{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Gamess(US) tutorial\n",
    "\n",
    "The `gamessus` module contains the `GamessUS` convenience class, which is python wrapper for running the [Gamess(US)](http://www.msg.ameslab.gov/GAMESS/) program with methods for writing input files, running the calculations and parsing the output files.  \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from chemtools.calculators.gamessus import GamessUS, GamessLogParser"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## GamessUS wrapper"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now we instantiate the object by calling `Gamess` with arguments corresponding to the local installation of GAMESS(US)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "gamess = GamessUS(exevar=\"GAMESS_EXE\",\n",
    "                version=\"00\",\n",
    "                runopts=[\"1\"],\n",
    "                scratch=\"/home/lmentel/scratch\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/home/lmentel/Programs/gamess-us-aug2016/rungms'"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.rungms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "inpstr = \"\"\" $CONTRL scftyp=rhf runtyp=energy maxit=30 mult=1 ispher=1\n",
    "     itol=30 icut=30 units=bohr cityp=guga qmttol=1.0e-8 $END\n",
    " $SYSTEM timlim=525600 mwords=100 $END\n",
    " $SCF dirscf=.false. $END\n",
    " $CIDRT iexcit=2 nfzc=0 ndoc=1 nval=27 group=d2h stsym=ag\n",
    "        mxnint=14307305 $END\n",
    " $GUGDIA prttol=1.0e-6 cvgtol=1.0e-10 $END\n",
    " $DATA\n",
    "H2 cc-pVTZ\n",
    "dnh 2\n",
    "\n",
    "H    1.00       0.000000       0.000000       0.700000\n",
    "S   3\n",
    "  1     33.8700000              0.0060680        \n",
    "  2      5.0950000              0.0453080        \n",
    "  3      1.1590000              0.2028220        \n",
    "S   1\n",
    "  1      0.3258000              1.0000000        \n",
    "S   1\n",
    "  1      0.1027000              1.0000000        \n",
    "P   1\n",
    "  1      1.4070000              1.0000000        \n",
    "P   1\n",
    "  1      0.3880000              1.0000000        \n",
    "D   1\n",
    "  1      1.0570000              1.0000000        \n",
    "\n",
    " $END\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Write the input file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "inpfile = \"h2_eq_pvtz_fci.inp\"\n",
    "with open(inpfile, 'w') as inp:\n",
    "    inp.write(inpstr)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Run the calculation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "logfile = gamess.run(inpfile)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'h2_eq_pvtz_fci.log'"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "logfile"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parsing the results\n",
    "\n",
    "`GamessUS` has only rudimentary parsing methods implemented for the purpouses of being compliant with basis set optimizer API, however there is a dedicated parser class implemented in `chemtools` called `GamessLogParser`. There is also a separate class wrapper to parsing and writing Gamess(US) input files, and another one for reading binary files produced during the calculation such as integral files and the dictionary file."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.accomplished(logfile)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-1.1329605255"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.parse(logfile, 'hf total energy')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-1.1723345936"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.parse(logfile, \"cisd total energy\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-0.039374068100000104"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.parse(logfile, \"correlation energy\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "82.0"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "gamess.parse(logfile, 'regexp', r'NUMBER OF CONFIGURATIONS\\s*=\\s*(\\d+)')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
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      "text/latex": [
       "\\begin{tabular}{|l|l|}\\hline\n",
       "{\\bf Software} & {\\bf Version} \\\\ \\hline\\hline\n",
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       "IPython & 6.2.1 \\\\ \\hline\n",
       "OS & Linux 4.9.0 4 amd64 x86\\_64 with debian 9.1 \\\\ \\hline\n",
       "chemtools & 0.8.4 \\\\ \\hline\n",
       "\\hline \\multicolumn{2}{|l|}{Mon Nov 27 19:27:43 2017 CET} \\\\ \\hline\n",
       "\\end{tabular}\n"
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       "Software versions\n",
       "Python 3.6.3 64bit [GCC 7.2.0]\n",
       "IPython 6.2.1\n",
       "OS Linux 4.9.0 4 amd64 x86_64 with debian 9.1\n",
       "chemtools 0.8.4\n",
       "Mon Nov 27 19:27:43 2017 CET"
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     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%version_information chemtools"
   ]
  }
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