Методические указания к курсу "Атомная спектроскопия". Шунина В.А - 16 стр.

                                 16

 Module[{f,V1,V2},
 {f,V1,V2} = DerMatch[energy,Z,Fi,Rmin,Rmax,Rm,del]; Return[f]];

CPotential[Rd_,Rmin_Real,Rmax_Real,r_Real] :=
 Module[{a,b,Ro,t,res},
  a = (1/r)*NIntegrate[Rd /. x -> t,{t,Rmin,r},
    AccuracyGoal -> epsilon];
  b = NIntegrate[(Rd /. x -> t)/t,{t,r,Rmax},
    AccuracyGoal -> epsilon];
  Return[a + b]];

(* головная часть программы *)
t0 = AbsoluteTime[];
Z = 2.; Nocc = 2;
Rmin = 0.001; Rmax = 7.6;
Rm = 4.; del = 1.;
{R,P} = InitD[Z,Rmin,Rmax];
Np = Length[R];
emin = -1.2; emax = -0.8;
e0 = -99.; e = (emax + emin)/2.;
delta = 0.001;
eps = 0.001;
epsilon = 0.00001;
iter = 0;
StylePrint["         АТОМ ГЕЛИЯ: 1S","Output",
 CellFrame -> False,FontFamily -> "Courier", FontSize -> 12,
 FontColor -> RGBColor[0,0,1], FontWeight -> Bold,
 TextAlignment -> Left];
dash = "-----------------------------";
Print[dash]; Print[" итер.       E1s      время"];
Print[dash];
While[Abs[e - e0] > eps,
 t1 = AbsoluteTime[];
 iter = iter + 1; e0 = e; P0 = P; Rd = Nocc*P0^2;
 FiM = Table[{R[[i]], CPotential[Rd,Rmin,Rmax,R[[i]]]},{i,Np}];
 Fi = Interpolation[FiM][x];
 num = 0;
 For[energy = emin, energy <= emax, energy = energy + delta,
  en1 = energy; en2 = en1 + delta;
  f1 = Fmatch[en1]; f2 = Fmatch[en2];
  If[Sign[f1]*Sign[f2] < 0.,
   num = 1; en0 = (en1 + en2)/2.;
   {ren} = FindRoot[Fmatch[en],{en,{en0,en0 + 0.00001}}];
   e = en /. ren; Break[]]];
 {If[num == 0, Print["Решение не найдено :-("]; Break[]];
 {f,Pout,Pin} = DerMatch[e,Z,Fi,Rmin,Rmax,Rm,del];
 M = Table[{R[[i]],If[R[[i]] <= Rm,Pout /. x -> R[[i]],
  Pin /. x -> R[[i]]]},{i,Np}]; P = Interpolation[M][x];
 norm = NIntegrate[P^2, {x,Rmin,Rmax}, AccuracyGoal -> eps];
 norm = 1./Sqrt[Abs[norm]]; P = norm*P;
 t1 = AbsoluteTime[] - t1;
 Print[PaddedForm[iter, 3], PaddedForm[e, {11, 3}],
  PaddedForm[Round[t1], 8]]];