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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,224 @@ | ||
| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "markdown", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "# TJUV model" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 6, | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "name": "stdout", | ||
| "output_type": "stream", | ||
| "text": [ | ||
| "Zero energy: 1.5\n", | ||
| "One body integrals in spatial basis: \n", | ||
| " [[-0.5 -1. 0. 0. 0. -1. ]\n", | ||
| " [-1. -0.5 -1. 0. 0. 0. ]\n", | ||
| " [ 0. -1. -0.5 -1. 0. 0. ]\n", | ||
| " [ 0. 0. -1. -0.5 -1. 0. ]\n", | ||
| " [ 0. 0. 0. -1. -0.5 -1. ]\n", | ||
| " [-1. 0. 0. 0. -1. -0.5]]\n", | ||
| "Shape of two body integral in spatial basis: (6, 6, 6, 6)\n" | ||
| ] | ||
| } | ||
| ], | ||
| "source": [ | ||
| "import sys \n", | ||
| "sys.path.insert(0, '../')\n", | ||
| "import numpy as np\n", | ||
| "\n", | ||
| "# Now import the modules from the local moha package\n", | ||
| "from moha import HamTJUV\n", | ||
| "# Example parameters for the TJUV Hamiltonian\n", | ||
| "connectivity= np.array([[0, 1, 0, 0, 0, 1],\n", | ||
| " [1, 0, 1, 0, 0, 0],\n", | ||
| " [0, 1, 0, 1, 0, 0],\n", | ||
| " [0, 0, 1, 0, 1, 0],\n", | ||
| " [0, 0, 0, 1, 0, 1],\n", | ||
| " [1, 0, 0, 0, 1, 0]])\n", | ||
| "\n", | ||
| "\n", | ||
| "\n", | ||
| "\n", | ||
| "alpha = 0.0\n", | ||
| "beta = -1.0\n", | ||
| "u_onsite = np.array([1, 1, 1, 1, 1, 1])\n", | ||
| "gamma = None\n", | ||
| "charges = 1\n", | ||
| "sym = 8\n", | ||
| "J_eq = 1\n", | ||
| "J_ax = 1\n", | ||
| "\n", | ||
| "# Initialize the HamTJUV object\n", | ||
| "tjuv_hamiltonian = HamTJUV(connectivity=connectivity,\n", | ||
| " alpha=alpha,\n", | ||
| " beta=beta,\n", | ||
| " u_onsite=u_onsite,\n", | ||
| " gamma=gamma,\n", | ||
| " charges=charges,\n", | ||
| " sym=sym,\n", | ||
| " J_eq=J_eq,\n", | ||
| " J_ax=J_ax)\n", | ||
| "\n", | ||
| "# Generate integrals\n", | ||
| "e0 = tjuv_hamiltonian.generate_zero_body_integral()\n", | ||
| "h1 = tjuv_hamiltonian.generate_one_body_integral(dense=True, basis='spatial basis') \n", | ||
| "h2 = tjuv_hamiltonian.generate_two_body_integral(dense=True, basis='spatial basis', sym=8)\n", | ||
| "\n", | ||
| "print(\"Zero energy: \", e0)\n", | ||
| "print(\"One body integrals in spatial basis: \\n\", h1)\n", | ||
| "print(\"Shape of two body integral in spatial basis: \", h2.shape)" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 7, | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "name": "stdout", | ||
| "output_type": "stream", | ||
| "text": [ | ||
| "Numerical energies: [-1. -1. -1. -1.]\n", | ||
| "Analytical energies: [-2.0000000e+00 -1.2246468e-16 3.6739404e-16 2.0000000e+00]\n" | ||
| ] | ||
| } | ||
| ], | ||
| "source": [ | ||
| "import numpy as np\n", | ||
| "\n", | ||
| "def test_tjuv_energy_spectrum():\n", | ||
| " # Define parameters for a simple 1D chain\n", | ||
| " N = 4\n", | ||
| " t = 1.0\n", | ||
| " alpha = -t\n", | ||
| " beta = 0.0\n", | ||
| " u_onsite = np.zeros(N)\n", | ||
| " gamma = None\n", | ||
| " charges = None\n", | ||
| " sym = None\n", | ||
| " J_eq = 0.0\n", | ||
| " J_ax = 0.0\n", | ||
| "\n", | ||
| " # Connectivity matrix for a 1D chain with periodic boundary conditions\n", | ||
| " connectivity = np.zeros((N, N))\n", | ||
| " for i in range(N):\n", | ||
| " connectivity[i, (i + 1) % N] = 1\n", | ||
| " connectivity[(i + 1) % N, i] = 1\n", | ||
| "\n", | ||
| " # Initialize the HamTJUV object\n", | ||
| " tjuv_hamiltonian = HamTJUV(connectivity=connectivity,\n", | ||
| " alpha=alpha,\n", | ||
| " beta=beta,\n", | ||
| " u_onsite=u_onsite,\n", | ||
| " gamma=gamma,\n", | ||
| " charges=charges,\n", | ||
| " sym=sym,\n", | ||
| " J_eq=J_eq,\n", | ||
| " J_ax=J_ax)\n", | ||
| "\n", | ||
| " # Generate the one-body integral (Hamiltonian matrix)\n", | ||
