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Merge pull request #79 from freude/develop
This large commit includes new docs, significant code refactoring and…
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,128 @@ | ||
| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [ | ||
| "import matplotlib.pyplot as plt\n", | ||
| "import numpy as np\n", | ||
| "import tb" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 5, | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "ename": "AttributeError", | ||
| "evalue": "'module' object has no attribute 'surface_greens_function'", | ||
| "output_type": "error", | ||
| "traceback": [ | ||
| "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", | ||
| "\u001b[0;31mAttributeError\u001b[0m Traceback (most recent call last)", | ||
| "\u001b[0;32m<ipython-input-5-84b267da0084>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m()\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 27\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mE\u001b[0m \u001b[0;32min\u001b[0m \u001b[0menergy\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 28\u001b[0;31m \u001b[0mL\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mR\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0m_\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0m_\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0m_\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mtb\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0msurface_greens_function\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mE\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mh_l\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mh_0\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mh_r\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 29\u001b[0m \u001b[0;31m# L, R = surface_greens_function_poles_Shur(E, h_l, h_0, h_r)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 30\u001b[0m \u001b[0msgf_l\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mL\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", | ||
| "\u001b[0;31mAttributeError\u001b[0m: 'module' object has no attribute 'surface_greens_function'" | ||
| ] | ||
| } | ||
| ], | ||
| "source": [ | ||
| "eps0 = 1\n", | ||
| "eps_h = 1\n", | ||
| "c = 1\n", | ||
| "\n", | ||
| "omega = np.linspace(1, 5, 100)\n", | ||
| "k = eps_h * omega ** 2 / (c**2)\n", | ||
| "\n", | ||
| "d = 10\n", | ||
| "R = 1\n", | ||
| "V = 4 * np.pi * R ** 3\n", | ||
| "omega_p = 1\n", | ||
| "\n", | ||
| "# Drude model for particle\n", | ||
| "\n", | ||
| "alpha = 1 / (eps0 * V) * (1.0/3.0 - omega **2 / omega_p ** 2)\n", | ||
| "losses = 1j * k ** 2 / (6 * np.pi * eps0)\n", | ||
| "\n", | ||
| "# interparticle coupling\n", | ||
| "\n", | ||
| "def A1(om, n):\n", | ||
| " k = eps_h * om ** 2 / (c**2)\n", | ||
| " return np.exp(1j*k*np.abs(n*d))/(4.0*np.pi*eps0*np.abs(n*d))*(k**2)\n", | ||
| " \n", | ||
| "def A2(om, n): \n", | ||
| " k = eps_h * om ** 2 / (c**2)\n", | ||
| " return np.exp(1j*k*np.abs(n*d))/(4.0*np.pi*eps0*np.abs(n*d))*(1.0/((n*d)**2)-1j*k/np.abs(n*d))\n", | ||
| "\n", | ||
| "\n", | ||
| "x = tb.Atom('x')\n", | ||
| "x.add_orbital('s', E_x)\n", | ||
| "\n", | ||
| "y = tb.Atom('y')\n", | ||
| "y.add_orbital('s', E_x)\n", | ||
| "\n", | ||
| "z = tb.Atom('z')\n", | ||
| "z.add_orbital('s', E_x)\n", | ||
| "\n", | ||
| "tb.Atom.orbital_sets = {'x': ax, 'y': ay,'z': az}\n", | ||
| "\n", | ||
| "tb.set_tb_params(PARAMS_x_x={'ss_sigma': A1-A2},\n", | ||
| " PARAMS_y_y={'ss_sigma': A1-A2},\n", | ||
| " PARAMS_z_z={'ss_sigma': 2*A2})\n", | ||
| "\n", | ||
| "xyz_file = \"\"\"1\n", | ||
| "H cell\n", | ||
| "x1 0.0000000000 0.0000000000 0.0000000000\n", | ||
| "y1 0.0000000000 1.0000000000 0.0000000000\n", | ||
| "z1 0.0000000000 2.0000000000 0.0000000000\n", | ||
| "\"\"\"\n", | ||
| "\n", | ||
| "h = tb.Hamiltonian(xyz=xyz_file, nn_distance=1.1)\n", | ||
| "h.initialize()\n", | ||
| "h.set_periodic_bc([[0, 0, 1.0]])\n", | ||
| "h_l, h_0, h_r = h.get_hamiltonians()\n", | ||
| "\n", | ||
| "energy = np.linspace(-3.0, 1.5, 700)\n", | ||
| "\n", | ||
| "sgf_l = []\n", | ||
| "sgf_r = []\n", | ||
| "\n", | ||
| "for E in energy:\n", | ||
| " L, R, _, _, _ = tb.surface_greens_function(E, h_l, h_0, h_r)\n", | ||
| " # L, R = surface_greens_function_poles_Shur(E, h_l, h_0, h_r)\n", | ||
| " sgf_l.append(L)\n", | ||
| " sgf_r.append(R)\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": null, | ||
| "metadata": {}, | ||
| "outputs": [], | ||
| "source": [] | ||
| } | ||
| ], | ||
| "metadata": { | ||
| "kernelspec": { | ||
| "display_name": "Python 2", | ||
| "language": "python", | ||
| "name": "python2" | ||
| }, | ||
| "language_info": { | ||
| "codemirror_mode": { | ||
| "name": "ipython", | ||
| "version": 2 | ||
| }, | ||
| "file_extension": ".py", | ||
| "mimetype": "text/x-python", | ||
| "name": "python", | ||
| "nbconvert_exporter": "python", | ||
| "pygments_lexer": "ipython2", | ||
| "version": "2.7.12" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 2 | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,6 @@ | ||
| { | ||
| "cells": [], | ||
| "metadata": {}, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 2 | ||
| } |
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