt(2)*tmp4 dhamil(6,4,3)=dt(3)*tmp4 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between C and H. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine trh_hd (ip,hamil,dhamil) c implicit none double precision hamil(6,6),dhamil(6,6,3),t,dt(3),vsip(9,2) integer ip,jp,i integer sNp(6),dNp(6) double precision szetapm(6),szeta(6) double precision sss,dsss,dss,ddss double precision kss(6),kds(6) double precision tmp1,tmp2,intgr,dintgr double precision coef1(6),coef2(6),dzeta1(6),dzeta2(6) common /coulom/ vsip c c STO parameters for transition element c DATA (sNp(i),i=1,6) /4,4,5,5,6,6/ DATA (dNp(i),i=1,6) /3,3,4,4,5,5/ DATA (szetapm(i),i=1,6) /1.76329,1.81529,2.03423,1.74711, & 2.36819,2.12506/ DATA (coef1(i),i=1,6) /0.57107,0.61029,0.53160,0.56239, & 0.64119,0.66519/ DATA (coef2(i),i=1,6) /0.63227,0.59085,0.64359,0.55836, & 0.55808,0.55304/ DATA (dzeta1(i),i=1,6) /5.68829,5.56529,5.82723,4.83011, & 5.82719,5.68606/ DATA (dzeta2(i),i=1,6) /1.93829,1.91529,2.45723,2.42511, & 2.51019,2.31706/ c c STO parameters for hydrogen element c DATA (szeta(i),i=1,6) /1.22576,1.26397,1.21011,1.23966, & 1.25792,1.12836/ c c Wolfberg-Hol relation k constant. c DATA (kss(i),i=1,6) /0.75730 ,0.80843,0.67048,0.57090, & 0.91655,0.61968/ DATA (kds(i),i=1,6) /0.18030 ,0.02514,0.03081,0.05065, & 0.31296,0.003524/ c jp=ip-2 c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c c s s sigma bonding overlap integral in z-axis c call ovlcon(sNp(jp),0,szetapm(jp),1,0,0,szeta(jp),intgr,dintgr) sss=intgr dsss=dintgr c d s sigma bonding overlap integral in z-axis c call ovlcon(dNp(jp),2,dzeta1(jp),1,0,0,szeta(jp),intgr,dintgr) dss= intgr*coef1(jp) ddss=dintgr*coef1(jp) call ovlcon(dNp(jp),2,dzeta2(jp),1,0,0,szeta(jp),intgr,dintgr) dss= intgr*coef2(jp)+ dss ddss=dintgr*coef2(jp)+ddss c c Multiply kmn with (Hm(Ni)+Hn(H))/2 to make a Wolfsberg-Helmholtz relation. c tmp1=(vsip(ip,1)+vsip(1,1))*kss(jp)/2.0 tmp2=(vsip(ip,2)+vsip(1,1))*kds(jp)/2.0 c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t*tmp1 dhamil(1,1,1)=dt(1)*tmp1 dhamil(1,1,2)=dt(2)*tmp1 dhamil(1,1,3)=dt(3)*tmp1 call sxy('xy',dss,ddss,t,dt) !dxy-s hamil(2,1)=t*tmp2 dhamil(2,1,1)=dt(1)*tmp2 dhamil(2,1,2)=dt(2)*tmp2 dhamil(2,1,3)=dt(3)*tmp2 call sxy('yz',dss,ddss,t,dt) !dyz-s hamil(3,1)=t*tmp2 dhamil(3,1,1)=dt(1)*tmp2 dhamil(3,1,2)=dt(2)*tmp2 dhamil(3,1,3)=dt(3)*tmp2 call sxy('zx',dss,ddss,t,dt) !dzx-s hamil(4,1)=t*tmp2 dhamil(4,1,1)=dt(1)*tmp2 dhamil(4,1,2)=dt(2)*tmp2 dhamil(4,1,3)=dt(3)*tmp2 call sxxyy(dss,ddss,t,dt) !dx2_y2-s hamil(5,1)=t*tmp2 dhamil(5,1,1)=dt(1)*tmp2 dhamil(5,1,2)=dt(2)*tmp2 dhamil(5,1,3)=dt(3)*tmp2 call szz(dss,ddss,t,dt) !dz2-s hamil(6,1)=t*tmp2 dhamil(6,1,1)=dt(1)*tmp2 dhamil(6,1,2)=dt(2)*tmp2 dhamil(6,1,3)=dt(3)*tmp2 return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the Hamiltonian elements and the first c derivatives of these Hamiltonian elements between two same transition c metal atoms. c If you want to some calculation between two different metal atoms, find c the parameters first. c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine trtrhd (ip,hamil,dhamil) c implicit none integer i,ip,jp double precision hamil(6,6),dhamil(6,6,3),t,dt(3) double precision ssseta0(6),rd(6),d(6),ssstau,sssalpha(6),sss,dsss double precision sdseta0, sdstau,sdsalpha(6),sds,dsds double precision dsseta0, dsstau,dssalpha(6),dss,ddss double precision ddseta0, ddstau,ddsalpha(6),dds,ddds double precision ddpeta0, ddptau,ddpalpha(6),ddp,dddp double precision dddeta0, dddtau,dddalpha(6),ddd,dddd c c Hopping parameters for metal and metal c DATA ( d(i),i=1,6) /2.4761,1.9606,2.8120,2.4307,2.5862,2.3083/ DATA (rd(i),i=1,6) /0.71,0.67,0.94,0.89,1.04,1.01/ c s s sigma DATA (ssseta0(i),i=1,6) /-0.4530,-0.5447,-0.5652,-0.4340, & -0.6322,-0.3817/ DATA ssstau /0.d0/ DATA (sssalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c s d sigma DATA sdseta0 /-3.16d0/ DATA sdstau /1.5d0/ DATA (sdsalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c d s sigma DATA dsseta0 /-3.16d0/ DATA dsstau /1.5d0/ DATA (dssalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c d d sigma DATA ddseta0 /-16.2d0/ DATA ddstau /3.d0/ DATA (ddsalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c d d pi DATA ddpeta0 /8.75d0/ DATA ddptau /3.d0/ DATA (ddpalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c d d delta DATA dddeta0 /0.0d0/ DATA dddtau /3.d0/ DATA (dddalpha(i),i=1,6) /0.41132,0.60676,0.41411,0.50593, & 0.51571,0.58339/ c c Call subroutine to compute the two center integral of the two atoms when c one atom is at the origin and the other atom is at z-axis. c jp=ip-2 c call lathio(ssseta0(jp),rd(jp),d(jp),ssstau,sssalpha(jp),sss,dsss) call lathio(sdseta0, rd(jp),d(jp),sdstau,sdsalpha(jp),sds,dsds) call lathio(dsseta0, rd(jp),d(jp),dsstau,dssalpha(jp),dss,ddss) call lathio(ddseta0, rd(jp),d(jp),ddstau,ddsalpha(jp),dds,ddds) call lathio(ddpeta0, rd(jp),d(jp),ddptau,ddpalpha(jp),ddp,dddp) call lathio(dddeta0, rd(jp),d(jp),dddtau,dddalpha(jp),ddd,dddd) c c Project the two-center integral along the basis set. c call ss(sss,dsss,t,dt) !s-s hamil(1,1)=t dhamil(1,1,1)=dt(1) dhamil(1,1,2)=dt(2) dhamil(1,1,3)=dt(3) call sxy('xy',sds,dsds,t,dt) !s-dxy hamil(1,2)=t dhamil(1,2,1)=dt(1) dhamil(1,2,2)=dt(2) dhamil(1,2,3)=dt(3) call sxy('yz',sds,dsds,t,dt) !s-dyz hamil(1,3)=t dhamil(1,3,1)=dt(1) dhamil(1,3,2)=dt(2) dhamil(1,3,3)=dt(3) call sxy('zx',sds,dsds,t,dt) !s-dzx hamil(1,4)=t dhamil(1,4,1)=dt(1) dhamil(1,4,2)=dt(2) dhamil(1,4,3)=dt(3) call sxxyy(sds,dsds,t,dt) !s-dx2_y2 hamil(1,5)=t dhamil(1,5,1)=dt(1) dhamil(1,5,2)=dt(2) dhamil(1,5,3)=dt(3) call szz(sds,dsds,t,dt) !s-dz2 hamil(1,6)=t dhamil(1,6,1)=dt(1) dhamil(1,6,2)=dt(2) dhamil(1,6,3)=dt(3) call sxy('xy',dss,ddss,t,dt) !dxy-s hamil(2,1)=t dhamil(2,1,1)=dt(1) dhamil(2,1,2)=dt(2) dhamil(2,1,3)=dt(3) call xyxy('xy',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dxy hamil(2,2)=t dhamil(2,2,1)=dt(1) dhamil(2,2,2)=dt(2) dhamil(2,2,3)=dt(3) call xyyz('xz',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dyz hamil(2,3)=t dhamil(2,3,1)=dt(1) dhamil(2,3,2)=dt(2) dhamil(2,3,3)=dt(3) call xyyz('yz',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dzx hamil(2,4)=t dhamil(2,4,1)=dt(1) dhamil(2,4,2)=dt(2) dhamil(2,4,3)=dt(3) call xyxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dx2_y2 hamil(2,5)=t dhamil(2,5,1)=dt(1) dhamil(2,5,2)=dt(2) dhamil(2,5,3)=dt(3) call xyzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dz2 hamil(2,6)=t dhamil(2,6,1)=dt(1) dhamil(2,6,2)=dt(2) dhamil(2,6,3)=dt(3) call sxy('yz',dss,ddss,t,dt) !dyz-s hamil(3,1)=t dhamil(3,1,1)=dt(1) dhamil(3,1,2)=dt(2) dhamil(3,1,3)=dt(3) call xyyz('zx',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dyz-dxy hamil(3,2)=t dhamil(3,2,1)=dt(1) dhamil(3,2,2)=dt(2) dhamil(3,2,3)=dt(3) call xyxy('yz',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dyz-dyz hamil(3,3)=t dhamil(3,3,1)=dt(1) dhamil(3,3,2)=dt(2) dhamil(3,3,3)=dt(3) call xyyz('yx',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dyz-dzx hamil(3,4)=t dhamil(3,4,1)=dt(1) dhamil(3,4,2)=dt(2) dhamil(3,4,3)=dt(3) call yzxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dx2_y2 hamil(3,5)=t dhamil(3,5,1)=dt(1) dhamil(3,5,2)=dt(2) dhamil(3,5,3)=dt(3) call yzzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dxy-dz2 hamil(3,6)=t dhamil(3,6,1)=dt(1) dhamil(3,6,2)=dt(2) dhamil(3,6,3)=dt(3) call sxy('zx',dss,ddss,t,dt) !dzx-s hamil(4,1)=t dhamil(4,1,1)=dt(1) dhamil(4,1,2)=dt(2) dhamil(4,1,3)=dt(3) call xyyz('zy',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dxy hamil(4,2)=t dhamil(4,2,1)=dt(1) dhamil(4,2,2)=dt(2) dhamil(4,2,3)=dt(3) call xyyz('xy',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dyz hamil(4,3)=t dhamil(4,3,1)=dt(1) dhamil(4,3,2)=dt(2) dhamil(4,3,3)=dt(3) call xyxy('zx',dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dzx