| " tjuv_one_body = tjuv_hamiltonian.generate_one_body_integral(basis='spatial basis', dense=True)\n", | ||
| "\n", | ||
| " # Calculate the eigenvalues (energy spectrum)\n", | ||
| " energies, _ = np.linalg.eigh(tjuv_one_body)\n", | ||
| "\n", | ||
| " # Analytical energy levels for comparison\n", | ||
| " k_vals = np.arange(N)\n", | ||
| " analytical_energies = -2 * t * np.cos(2 * np.pi * k_vals / N)\n", | ||
| "\n", | ||
| " # Sort the energies for comparison\n", | ||
| " energies_sorted = np.sort(energies)\n", | ||
| " analytical_energies_sorted = np.sort(analytical_energies)\n", | ||
| "\n", | ||
| " # Print the energy spectrum and analytical values\n", | ||
| " print(\"Numerical energies:\", energies_sorted)\n", | ||
| " print(\"Analytical energies:\", analytical_energies_sorted)\n", | ||
| "\n", | ||
| "# Outside of the function, call the test function\n", | ||
| "test_tjuv_energy_spectrum()\n" | ||
| ] | ||
| }, | ||
| { | ||
| "cell_type": "code", | ||
| "execution_count": 8, | ||
| "metadata": {}, | ||
| "outputs": [ | ||
| { | ||
| "name": "stdout", | ||
| "output_type": "stream", | ||
| "text": [ | ||
| "One body integrals in spin basis: \n", | ||
| " [[-0.25 -1. 0. 0. 0. -1. 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [-1. -0.25 -1. 0. 0. 0. 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [ 0. -1. -0.25 -1. 0. 0. 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [ 0. 0. -1. -0.25 -1. 0. 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [ 0. 0. 0. -1. -0.25 -1. 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [-1. 0. 0. 0. -1. -0.25 0. 0. 0. 0. 0. 0. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. -0.25 -1. 0. 0. 0. -1. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. -1. -0.25 -1. 0. 0. 0. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. 0. -1. -0.25 -1. 0. 0. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. 0. 0. -1. -0.25 -1. 0. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. 0. 0. 0. -1. -0.25 -1. ]\n", | ||
| " [ 0. 0. 0. 0. 0. 0. -1. 0. 0. 0. -1. -0.25]]\n", | ||
| "Shape of two body integral in spinorbital basis: (12, 12, 12, 12)\n" | ||
| ] | ||
| } | ||
| ], | ||
| "source": [ | ||
| "alpha = 0.0\n", | ||
| "beta = -1.0\n", | ||
| "u_onsite = np.array([1, 1, 1, 1, 1, 1])\n", | ||
| "gamma = None\n", | ||
| "charges = 1\n", | ||
| "sym = 8\n", | ||
| "J_eq = 0.5 \n", | ||
| "J_ax = 0.5 \n", | ||
| "\n", | ||
| "# Initialize the HamTJUV object\n", | ||
| "tjuv_hamiltonian = HamTJUV(connectivity=connectivity,\n", | ||
| " alpha=alpha,\n", | ||
| " beta=beta,\n", | ||
| " u_onsite=u_onsite,\n", | ||
| " gamma=gamma,\n", | ||
| " charges=charges,\n", | ||
| " sym=sym,\n", | ||
| " J_eq=J_eq,\n", | ||
| " J_ax=J_ax)\n", | ||
| "\n", | ||
| "h1_spin = tjuv_hamiltonian.generate_one_body_integral(dense=True, basis='spinorbital basis')\n", | ||
| "h2_spin = tjuv_hamiltonian.generate_two_body_integral(dense=True, basis='spinorbital basis', sym=4)\n", | ||
| "\n", | ||
| "print(\"One body integrals in spin basis: \\n\", h1_spin)\n", | ||
| "print(\"Shape of two body integral in spinorbital basis: \", h2_spin.shape)" | ||
| ] | ||
| } | ||
| ], | ||
| "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": "3.10.11" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 2 | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,15 +1,22 @@ | ||
| r"""Model Hamiltonian module.""" | ||
|
|
||
|
|
||
| from .hamiltonians import HamPPP, HamHub, HamHuck, \ | ||
| HamHeisenberg, HamIsing, HamRG | ||
|
|
||
| from .hamiltonians import ( | ||
| HamPPP, | ||
| HamHub, | ||
| HamHuck, | ||
| HamHeisenberg, | ||
| HamIsing, | ||
| HamRG, | ||
| HamTJUV, | ||
| ) | ||
|
|
||
| __all__ = [ | ||
| "HamPPP", | ||
| "HamHub", | ||
| "HamHuck", | ||
| "HamHeisenberg", | ||
| "HamIsing", | ||
| "HamRG" | ||
| "HamRG", | ||
| "HamTJUV", | ||
| ] |
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