{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "### O_2 LDA" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " iter Total Energy HOMO Eigenvalue Res \n", "\n", "----------------------------------------------------------- \n", "\n", " 1 -209.13991 -3.72546e-01 +1.00000e+00\n", " 2 -201.12253 -5.20905e-01 +3.98632e-02\n", " 3 -193.50441 -6.26693e-01 +3.93692e-02\n", " 4 -186.97029 -7.17534e-01 +3.49474e-02\n", " 5 -181.38677 -7.95452e-01 +3.07824e-02\n", " 6 -176.61573 -8.61736e-01 +2.70137e-02\n", " 7 -172.53687 -9.17709e-01 +2.36405e-02\n", " 8 -169.04783 -9.64692e-01 +2.06394e-02\n", " 9 -166.06178 -1.00393e+00 +1.79815e-02\n", " 10 -163.50502 -1.03657e+00 +1.56372e-02\n", " 11 -161.31489 -1.06360e+00 +1.35767e-02\n", " 12 -159.43805 -1.08590e+00 +1.17716e-02\n", " 13 -157.82905 -1.10424e+00 +1.01946e-02\n", " 14 -156.44913 -1.11926e+00 +8.82029e-03\n", " 15 -155.26289 -1.11971e+00 +7.64015e-03\n", " 16 -154.21904 -1.14202e+00 +6.76865e-03\n", " 17 -153.35367 -1.14994e+00 +5.64299e-03\n", " 18 -152.60769 -1.15633e+00 +4.88821e-03\n", " 19 -151.96646 -1.16143e+00 +4.21954e-03\n", " 20 -151.40975 -1.16547e+00 +2.03707e-02\n", " 21 -150.78964 -1.16454e+00 +4.11242e-03\n", " 22 -150.43080 -1.16476e+00 +2.50885e-03\n", " 23 -150.18831 -1.17285e+00 +2.08325e-03\n", " 24 -149.88314 -1.17421e+00 +2.03602e-03\n", " 25 -149.62090 -1.17530e+00 +1.75270e-03\n", " 26 -149.39481 -1.17607e+00 +1.51338e-03\n", " 27 -149.19977 -1.17661e+00 +1.30723e-03\n", " 28 -149.03143 -1.17694e+00 +1.14984e-03\n", " 29 -148.88606 -1.17713e+00 +1.01961e-03\n", " 30 -148.76047 -1.17720e+00 +9.04154e-04\n", " 31 -148.65190 -1.17718e+00 +8.01792e-04\n", " 32 -148.55800 -1.17709e+00 +7.11035e-04\n", " 33 -148.47676 -1.17695e+00 +6.30566e-04\n", " 34 -148.40642 -1.17678e+00 +5.59219e-04\n", " 35 -148.34550 -1.17658e+00 +4.95956e-04\n", " 36 -148.29271 -1.17637e+00 +4.39861e-04\n", " 37 -148.24694 -1.17615e+00 +3.90117e-04\n", " 38 -148.20724 -1.17593e+00 +3.46004e-04\n", " 39 -148.17279 -1.17571e+00 +3.06882e-04\n", " 40 -148.14288 -1.17550e+00 +2.72188e-04\n", " 41 -148.11690 -1.17529e+00 +2.41420e-04\n", " 42 -148.09432 -1.17509e+00 +2.14132e-04\n", " 43 -148.07469 -1.17490e+00 +1.89930e-04\n", " 44 -148.05762 -1.17473e+00 +1.68464e-04\n", " 45 -148.04277 -1.17456e+00 +1.49424e-04\n", " 46 -148.02984 -1.17441e+00 +1.32534e-04\n", " 47 -148.01858 -1.17426e+00 +1.17552e-04\n", " 48 -148.00878 -1.17413e+00 +1.04261e-04\n", " 49 -148.00023 -1.17400e+00 +9.24698e-05\n", " 50 -147.99278 -1.17389e+00 +8.20077e-05\n", " 51 -147.98628 -1.17378e+00 +7.27236e-05\n", " 52 -147.98062 -1.17369e+00 +6.44838e-05\n", " 53 -147.97567 -1.17360e+00 +5.71691e-05\n", " 54 -147.97135 -1.17352e+00 +5.06739e-05\n", " 55 -147.96759 -1.17345e+00 +4.49041e-05\n", " 56 -147.96429 -1.17338e+00 +3.97762e-05\n", " 57 -147.96142 -1.17332e+00 +3.52154e-05\n", " 58 -147.95891 -1.17327e+00 +3.11555e-05\n", " 59 -147.95671 -1.17322e+00 +2.75372e-05\n", " 60 -147.95479 -1.17317e+00 +2.43085e-05\n", " 61 -147.95311 -1.17313e+00 +2.14232e-05\n", " 62 -147.95165 -1.17309e+00 +1.88417e-05\n", " 63 -147.95036 -1.17306e+00 +1.65305e-05\n", " 64 -147.94924 -1.17303e+00 +1.44625e-05\n", " 65 -147.94826 -1.17300e+00 +1.26173e-05\n", " 66 -147.94740 -1.17298e+00 +1.09793e-05\n", " 67 -147.94665 -1.17295e+00 +9.53651e-06\n", " Total Energy: -147.94664735258655\n" ] } ], "source": [ "import numpy as np\n", "from CADMium import Psgrid\n", "from CADMium import Kohnsham\n", "\n", "#Distance of the nucley from grid center\n", "a = 2.27296258 / 2\n", "\n", "#Nuclear charges on centers AB\n", "Za = 8\n", "Zb = 8\n", "\n", "#Set polaization. 1 Unpolarized, 2 Polarized\n", "pol = 1\n", "\n", "Nmo = [[5], [3]]\n", "N = [[10],[6]]\n", "\n", "optKS = {\n", " \"interaction_type\" : \"dft\",\n", " \"SYM\" : False,\n", " \"FRACTIONAL\" : False,\n", " }\n", "\n", "#Grid Options\n", "NP = 7 #Number of points per block\n", "NM = [16,16] #Number of blocks [angular, radial]\n", "L = np.arccosh(10./a) #Maximum radial coordinate value\n", "loc = np.array(range(-4,5)) #Non inclusive on upper bound\n", "\n", "#Create and initialize grid object\n", "grid = Psgrid(NP, NM, a, L, loc)\n", "grid.initialize()\n", "\n", "#Kohn Sham object\n", "KS = Kohnsham(grid, Za, Zb, pol, Nmo, N, optKS)\n", "KS.scf({\n", " \"alpha\" : 0.1\n", " })\n", "\n", "print(f\" Total Energy: {KS.E.E}\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Compare againts CCCBDB Energy: Etot = -149.650890" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "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": "3.8.5" } }, "nbformat": 4, "nbformat_minor": 4 }