QCaml/Notebooks/F12_matrix.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Test of F12 matrix elements"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "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"
     ]
    }
   ],
   "source": [
    "#cd \"/home/scemama/QCaml\";;\n",
    "#use \"topfind\";;\n",
    "#require \"jupyter.notebook\";;\n",
    "\n",
    "#require \"lacaml\";;\n",
    "#require \"alcotest\";;\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",
    "#load \"Constants.cmo\";;\n",
    "#load_rec \"Util.cma\";;\n",
    "#load_rec \"Matrix.cmo\";;\n",
    "#load_rec \"Simulation.cmo\";;\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Simulation\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "File \"[12]\", line 3, characters 4-22:\n",
      "Warning 26: unused variable aux_basis_filename.\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "- : Simulation.t = <abstr>\n"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "let basis_file  = \"/home/scemama/qp2/data/basis/6-31g\" in\n",
    "          \n",
    "let aux_basis_filename = \"/home/scemama/qp2/data/basis/cc-pvdz\" in\n",
    "  \n",
    "let nuclei_file = \"be.xyz\" in\n",
    "  \n",
    "let charge = 0 in\n",
    "\n",
    "let multiplicity = 1 in\n",
    "\n",
    "let f12 = F12factor.gaussian_geminal 1.0 in\n",
    "\n",
    "let simulation =\n",
    "  Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file \n",
    "in\n",
    "simulation\n",
    "  \n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'version' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-10-605b5d1778ad>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mversion\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[0;31mNameError\u001b[0m: name 'version' is not defined"
     ]
    }
   ],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "\n",
    "\n"
   ]
  }
 ],
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