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 "cells": [
  {
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   "source": [
    "# Molpro tutorial\n",
    "\n",
    "The `molpro` module contains the `Molpro` convenience class, which is python wrapper for running the [Molpro] program with methods for writing input files, running the calculations and parsing the output files.  \n",
    "\n",
    "[Molpro]: https://www.molpro.net/"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "from chemtools.calculators.molpro import Molpro"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Molpro wrapper\n",
    "\n",
    "`Molpro` object can be created by either providing the path to the molpro executable with `executable` keyword argument or name of the environmental variable holding the path through `exevar`."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "molpro = Molpro(exevar=\"MOLPRO_EXE\",\n",
    "                runopts=[\"-s\", \"-n\", \"1\"],\n",
    "                scratch=\"/home/lmentel/scratch\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now we can write some sample molpro input and run in from python using the `Molpro` object created earlier."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "inpstr = '''***,H2O finite field calculations\n",
    "r=1.85,theta=104                !set geometry parameters\n",
    "geometry={O;                    !z-matrix input\n",
    "H1,O,r;\n",
    "H2,O,r,H1,theta}\n",
    "\n",
    "basis=avtz                      !define default basis\n",
    "\n",
    "hf\n",
    "ccsd(t)\n",
    "'''\n",
    "\n",
    "with open('h2o.inp', 'w') as finp:\n",
    "    finp.write(inpstr)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "`run` method runs the job and returns the ouput file name"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "output = molpro.run('h2o.inp')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'h2o.out'"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "output"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parsing the results\n",
    "\n",
    "To check if the calculation finished without errors you can use `accomplished` method"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molpro.accomplished(output)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-76.058288041466"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molpro.parse(output, 'hf total energy')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "molpro.parse(output, 'mp2 total energy')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-76.341780640047"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molpro.parse(output, 'ccsd(t) total energy')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "8.99162654"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molpro.parse(output, 'regexp', regularexp=r'NUCLEAR REPULSION ENERGY\\s*(-?\\d+\\.\\d+)')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
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       "\\hline \\multicolumn{2}{|l|}{Mon Nov 27 16:49:17 2017 CET} \\\\ \\hline\n",
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       "Software versions\n",
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   "source": [
    "%version_information chemtools"
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