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Fixed overflow in Boys

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This commit is contained in:
Anthony Scemama 2020-03-27 17:58:50 +01:00
parent 4269327046
commit b3383ac523
3 changed files with 167 additions and 11 deletions
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2
Notebooks/SpVec.ipynb
View File

@ -1746,7 +1746,7 @@
"metadata": {
"celltoolbar": "Raw Cell Format",
"kernelspec": {
"display_name": "OCaml 4.07.1",
"display_name": "OCaml default",
"language": "OCaml",
"name": "ocaml-jupyter"
},

159
Notebooks/TemplateQCaml.ipynb Normal file
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@ -0,0 +1,159 @@
{
"cells": [
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"val png_image : string -> unit = <fun>\n"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"- : unit = ()\n",
"Findlib has been successfully loaded. Additional directives:\n",
" #require \"package\";; to load a package\n",
" #list;; to list the available packages\n",
" #camlp4o;; to load camlp4 (standard syntax)\n",
" #camlp4r;; to load camlp4 (revised syntax)\n",
" #predicates \"p,q,...\";; to set these predicates\n",
" Topfind.reset();; to force that packages will be reloaded\n",
" #thread;; to enable threads\n",
"\n",
"- : unit = ()\n"
]
},
{
"data": {
"text/plain": [
"val png_image : string -> Jupyter_notebook.display_id = <fun>\n"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"let png_image = print_endline ;;\n",
"\n",
"(* --------- *)\n",
"\n",
"#cd \"/home/scemama/QCaml\";;\n",
"#use \"topfind\";;\n",
"#require \"jupyter.notebook\";;\n",
"\n",
"let png_image name = \n",
" Jupyter_notebook.display_file ~base64:true \"image/png\" (\"Notebooks/images/\"^name)\n",
";;\n",
"\n",
"#require \"lacaml.top\";;\n",
"#require \"alcotest\";;\n",
"#require \"str\";;\n",
"#require \"bigarray\";;\n",
"#require \"zarith\";;\n",
"#require \"getopt\";;\n",
"#directory \"_build\";;\n",
"#directory \"_build/Basis\";;\n",
"#directory \"_build/CI\";;\n",
"#directory \"_build/MOBasis\";;\n",
"#directory \"_build/Nuclei\";;\n",
"#directory \"_build/Parallel\";;\n",
"#directory \"_build/Perturbation\";;\n",
"#directory \"_build/SCF\";;\n",
"#directory \"_build/Utils\";;\n"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"File Constants.cmo is not a bytecode object file.\n",
"File Util.cma is not a bytecode object file.\n",
"File Matrix.cmo is not a bytecode object file.\n",
"File Simulation.cmo is not a bytecode object file.\n",
"File Spindeterminant.cmo is not a bytecode object file.\n",
"File Determinant.cmo is not a bytecode object file.\n",
"File HartreeFock.cmo is not a bytecode object file.\n",
"File MOBasis.cmo is not a bytecode object file.\n",
"File F12CI.cmo is not a bytecode object file.\n"
]
}
],
"source": [
"#load \"Constants.cmo\";;\n",
"#load_rec \"Util.cma\";;\n",
"#load_rec \"Matrix.cmo\";;\n",
"#load_rec \"Simulation.cmo\";;\n",
"#load_rec \"Spindeterminant.cmo\";;\n",
"#load_rec \"Determinant.cmo\";;\n",
"#load_rec \"HartreeFock.cmo\";;\n",
"#load_rec \"MOBasis.cmo\";;\n",
"#load_rec \"F12CI.cmo\";;"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"#install_printer AngularMomentum.pp_string ;;\n",
"#install_printer Basis.pp ;;\n",
"#install_printer Charge.pp ;;\n",
"#install_printer Coordinate.pp ;;\n",
"#install_printer Vector.pp;;\n",
"#install_printer Matrix.pp;;\n",
"#install_printer Util.pp_float_2darray;;\n",
"#install_printer Util.pp_float_array;;\n",
"#install_printer Util.pp_matrix;;\n",
"#install_printer HartreeFock.pp ;;\n",
"#install_printer Fock.pp ;;\n",
"#install_printer MOClass.pp ;;\n",
"let pp_mo ppf t = MOBasis.pp ~start:1 ~finish:0 ppf t ;;\n",
"#install_printer pp_mo;;\n",
"(*\n",
"#install_printer DeterminantSpace.pp;;\n",
"*)\n",
"#install_printer SpindeterminantSpace.pp;;\n",
"#install_printer Bitstring.pp;;\n",
"\n",
"(* --------- *)\n",
"\n",
"open Lacaml.D\n"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "OCaml default",
"language": "OCaml",
"name": "ocaml-jupyter"
},
"language_info": {
"codemirror_mode": "text/x-ocaml",
"file_extension": ".ml",
"mimetype": "text/x-ocaml",
"name": "OCaml",
"nbconverter_exporter": null,
"pygments_lexer": "OCaml",
"version": "4.07.1"
}
},
"nbformat": 4,
"nbformat_minor": 4
}

17
Utils/Util.ml
View File

@ -209,29 +209,26 @@ let boys_function ~maxm t =
let result =
Array.init (maxm+1) (fun m -> 1. /. float_of_int (2*m+1))
in
(*
assert (abs_float t > 1.e-10);
*)
if t <> 0. then
begin
let power_t_inv = (maxm+maxm+1) in
try
let fmax =
let t_inv = sqrt (1. /. t) in
let n = float_of_int maxm in
let dm = 0.5 +. n in
let f = (pow t_inv (maxm+maxm+1) ) in
let f = (pow t_inv power_t_inv ) in
match classify_float f with
| FP_normal -> (incomplete_gamma dm t) *. 0.5 *. f
| FP_zero
| FP_subnormal -> 0.
| _ -> invalid_arg "zero_m overflow"
| _ -> raise Exit
in
let emt = exp (-. t) in
result.(maxm) <- fmax;
for n=maxm-1 downto 0 do
result.(n) <- ( (t+.t) *. result.(n+1) +. emt) *. result.(n)
done
end;
result
done;
result
with Exit -> result
end