hamil(4,4)=t dhamil(4,4,1)=dt(1) dhamil(4,4,2)=dt(2) dhamil(4,4,3)=dt(3) call zxxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dx2_y2 hamil(4,5)=t dhamil(4,5,1)=dt(1) dhamil(4,5,2)=dt(2) dhamil(4,5,3)=dt(3) call zxzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dz2 hamil(4,6)=t dhamil(4,6,1)=dt(1) dhamil(4,6,2)=dt(2) dhamil(4,6,3)=dt(3) call sxxyy(sds,dsds,t,dt) !dx2_y2-s hamil(5,1)=t dhamil(5,1,1)=dt(1) dhamil(5,1,2)=dt(2) dhamil(5,1,3)=dt(3) call xyxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dx2_y2-dxy hamil(5,2)=t dhamil(5,2,1)=dt(1) dhamil(5,2,2)=dt(2) dhamil(5,2,3)=dt(3) call yzxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dx2_y2-dxy hamil(5,3)=t dhamil(5,3,1)=dt(1) dhamil(5,3,2)=dt(2) dhamil(5,3,3)=dt(3) call zxxxyy(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dx2_y2-dzx hamil(5,4)=t dhamil(5,4,1)=dt(1) dhamil(5,4,2)=dt(2) dhamil(5,4,3)=dt(3) call xxyy_2(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dx2_y2-dx2_y2 hamil(5,5)=t dhamil(5,5,1)=dt(1) dhamil(5,5,2)=dt(2) dhamil(5,5,3)=dt(3) call xxyyzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dzx-dx2_y2 hamil(5,6)=t dhamil(5,6,1)=dt(1) dhamil(5,6,2)=dt(2) dhamil(5,6,3)=dt(3) call szz(sds,dsds,t,dt) !dz2-s hamil(6,1)=t dhamil(6,1,1)=dt(1) dhamil(6,1,2)=dt(2) dhamil(6,1,3)=dt(3) call xyzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dz2-dxy hamil(6,2)=t dhamil(6,2,1)=dt(1) dhamil(6,2,2)=dt(2) dhamil(6,2,3)=dt(3) call yzzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dz2-dxy hamil(6,3)=t dhamil(6,3,1)=dt(1) dhamil(6,3,2)=dt(2) dhamil(6,3,3)=dt(3) call zxzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dz2-dzx hamil(6,4)=t dhamil(6,4,1)=dt(1) dhamil(6,4,2)=dt(2) dhamil(6,4,3)=dt(3) call xxyyzz(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dz2-dx2_y2 hamil(6,5)=t dhamil(6,5,1)=dt(1) dhamil(6,5,2)=dt(2) dhamil(6,5,3)=dt(3) call zz_2(dds,ddds,ddp,dddp,ddd,dddd,t,dt) !dz2-dz2 hamil(6,6)=t dhamil(6,6,1)=dt(1) dhamil(6,6,2)=dt(2) dhamil(6,6,3)=dt(3) return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c This subroutine calculates the pairwise repulsion and the first c derivatives of the repulsive energy between Ni and Ni c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine trtrrp (ip,repul,drepul) c implicit none integer i,ip,jp double precision repul,dt,drepul(3) double precision l,m,n,lladmm,llmimm,nn double precision alpha(6),gamma(6),beta(6) c common /lmn/ l,m,n,lladmm,llmimm,nn c c Repulsive parameters for two same transition metal atom. c DATA (alpha(i),i=1,6) /4593.4 ,3921.32,10488.1,11040.6, & 9929.2 ,9594.20/ DATA (gamma(i),i=1,6) /0.94507,1.13089,0.50079,0.41131, & 0.98402,0.64168/ DATA (beta(i), i=1,6) /4.3988 ,4.2130,3.9416 ,3.8614 , & 3.8869,3.6789/ c jp=ip-2 c call grepfm (alpha(jp),gamma(jp),beta(jp),repul,dt) drepul(1)=dt*l drepul(2)=dt*m drepul(3)=dt*n return end c 88888888888888888888888888888888888888888888888888888888888888888888888 c The following function is taken from c Y. Wang and C.H. Mak, Chem. Phys. Lett. 235, 37-46 (1995). c 88888888888888888888888888888888888888888888888888888888888888888888888 c subroutine wangma (t0,r0,na,nb,rt,nc,t,dt) c implicit none double precision t0,r0,na,nb,rt,nc,t,dt,r,tmp common /distan/ r tmp=(r/rt)**nc t=t0*(r0/r)**na*(exp(-tmp+(r0/rt)**nc))**nb dt=(-na-nb*nc*tmp)*t/r return end c c This is a subroutine to compute the overlap integral between px (py, pz) c orbital and px (py or pz) orbital when the directional cosines of the two c atoms is l, m, and n. c c In pps the first p means p orbital (angular quantum number is 1), c the second p means p orbital (angular quantum number is 1), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ppp the first p means p orbital (angular quantum number is 1), c the second p means p orbital (angular quantum number is 1), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c For the input the character c