dft_tools/doc/tutorials/svo_vasp/svo_notebook.ipynb

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   "source": [
    "import matplotlib\n",
    "matplotlib.use(\"Pdf\")\n",
    "import matplotlib.pyplot as plt\n",
    "%matplotlib inline\n",
    "%config InlineBackend.figure_format = 'svg'\n",
    "\n",
    "# set matplotlib parameters\n",
    "params = {'backend': 'ps',\n",
    "          'axes.labelsize': 13,\n",
    "          'font.size': 13,\n",
    "          'legend.fontsize': 13,\n",
    "          'xtick.labelsize': 13,\n",
    "          'ytick.labelsize': 13,\n",
    "          'text.usetex': False,\n",
    "          'text.latex.preamble': \"\\\\usepackage{mathpazo}, \\\\usepackage{amsmath}\",\n",
    "          'font.family': 'sans-serif',\n",
    "          'font.sans-serif': ['Computer Modern Sans serif']}\n",
    "plt.rcParams.update(params)\n",
    "\n",
    "import warnings \n",
    "warnings.filterwarnings(\"ignore\") #ignore some matplotlib warnings\n",
    "\n",
    "# numpy\n",
    "import numpy as np\n",
    "\n",
    "# .. _svonotebook:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# DFT and projections"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from pytriqs.archive import HDFArchive"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "# import plovasp converter\n",
    "import triqs_dft_tools.converters.plovasp.converter as plo_converter\n",
    "# import VASPconverter\n",
    "from triqs_dft_tools.converters.vasp_converter import *\n",
    "# SumK\n",
    "from triqs_dft_tools.sumk_dft_tools import SumkDFTTools"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Read parameters:\n",
      "0  ->  {'m': 0, 'l': 2, 'isite': 2, 'label': 'dxy'}\n",
      "1  ->  {'m': 1, 'l': 2, 'isite': 2, 'label': 'dyz'}\n",
      "2  ->  {'m': 2, 'l': 2, 'isite': 2, 'label': 'dz2'}\n",
      "3  ->  {'m': 3, 'l': 2, 'isite': 2, 'label': 'dxz'}\n",
      "4  ->  {'m': 4, 'l': 2, 'isite': 2, 'label': 'dx2-y2'}\n",
      "  Found POSCAR, title line: SrVO3\n",
      "  Total number of ions: 5\n",
      "  Number of types: 3\n",
      "  Number of ions for each type: [1, 1, 3]\n",
      "\n",
      "    Total number of k-points: 729\n",
      "   Total number of tetrahedra: 4374\n",
      "eigvals from LOCPROJ\n",
      "\n",
      "  Spin: 1\n",
      "  Site: 2\n",
      "  Density matrix                                                Overlap\n",
      "   0.5878638   0.0015655  -0.0003729   0.0016028  -0.0000013       0.9294189  -0.0000079  -0.0000080  -0.0000079   0.0000001\n",
      "   0.0015655   0.5878216  -0.0001853  -0.0015606   0.0003205      -0.0000079   0.9294189  -0.0000041   0.0000080   0.0000068\n",
      "  -0.0003729  -0.0001853   0.5820729  -0.0001876   0.0000001      -0.0000080  -0.0000041   0.9715784  -0.0000036  -0.0000002\n",
      "   0.0016028  -0.0015606  -0.0001876   0.5878590  -0.0003219      -0.0000079   0.0000080  -0.0000036   0.9294189  -0.0000070\n",
      "  -0.0000013   0.0003205   0.0000001  -0.0003219   0.5820728       0.0000001   0.0000068  -0.0000002  -0.0000070   0.9715787\n",
      "\n",
      "  Generating 1 shell...\n",
      "\n",
      "    Shell         : 1\n",
      "    Orbital l     : 2\n",
      "    Number of ions: 1\n",
      "    Dimension     : 3\n",
      "Density matrix:\n",
      "  Site 1\n",
      "   0.3333155   0.0021688   0.0022148\n",
      "   0.0021688   0.3332635  -0.0021629\n",
      "   0.0022148  -0.0021629   0.3333096\n",
      "    trace:  0.999888560089083\n",
      "\n",
      "  Impurity density: 0.999888560089083\n",
      "\n",
      "Overlap:\n",
      "  Site 1\n",
      "[[ 1.  0. -0.]\n",
      " [ 0.  1.  0.]\n",
      " [-0.  0.  1.]]\n",
      "\n",
      "Local Hamiltonian:\n",
      "  Site 1\n",
      "   0.5635031   0.0007530   0.0007528\n",
      "   0.0007530   0.5635034  -0.0007530\n",
      "   0.0007528  -0.0007530   0.5635032\n",
      "\n",
      "Evaluating DOS...\n",
      "  Total number of states: [[[1.99711439 1.99526935 1.99688248]]]\n",
      "  Storing ctrl-file...\n",
      "  Storing PLO-group file 'vasp.pg1'...\n",
      "  Density within window: 0.9999735861893001\n"
     ]
    }
   ],
   "source": [
    "# Generate and store PLOs\n",
    "plo_converter.generate_and_output_as_text('plo.cfg', vasp_dir='./')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reading input from vasp.ctrl...\n",
      "{\n",
      "    \"ngroups\": 1,\n",
      "    \"nk\": 729,\n",
      "    \"ns\": 1,\n",
      "    \"nc_flag\": 0\n",
      "}\n",
      "\n",
      "  No. of inequivalent shells: 1\n"
     ]
    }
   ],
   "source": [
    "# create Converter\n",
    "Converter = VaspConverter(filename = 'vasp')\n",
    "# run the converter\n",
    "Converter.convert_dft_input()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "sk = SumkDFTTools(hdf_file='vasp.h5')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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