Mathematica programs to display results of summation of Møller-Plesset perturbation series as web-pages

Main program

(* Display results for each example of series in HTML - format *)

(* Clear variables and close open files *)
Clear["@"]; Off[Close::"spfile"]; Close /@ Streams[]; On[Close::"spfile"];
(* Options *) 
itest = 0; (* 1 for testing *)
newabc = True;  (* re - calculate parameters a, b, c *)
ifwrite = True;(* Allow writing to files *)
ifexport = True;(* Allow export of figures *)
newfigure = True;  (* re - create figure files *)
(* Directories *)
dirhtml = "C:\\html\\files\\umassd\\allen";
dirhome = "C:\\sergeev\\umassd\\math\\allen";
If[FileType[dirhtml] =!= Directory, 
    Print["Creating HTML-directory ", dirhtml]; CreateDirectory[dirhtml]];
(* Starting program *)
<< programs.m;
<< read.m;
<< indhead.m;
mmser = If[itest == 1, 1, mser];
    << indline.m;
    << head.m;
    << ctable.m;
    << cplot.m;
    << cplots.m;
    << errors.m;
    << sings3.m;
    << sngtable.m;
    << function.m;
    << foot.m,
    {nser, mmser}];
<< indfoot.m;
Off[Close::"spfile"]; Close /@ Streams[]; On[Close::"spfile"];


programs Useful programs
data Moller - Plesset series calculated by J. Olsen et al. J. Phys. Chem. 112, 9736 (2000)
read Reading data for Moller - Plesset series
indhead Printing head of list of examples
indline Initiation and printing a line of list of examples
head Printing head for each example
ctable Printing table of coefficients and partial sums for each example
cplot Plotting coefficients for each example
cplots Plotting scaled coefficients for each example
errors Plotting number of accurate digits as function of n
sings3 Location of singularities of diagonal quadratic and differential approximants
sngtable Table of singularities with their weights for quadratic and differential approximants
function Plotting the energy function found by summation of the series
foot Printing footer for each example
indfoot Printing footer of list of examples

Molecule - icon for Allen-dataBlankExamples of MP seriesBlankWork in UMass DartmouthWork in UMassDBlankWaste iconUnpublished reports

Designed by A. Sergeev.