is x, y, and z reprenting the overlap integral c between px and px, py and py, or pz and pz respectively. c subroutine xx(c,pps,dpps,ppp,dppp,hamil,dhamil) implicit none character*1 c double precision pps,dpps,ppp,dppp,el,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,temp,dtemp double precision delx,dely,delz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if(c(1:1).eq.'x') then el=l delx=dlx dely=dly delz=dlz else if(c(1:1).eq.'y')then el=m delx=dmx dely=dmy delz=dmz else if(c(1:1).eq.'z') then el=n delx=dnx dely=dny delz=dnz endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c temp=pps-ppp dtemp=dpps-dppp hamil=el*el*temp+ppp dhamil(1)=2.0*el*delx*temp+(el*el*dtemp+dppp)*l dhamil(2)=2.0*el*dely*temp+(el*el*dtemp+dppp)*m dhamil(3)=2.0*el*delz*temp+(el*el*dtemp+dppp)*n return end c c This is a subroutine to compute the overlap integral between px c orbital and dx2-y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c subroutine xxxyy(pds,dpds,pdp,dpdp,hamil,dhamil) implicit none double precision pds,dpds,pdp,dpdp,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3,tmp,dtmp double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c hsqrt3=sqrt(3.0)/2.0 tmp=hsqrt3*pds-pdp dtmp=hsqrt3*dpds-dpdp hamil=l*(llmimm*tmp+pdp) dhamil(1)=dlx*(llmimm*tmp+pdp)+l*(2.0*(l*dlx-m*dmx)*tmp + +(llmimm*dtmp+dpdp)*l) dhamil(2)=dly*(llmimm*tmp+pdp)+l*(2.0*(l*dly-m*dmy)*tmp + +(llmimm*dtmp+dpdp)*m) dhamil(3)=dlz*(llmimm*tmp+pdp)+l*(2.0*(l*dlz-m*dmz)*tmp + +(llmimm*dtmp+dpdp)*n) return end c c This is a subroutine to compute the overlap integral between px (py, pz) c orbital and dxy(dyz or dzx) orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c For the input the character c is xy, xz, yz, yx, zy, and zx reprenting the c overlap integral between px and dxy, px and dzx, py and dxy, py and dyz, c pz and dyz, and pz and dzx respectively. c subroutine xxy(c,pds,dpds,pdp,dpdp,hamil,dhamil) implicit none character*2 c double precision pds,dpds,pdp,dpdp,el,em,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,sqrt3,tmp,dtmp double precision delx,dely,delz,demx,demy,demz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz sqrt3=sqrt(3.0) if(c(1:1).eq.'x') then if(c(2:2).eq.'y') then el=l delx=dlx dely=dly delz=dlz em=m demx=dmx demy=dmy demz=dmz else if(c(2:2).eq.'z') then el=l delx=dlx dely=dly delz=dlz em=n demx=dnx demy=dny demz=dnz endif else if(c(1:1).eq.'y')then if(c(2:2).eq.'z') then el=m delx=dmx dely=dmy delz=dmz em=n demx=dnx demy=dny demz=dnz endif if(c(2:2).eq.'x') then el=m delx=dmx dely=dmy delz=dmz em=l demx=dlx demy=dly demz=dlz endif else if(c(1:1).eq.'z')then if(c(2:2).eq.'y') then el=n delx=dnx dely=dny delz=dnz em=m demx=dmx demy=dmy demz=dmz endif if(c(2:2).eq.'x') then el=n delx=dnx dely=dny delz=dnz em=l demx=dlx demy=dly demz=dlz endif endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dxy and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c tmp=sqrt3*pds-2.0*pdp dtmp=sqrt3*dpds-2.0*dpdp hamil=em*(el*el*tmp+pdp) dhamil(1)=demx*(el*el*tmp+pdp)+em*(2.0*el*delx*tmp + +(el*el*dtmp+dpdp)*l) dhamil(2)=demy*(el*el*tmp+pdp)+em*(2.0*el*dely*tmp + +(el*el*dtmp+dpdp)*m) dhamil(3)=demz*(el*el*tmp+pdp)+em*(2.0*el*delz*tmp + +(el*el*dtmp+dpdp)*n) return end c c This is a subroutine to compute the overlap integral between dx2-y2 c orbital and dx2-y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine xxyy_2 (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz tmpa=(3.0*dds-4.0*ddp+ddd)/4.0 dtmpa=(3.0*ddds-4.0*dddp+dddd)/4.0 tmpb=ddp-ddd dtmpb=dddp-dddd c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c hamil=llmimm*llmimm*tmpa+lladmm*tmpb+ddd dhamil(1)=4.0*llmimm*(l*dlx-m*dmx)*tmpa+llmimm*llmimm*dtmpa*l + +2.0*(l*dlx+m*dmx)*tmpb+(lladmm*dtmpb+dddd)*l dhamil(2)=4.0*llmimm*(l*dly-m*dmy)*tmpa+llmimm*llmimm*dtmpa*m + +2.0*(l*dly+m*dmy)*tmpb+(lladmm*dtmpb+dddd)*m dhamil(3)=4.0*llmimm*(l*dlz-m*dmz)*tmpa+llmimm*llmimm*dtmpa*n + +2.0*(l*dlz+m*dmz)*tmpb+(lladmm*dtmpb+dddd)*n return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dxy orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine xxyyzz (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,qsqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c qsqrt3=sqrt(3.0)/4.0 tmpa=qsqrt3*(3.0*dds-4.0*ddp+ddd) dtmpa=qsqrt3*(3.0*ddds-4.0*dddp+dddd) tmpb=-qsqrt3*(dds-ddd) dtmpb=-qsqrt3*(ddds-dddd) hamil=llmimm*(nn*tmpa+tmpb) dhamil(1)=2.0*(l*dlx-m*dmx)*(nn*tmpa+tmpb) + +llmimm*(2.0*n*dnx*tmpa+(nn*dtmpa+dtmpb)*l) dhamil(2)=2.0*(l*dly-m*dmy)*(nn*tmpa+tmpb) + +llmimm*(2.0*n*dny*tmpa+(nn*dtmpa+dtmpb)*m) dhamil(3)=2.0*(l*dlz-m*dmz)*(nn*tmpa+tmpb) + +llmimm*(2.0*n*dnz*tmpa+(nn*dtmpa+dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between px (py, pz) c orbital and py (pz or px) orbital when the directional cosines of the two c atoms is l, m, and n. c c In pps the first p means p orbital (angular quantum number is 1), c the second p means p orbital (angular quantum number is 1), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ppp the first p means p orbital (angular quantum number is 1), c the second p means p orbital (angular quantum number is 1), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c For the input the character c is xy, xz, and yz reprenting the overlap c integral between px and py or py and px, px and pz or pz and px, and py and c pz or pz and py respectively. c subroutine xy(c,pps,dpps,ppp,dppp,hamil,dhamil) implicit none character*2 c double precision pps,dpps,ppp,dppp,el,em,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,temp,dtemp double precision delx,dely,delz,demx,demy,demz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if(c(1:1).eq.'x') then if(c(2:2).eq.'y') then el=l delx=dlx dely=dly delz=dlz em=m demx=dmx demy=dmy demz=dmz else if(c(2:2).eq.'z') then el=l delx=dlx dely=dly delz=dlz em=n demx=dnx demy=dny demz=dnz endif else if(c(1:1).eq.'y')then if(c(2:2).eq.'z') then el=m delx=dmx dely=dmy delz=dmz em=n demx=dnx demy=dny demz=dnz endif endif temp=pps-ppp dtemp=dpps-dppp c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hamil=el*em*temp dhamil(1)=(delx*em+el*demx)*temp+el*em*dtemp*l dhamil(2)=(dely*em+el*demy)*temp+el*em*dtemp*m dhamil(3)=(delz*em+el*demz)*temp+el*em*dtemp*n return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dx2_y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine xyxxyy (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c tmpa=1.5*dds-2.0*ddp+0.5*ddd dtmpa=1.5*ddds-2.0*dddp+0.5*dddd hamil=l*m*llmimm*tmpa dhamil(1)=(dlx*m*llmimm+l*dmx*llmimm+l*m*2.0*(l*dlx-m*dmx))*tmpa + +l*m*llmimm*dtmpa*l dhamil(2)=(dly*m*llmimm+l*dmy*llmimm+l*m*2.0*(l*dly-m*dmy))*tmpa + +l*m*llmimm*dtmpa*m dhamil(3)=(dlz*m*llmimm+l*dmz*llmimm+l*m*2.0*(l*dlz-m*dmz))*tmpa + +l*m*llmimm*dtmpa*n return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dxy orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c c Character c xy representing dxy and dxy, yz dyz and dyz, zx dzx and dzx. c subroutine xyxy(c,dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none character*2 c double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,el,em,en double precision delx,dely,delz,demx,demy,demz,denx,deny,denz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,tmpb,dtmpa,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if (c(1:2).eq.'xy') then el=l delx=dlx dely=dly delz=dlz em=m demx=dmx demy=dmy demz=dmz en=n denx=dnx deny=dny denz=dnz else if (c(1:2).eq.'yz') then el=m delx=dmx dely=dmy delz=dmz em=n demx=dnx demy=dny demz=dnz en=l denx=dlx deny=dly denz=dlz else if (c(1:2).eq.'zx') then el=n delx=dnx dely=dny delz=dnz em=l demx=dlx demy=dly demz=dlz en=m denx=dmx deny=dmy denz=dmz else stop "Wrong for input to subroutine xyxy." endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c tmpa=3.0*dds-4.0*ddp+ddd dtmpa=3.0*ddds-4.0*dddp+dddd