{
 "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": []
  }
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