{
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  {
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   "id": "b11ce980",
   "metadata": {},
   "source": [
    "# Quantum mechanics with BraketLab\n",
    "\n",
    "<b>Author</b> Audun Skau Hansen <a href=\"mailto:a.s.hansen@kjemi.uio.no\">✉️</a> \n",
    "\n",
    "The Hylleraas Centre for Quantum Molecular Sciences, 2022\n",
    "\n",
    "---"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d9bf3f14",
   "metadata": {},
   "source": [
    "## Overview\n",
    "\n",
    "This is a brief tutorial on some main functionality of BraketLab. The goal is to make you comfortable with using the software to solve exercises in the coming sessions. Check out the <a href=\"https://audunsh.github.io/braketlab/\">full documentation</a> for a more in-depth introduction."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c6fc3f30",
   "metadata": {},
   "source": [
    "## A baby leap\n",
    "\n",
    "Let's just jump into the fun:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "d44b0693",
   "metadata": {},
   "outputs": [
    {
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      "text/plain": [
       "BraketView(ao=[1], fragment_shader='uniform vec3 user_color;\\nuniform float time;\\n\\nvarying vec2 vUv;\\nvaryin…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import braketlab as bk\n",
    "import numpy as np\n",
    "\n",
    "# make some kets\n",
    "p1 = bk.basisbank.get_gto(1.0, 4,-2, position = np.array([-.2,0,0]))\n",
    "p2 = bk.basisbank.get_gto(1.0, 4,-1, position = np.array([-.1,0,0]))\n",
    "p3 = bk.basisbank.get_gto(1.0, 4, 0, position = np.array([ .0,0,0]))\n",
    "p4 = bk.basisbank.get_gto(1.0, 4, 1, position = np.array([ .1,0,0]))\n",
    "p5 = bk.basisbank.get_gto(1.0, 4, 2, position = np.array([ .2,0,0]))\n",
    "\n",
    "# set some energies\n",
    "p1.energy = [.5]\n",
    "p2.energy = [.6]\n",
    "p3.energy = [.7]\n",
    "p4.energy = [.8]\n",
    "p5.energy = [.9]\n",
    "\n",
    "# display the sum of the kets\n",
    "(p1+p2+p3+p4+p5).view()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "5ff80629",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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