tmpb=ddp-ddd dtmpb=dddp-dddd hamil=el*el*em*em*tmpa+(el*el+em*em)*tmpb+ddd dhamil(1)=2.0*(el*delx*em*em+el*el*em*demx)*tmpa + +(el*el*em*em*dtmpa+dddd+(el*el+em*em)*dtmpb)*l + +2.0*(el*delx+em*demx)*tmpb dhamil(2)=2.0*(el*dely*em*em+el*el*em*demy)*tmpa + +(el*el*em*em*dtmpa+dddd+(el*el+em*em)*dtmpb)*m + +2.0*(el*dely+em*demy)*tmpb dhamil(3)=2.0*(el*delz*em*em+el*el*em*demz)*tmpa + +(el*el*em*em*dtmpa+dddd+(el*el+em*em)*dtmpb)*n + +2.0*(el*delz+em*demz)*tmpb return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dyz orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c c Character c xz representing dxy and dyz or dyz and dxy, yz dxy and dzx or c dzx and dxy, xy dyz and dzx or dzx and dyz. c subroutine xyyz (c,dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none character*2 c double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,el,em,en double precision delx,dely,delz,demx,demy,demz,denx,deny,denz double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,tmpb,dtmpa,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if (c(1:2).eq.'xz'.or.c(1:2).eq.'zx') then el=l delx=dlx dely=dly delz=dlz em=m demx=dmx demy=dmy demz=dmz en=n denx=dnx deny=dny denz=dnz else if (c(1:2).eq.'zy'.or.c(1:2).eq.'yz') then el=n delx=dnx dely=dny delz=dnz em=l demx=dlx demy=dly demz=dlz en=m denx=dmx deny=dmy denz=dmz else if (c(1:2).eq.'yx'.or.c(1:2).eq.'xy') then el=m delx=dmx dely=dmy delz=dmz em=n demx=dnx demy=dny demz=dnz en=l denx=dlx deny=dly denz=dlz else stop "Wrong for input to subroutine xyyz." endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c tmpa=3.0*dds-4.0*ddp+ddd dtmpa=3.0*ddds-4.0*dddp+dddd tmpb=ddp-ddd dtmpb=dddp-dddd hamil=el*en*(em*em*tmpa+tmpb) dhamil(1)=(delx*en+el*denx)*(em*em*tmpa+tmpb) + +el*en*(2.0*em*demx*tmpa+(em*em*dtmpa+dtmpb)*l) dhamil(2)=(dely*en+el*deny)*(em*em*tmpa+tmpb) + +el*en*(2.0*em*demy*tmpa+(em*em*dtmpa+dtmpb)*m) dhamil(3)=(delz*en+el*denz)*(em*em*tmpa+tmpb) + +el*en*(2.0*em*demz*tmpa+(em*em*dtmpa+dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between px (py, pz) c orbital and px (py or pz) orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c This is for px and dyz, py and dzx, or pz and dxy. c subroutine xyz(pds,dpds,pdp,dpdp,hamil,dhamil) implicit none double precision pds,dpds,pdp,dpdp,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,sqrt3,temp,dtemp double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dyz and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c sqrt3=sqrt(3.0) temp=sqrt3*pds-2.0*pdp dtemp=sqrt3*dpds-2.0*dpdp hamil=l*m*n*temp dhamil(1)=(dlx*m*n+l*dmx*n+l*m*dnx)*temp+l*m*n*dtemp*l dhamil(2)=(dly*m*n+l*dmy*n+l*m*dny)*temp+l*m*n*dtemp*m dhamil(3)=(dlz*m*n+l*dmz*n+l*m*dnz)*temp+l*m*n*dtemp*n return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dz2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine xyzz (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hsqrt3=sqrt(3.0)/2.0 tmpa=hsqrt3*(3.0*dds-4.0*ddp+ddd) dtmpa=hsqrt3*(3.0*ddds-4.0*dddp+dddd) tmpb=hsqrt3*(dds-ddd) dtmpb=hsqrt3*(ddds-dddd) hamil=l*m*(nn*tmpa-tmpb) dhamil(1)=(dlx*m+l*dmx)*(nn*tmpa-tmpb) + +l*m*(2.0*n*dnx*tmpa+(nn*dtmpa-dtmpb)*l) dhamil(2)=(dly*m+l*dmy)*(nn*tmpa-tmpb) + +l*m*(2.0*n*dny*tmpa+(nn*dtmpa-dtmpb)*m) dhamil(3)=(dlz*m+l*dmz)*(nn*tmpa-tmpb) + +l*m*(2.0*n*dnz*tmpa+(nn*dtmpa-dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between px (or py) c orbital and dz2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c The input character c with x, y representing px, py with dz2. c subroutine xzz(c,pds,dpds,pdp,dpdp,hamil,dhamil) implicit none character*1 c double precision pds,dpds,pdp,dpdp,el,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,delx,dely,delz,sqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz,tmp,dtmp c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz if (c.eq.'x') then el=l delx=dlx dely=dly delz=dlz else if (c.eq.'y') then