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Merge branch 'master' of git.irsamc.ups-tlse.fr:scemama/StageYann

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Yann Damour 2020-05-14 09:29:32 +02:00
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{
"cells": [
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let png_image = print_endline ;;\n",
"\n",
"(* --------- *)\n",
"\n",
"(*Mettre le bon chemin ici *)\n",
"#cd \"/home/ydamour/QCaml\";;\n",
"\n",
"#use \"topfind\";;\n",
"#require \"jupyter.notebook\";;\n",
"\n",
"#require \"gnuplot\";;\n",
"let png_image name = \n",
" Jupyter_notebook.display_file ~base64:true \"image/png\" (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",
"\n",
"\n",
"#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\";;\n",
"\n",
"#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",
"(*\n",
"#install_printer DeterminantSpace.pp;;\n",
"#install_printer SpindeterminantSpace.pp;;\n",
"*)\n",
"#install_printer Bitstring.pp;;\n",
"let pp_mo ppf t = MOBasis.pp ~start:1 ~finish:0 ppf t ;;\n",
"#install_printer pp_mo;;\n",
"\n",
"\n",
"(* --------- *)\n",
"\n",
"open Lacaml.D"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let xyz_string =\n",
"\" 6\n",
"Hydrogen chain, d=1.8 Bohr\n",
"H -2.381297 0.000000 0.000000\n",
"H -1.428778 0.000000 0.000000\n",
"H -0.476259 0.000000 0.000000\n",
"H 0.476259 0.000000 0.000000\n",
"H 1.428778 0.000000 0.000000\n",
"H 2.381297 0.000000 0.000000\n",
"\"\n",
"\n",
"let basis_string = \n",
"\"\n",
"HYDROGEN\n",
"S 6\n",
"1 0.3552322122E+02 0.9163596281E-02\n",
"2 0.6513143725E+01 0.4936149294E-01\n",
"3 0.1822142904E+01 0.1685383049E+00\n",
"4 0.6259552659E+00 0.3705627997E+00\n",
"5 0.2430767471E+00 0.4164915298E+00\n",
"6 0.1001124280E+00 0.1303340841E+00\n",
"\n",
"\""
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let nuclei =\n",
" Nuclei.of_xyz_string xyz_string\n",
" \n",
"let basis = \n",
" Basis.of_nuclei_and_basis_string nuclei basis_string\n",
" \n",
"let simulation = \n",
" Simulation.make ~charge:0 ~multiplicity:1 ~nuclei basis\n",
" \n",
"let ao_basis = \n",
" Simulation.ao_basis simulation\n",
" \n",
"let hf = HartreeFock.make simulation\n",
"\n",
"let mo_basis = MOBasis.of_hartree_fock hf"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"let ci =\n",
" DeterminantSpace.fci_of_mo_basis mo_basis ~frozen_core:false\n",
" |> CI.make\n",
" \n",
"let ci_coef, ci_energy = Lazy.force ci.eigensystem "
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "OCaml 4.10.0",
"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": "4.10.0"
}
},
"nbformat": 4,
"nbformat_minor": 4
}