{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2",
   "metadata": {},
   "source": [
    "# Wannier90\n",
    "\n",
    "## Visualizing the WorkGraph Builder\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "9db8ed4f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "        <iframe\n",
       "            width=\"100%\"\n",
       "            height=\"600px\"\n",
       "            src=\"html/wannier90_workgraph0.html\"\n",
       "            frameborder=\"0\"\n",
       "            allowfullscreen\n",
       "            \n",
       "        ></iframe>\n",
       "        "
      ],
      "text/plain": [
       "<IPython.lib.display.IFrame at 0x72a6bd7b6a50>"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from workgraph_collections.gpaw.wannier90 import wannier90_workgraph\n",
    "\n",
    "task = wannier90_workgraph.TaskCls()\n",
    "task.to_html()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9e6360d8",
   "metadata": {},
   "source": [
    "## Visualizing the WorkGraph"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "01bedd69",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "        <iframe\n",
       "            width=\"100%\"\n",
       "            height=\"600px\"\n",
       "            src=\"html/Wannier90.html\"\n",
       "            frameborder=\"0\"\n",
       "            allowfullscreen\n",
       "            \n",
       "        ></iframe>\n",
       "        "
      ],
      "text/plain": [
       "<IPython.lib.display.IFrame at 0x72a6bd634a10>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from workgraph_collections.gpaw.wannier90 import wannier90_workgraph\n",
    "\n",
    "wg = wannier90_workgraph()\n",
    "wg.to_html()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "efa095d0",
   "metadata": {},
   "source": [
    "## Example: GaAs band structure\n",
    "### Prepare the inputs and submit the workflow\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "8ee799d2-0b5b-4609-957f-6b3f2cd451f0",
   "metadata": {},
   "outputs": [],
   "source": [
    "from aiida import load_profile\n",
    "from ase import Atoms\n",
    "from ase.build import bulk\n",
    "from gpaw import FermiDirac, PW\n",
    "\n",
    "load_profile()\n",
    "\n",
    "cell = bulk('Ga', 'fcc', a=5.68).cell\n",
    "atoms = Atoms('GaAs', cell=cell, pbc=True,\n",
    "          scaled_positions=((0, 0, 0), (0.25, 0.25, 0.25)))\n",
    "\n",
    "wg = wannier90_workgraph()\n",
    "wg.name = 'GPAW Wannier90: GaAs'\n",
    "wg.tasks[\"scf\"].set({\"atoms\": atoms,\n",
    "                     \"seed\": \"GaAs\",\n",
    "                     \"kpts\": {'size': (2, 2, 2), 'gamma': True},\n",
    "                     \"kwargs\": {\n",
    "                        \"mode\": PW(600),\n",
    "                        \"xc\": 'LDA',\n",
    "                        \"occupations\": FermiDirac(width=0.01),\n",
    "                        \"convergence\": {'density': 1.e-6},\n",
    "                        \"txt\": 'gs_GaAs.txt'\n",
    "                        }\n",
    "                     })\n",
    "wg.tasks[\"wannier90\"].set({\n",
    "    \"seed\": \"GaAs\",\n",
    "    \"binary\": '/home/wang_x3/apps/miniconda3/envs/qe-7.2/bin/wannier90.x',\n",
    "    \"wannier_plot\": True,\n",
    "    \"kwargs\": {\n",
    "        \"bands\": range(4),\n",
    "        \"orbitals_ai\": [[], [0, 1, 2, 3]]\n",
    "    }\n",
    "})\n",
    "wg.submit()\n"
   ]
  }
 ],
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