el=m delx=dmx dely=dmy delz=dmz else stop "Wrong for input to subroutine xzz." endif c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dz2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c sqrt3=sqrt(3.0) tmp=1.5*pds-sqrt3*pdp dtmp=1.5*dpds-sqrt3*dpdp hamil=el*(nn*tmp-0.5*pds) dhamil(1)=delx*(nn*tmp-0.5*pds)+el*(2.0*n*dnx*tmp + +(nn*dtmp-0.5*dpds)*l) dhamil(2)=dely*(nn*tmp-0.5*pds)+el*(2.0*n*dny*tmp + +(nn*dtmp-0.5*dpds)*m) dhamil(3)=delz*(nn*tmp-0.5*pds)+el*(2.0*n*dnz*tmp + +(nn*dtmp-0.5*dpds)*n) return end c c This is a subroutine to compute the overlap integral between py c orbital and dx2-y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c subroutine yxxyy(pds,dpds,pdp,dpdp,hamil,dhamil) implicit none double precision pds,dpds,pdp,dpdp,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3,tmp,dtmp double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and py replace c pds and pdp with dps and dpp and then reverse the sign the results. c hsqrt3=sqrt(3.0)/2.0 tmp=hsqrt3*pds-pdp dtmp=hsqrt3*dpds-dpdp hamil=m*(llmimm*tmp-pdp) dhamil(1)=dmx*(llmimm*tmp-pdp)+m*(2.0*(l*dlx-m*dmx)*tmp + +(llmimm*dtmp-dpdp)*l) dhamil(2)=dmy*(llmimm*tmp-pdp)+m*(2.0*(l*dly-m*dmy)*tmp + +(llmimm*dtmp-dpdp)*m) dhamil(3)=dmz*(llmimm*tmp-pdp)+m*(2.0*(l*dlz-m*dmz)*tmp + +(llmimm*dtmp-dpdp)*n) return end c c This is a subroutine to compute the overlap integral between dyz c orbital and dx2_y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine yzxxyy (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz tmpa=1.5*dds-2.0*ddp+0.5*ddd dtmpa=1.5*ddds-2.0*dddp+0.5*dddd tmpb=ddp-ddd dtmpb=dddp-dddd c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hamil=m*n*(llmimm*tmpa-tmpb) dhamil(1)=(dmx*n+m*dnx)*(llmimm*tmpa-tmpb) + +m*n*(2.0*(l*dlx-m*dmx)*tmpa+(llmimm*dtmpa-dtmpb)*l) dhamil(2)=(dmy*n+m*dny)*(llmimm*tmpa-tmpb) + +m*n*(2.0*(l*dly-m*dmy)*tmpa+(llmimm*dtmpa-dtmpb)*m) dhamil(3)=(dmz*n+m*dnz)*(llmimm*tmpa-tmpb) + +m*n*(2.0*(l*dlz-m*dmz)*tmpa+(llmimm*dtmpa-dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between dyz c orbital and dz2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine yzzz (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hsqrt3=sqrt(3.0)/2.0 tmpa=-hsqrt3*(3.0*dds-4.0*ddp+ddd) dtmpa=-hsqrt3*(3.0*ddds-4.0*dddp+dddd) tmpb=hsqrt3*(dds-ddp)*2.0 dtmpb=hsqrt3*(ddds-dddp)*2.0 hamil=m*n*(lladmm*tmpa+tmpb) dhamil(1)=(dmx*n+m*dnx)*(lladmm*tmpa+tmpb) + +m*n*(2.0*(l*dlx+m*dmx)*tmpa+(lladmm*dtmpa+dtmpb)*l) dhamil(2)=(dmy*n+m*dny)*(lladmm*tmpa+tmpb) + +m*n*(2.0*(l*dly+m*dmy)*tmpa+(lladmm*dtmpa+dtmpb)*m) dhamil(3)=(dmz*n+m*dnz)*(lladmm*tmpa+tmpb) + +m*n*(2.0*(l*dlz+m*dmz)*tmpa+(lladmm*dtmpa+dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dxy orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine zxxxyy (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c tmpa=1.5*dds-2.0*ddp+0.5*ddd dtmpa=1.5*ddds-2.0*dddp+0.5*dddd tmpb=ddp-ddd dtmpb=dddp-dddd hamil=n*l*(llmimm*tmpa+tmpb) dhamil(1)=(dnx*l+n*dlx)*(llmimm*tmpa+tmpb) + +n*l*(2.0*(l*dlx-m*dmx)*tmpa+(llmimm*dtmpa+dtmpb)*l) dhamil(2)=(dny*l+n*dly)*(llmimm*tmpa+tmpb) + +n*l*(2.0*(l*dly-m*dmy)*tmpa+(llmimm*dtmpa+dtmpb)*m) dhamil(3)=(dnz*l+n*dlz)*(llmimm*tmpa+tmpb) + +n*l*(2.0*(l*dlz-m*dmz)*tmpa+(llmimm*dtmpa+dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between pz c orbital and dx2-y2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c subroutine zxxyy(pds,dpds,pdp,dpdp,hamil,dhamil) implicit none double precision pds,dpds,pdp,dpdp,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3,temp,dtemp double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and pz replace c pds and pdp with dps and dpp and then reverse the sign the results. c hsqrt3=sqrt(3.0)/2.0 temp=hsqrt3*pds-pdp dtemp=hsqrt3*dpds-dpdp hamil=n*llmimm*temp dhamil(1)=(dnx*llmimm+n*2.0*(l*dlx-m*dmx))*temp+n*llmimm*dtemp*l dhamil(2)=(dny*llmimm+n*2.0*(l*dly-m*dmy))*temp+n*llmimm*dtemp*m