{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=600x200 at 0x7F96442EFB70>"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "from psikit import Sapt\n",
    "\n",
    "w1 = Chem.MolFromMolFile('water1.mol', removeHs=False)\n",
    "w2 = Chem.MolFromMolFile('water2.mol', removeHs=False)\n",
    "Draw.MolsToGridImage([w1,w2])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "sapt = Sapt()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "sapt.monomer1_from_molfile('water1.mol')\n",
    "sapt.monomer2_from_molfile('water2.mol')\n",
    "sapt.make_dimer()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "Initializing SAPT object...\n",
      "\n",
      "RHF for monomer A finished in 0.55 seconds.\n",
      "RHF for monomer B finished in 0.52 seconds.\n",
      "Building ERI tensor...\n",
      "...built ERI tensor in 3.180 seconds.\n",
      "Size of the ERI tensor is 0.36 GB, 82 basis functions.\n",
      "\n",
      "...finished initializing SAPT object in  4.49 seconds.\n",
      "\n",
      "Starting electrostatics...\n",
      "...electrostatics took a total of  0.17 seconds.\n",
      "\n",
      "Starting exchange...\n",
      "...exchange took a total of  0.63 seconds.\n",
      "\n",
      "Starting dispersion...\n",
      "...dispersion took a total of  8.92 seconds.\n",
      "\n",
      "Starting induction...\n",
      "Ind20,r (A<-B)           -2.95216090 mH       -1.85250753 kcal/mol\n",
      "Ind20,r (A->B)           -1.37852223 mH       -0.86503511 kcal/mol\n",
      "Exch-Ind20,r (A<-B)       1.41545280 mH        0.88820937 kcal/mol\n",
      "Exch-Ind20,r (A->B)       0.88580457 mH        0.55585034 kcal/mol\n",
      "...induction took a total of  15.90 seconds.\n",
      "\n",
      "SAPT0 Results\n",
      "----------------------------------------------------------------------\n",
      "Exch10 (S^2)             10.53844851 mH        6.61297129 kcal/mol\n",
      "Elst10                  -13.02830646 mH       -8.17537956 kcal/mol\n",
      "Disp20                   -3.42996225 mH       -2.15233218 kcal/mol\n",
      "Exch-Disp20               0.61399531 mH        0.38528758 kcal/mol\n",
      "Ind20,r                  -4.33068313 mH       -2.71754264 kcal/mol\n",
      "Exch-Ind20,r              2.30125737 mH        1.44405971 kcal/mol\n",
      "----------------------------------------------------------------------\n",
      "Total SAPT0              -7.33525065 mH       -4.60293580 kcal/mol\n"
     ]
    }
   ],
   "source": [
    "res = sapt.run_sapt()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(-0.007335250653651768, 0.010538448513184471, -0.013028306455483696, -0.0034299622542766023, 0.0006139953072061937, -0.004330683131344517, 0.0023012573670623832)\n"
     ]
    }
   ],
   "source": [
    "print(res)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.3"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}