dhamil(3)=(dnz*llmimm+n*2.0*(l*dlz-m*dmz))*temp+n*llmimm*dtemp*n return end c c This is a subroutine to compute the overlap integral between dzx c orbital and dz2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine zxzz (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,hsqrt3 double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c hsqrt3=sqrt(3.0)/2.0 tmpa=-hsqrt3*(3.0*dds-4.0*ddp+ddd) dtmpa=-hsqrt3*(3.0*ddds-4.0*dddp+dddd) tmpb=hsqrt3*(dds-ddp)*2.0 dtmpb=hsqrt3*(ddds-dddp)*2.0 hamil=l*n*(lladmm*tmpa+tmpb) dhamil(1)=(dlx*n+l*dnx)*(lladmm*tmpa+tmpb) + +l*n*(2.0*(l*dlx+m*dmx)*tmpa+(lladmm*dtmpa+dtmpb)*l) dhamil(2)=(dly*n+l*dny)*(lladmm*tmpa+tmpb) + +l*n*(2.0*(l*dly+m*dmy)*tmpa+(lladmm*dtmpa+dtmpb)*m) dhamil(3)=(dlz*n+l*dnz)*(lladmm*tmpa+tmpb) + +l*n*(2.0*(l*dlz+m*dmz)*tmpa+(lladmm*dtmpa+dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between dxy c orbital and dxy orbital when the directional cosines of the two c atoms is l, m, and n. c c In dds the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In ddp the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c c In ddd the first d means d orbital (angular quantum number is 2), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 2 c or -2, otherwise the ppp is 0). c subroutine zz_2 (dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil) implicit none double precision dds,ddds,ddp,dddp,ddd,dddd,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz double precision tmpa,dtmpa,tmpb,dtmpb c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c tmpa=0.75*(3.0*dds-4.0*ddp+ddd) dtmpa=0.75*(3.0*ddds-4.0*dddp+dddd) tmpb=3.0*(dds-ddp) dtmpb=3.0*(ddds-dddp) hamil=lladmm*(lladmm*tmpa-tmpb)+dds dhamil(1)=2.0*(l*dlx+m*dmx)*(lladmm*tmpa-tmpb)+ddds*l + +lladmm*(2.0*(l*dlx+m*dmx)*tmpa+(lladmm*dtmpa-dtmpb)*l) dhamil(2)=2.0*(l*dly+m*dmy)*(lladmm*tmpa-tmpb)+ddds*m + +lladmm*(2.0*(l*dly+m*dmy)*tmpa+(lladmm*dtmpa-dtmpb)*m) dhamil(3)=2.0*(l*dlz+m*dmz)*(lladmm*tmpa-tmpb)+ddds*n + +lladmm*(2.0*(l*dlz+m*dmz)*tmpa+(lladmm*dtmpa-dtmpb)*n) return end c c This is a subroutine to compute the overlap integral between pz c orbital and dz2 orbital when the directional cosines of the two c atoms is l, m, and n. c c In pds the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third s c means sigma bonding (the magnetic quantum number for the two orbitals is 0, c otherwise the sps is 0). c c In pdp the first p means p orbital (angular quantum number is 1), c the second d means d orbital (angular quantum number is 2), and the third p c means sigma bonding (the magnetic quantum number for the two orbitals is 1 c or -1, otherwise the ppp is 0). c subroutine zzz(pds,dpds,pdp,dpdp,hamil,dhamil) implicit none double precision pds,dpds,pdp,dpdp,hamil,dhamil(3) double precision l,m,n,lladmm,llmimm,nn,sqrt3,tmp,dtmp double precision dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following common blocks give the directional cosines and some c combinations of the directional cosines, and the first derivatives of the c directional cosines, which are generated by a subroutine lmndlm. c common /lmn/ l,m,n,lladmm,llmimm,nn common /dlmn/ dlx,dly,dlz,dmx,dmy,dmz,dnx,dny,dnz c c The following codes uses Slater-Koster scheme to build Hamiltonian c Interaction elements. The reference: J.C. Slater and G.F. Koster, c Phys. Rev. 94, 1498-1524 (1954). Especially Table 1, pp. 1503. c c If you have to calculate the overlap integrel between dx2-y2 and px replace c pds and pdp with dps and dpp and then reverse the sign the results. c sqrt3=sqrt(3.0) tmp=-0.5*pds+sqrt3*pdp dtmp=-0.5*dpds+sqrt3*dpdp hamil=n*(nn*pds+lladmm*tmp) dhamil(1)=dnx*(nn*pds+lladmm*tmp)+n*((nn*dpds+lladmm*dtmp)*l + +2.0*(n*dnx*pds+(l*dlx+m*dmx)*tmp)) dhamil(2)=dny*(nn*pds+lladmm*tmp)+n*((nn*dpds+lladmm*dtmp)*m + +2.0*(n*dny*pds+(l*dly+m*dmy)*tmp)) dhamil(3)=dnz*(nn*pds+lladmm*tmp)+n*((nn*dpds+lladmm*dtmp)*n + +2.0*(n*dnz*pds+(l*dlz+m*dmz)*tmp)) return end