Pariser parr

.github/workflows/main.yml

@@ -6,9 +6,13 @@ name: CI
 on:
   # Triggers the workflow on push or pull request events but only for the main branch
   push:
-    branches: [ main ]
+    branches:
+      - main
+      - PariserParr
   pull_request:
-    branches: [ main ]
+    branches:
+      - main
+      - PariserParr
 
   # Allows you to run this workflow manually from the Actions tab
   workflow_dispatch:

examples/Ising.ipynb

@@ -23,25 +23,25 @@
    "source": [
     "## Defining Heisenberg Model\n",
     "There are two ways to define the Heisenberg model using the Model Hamiltonian Package:\n",
-    "1. Using the connectivity of the lattice and providing the exchange couplings, $J^{ax}$, $J^{eq}$ , and $\\mu$ as a float numbers;\n",
+    "1. Using the adjacency of the lattice and providing the exchange couplings, $J^{ax}$, $J^{eq}$ , and $\\mu$ as a float numbers;\n",
     "2. Providing exchange couplings, $J^{ax}$, $J^{eq}$ , and $\\mu$ explicitly as numpy arrays;\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [],
    "source": [
     "# import libraries\n",
     "import numpy as np\n",
     "from moha import HamHeisenberg\n",
     "\n",
-    "# Defining the Hamiltonian using connectivity matrix\n",
+    "# Defining the Hamiltonian using adjacency matrix\n",
     "# For example, consider 6x6 lattice with periodic boundary condition\n",
     "\n",
-    "# Define the connectivity matrix\n",
-    "connectivity = np.array([[0, 1, 0, 0, 0, 1],\n",
+    "# Define the adjacency matrix\n",
+    "adjacency = 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",
@@ -54,12 +54,12 @@
     "mu = 0\n",
     "\n",
     "# Define the Hamiltonian\n",
-    "ham = HamHeisenberg(connectivity=connectivity, J_eq=J_eq, J_ax=J_ax, mu=mu)"
+    "ham = HamHeisenberg(adjacency=adjacency, J_eq=J_eq, J_ax=J_ax, mu=mu)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -110,7 +110,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -190,14 +190,14 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Ground state energy per electron: -0.3564972638984237\n"
+      "Ground state energy per electron: -0.35649726389842346\n"
      ]
     }
    ],
@@ -277,14 +277,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Ground state energy per electron: -0.35649726389842346\n"
+     "ename": "ModuleNotFoundError",
+     "evalue": "No module named 'pyscf'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[1;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
+      "Cell \u001b[1;32mIn[11], line 1\u001b[0m\n\u001b[1;32m----> 1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpyscf\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m fci\n\u001b[0;32m      3\u001b[0m \u001b[38;5;66;03m# Constructing the XXZ Hamiltonian using the HamHeisenberg class\u001b[39;00m\n\u001b[0;32m      4\u001b[0m \n\u001b[0;32m      5\u001b[0m \u001b[38;5;66;03m# Define the Hamiltonian parameters\u001b[39;00m\n\u001b[0;32m      6\u001b[0m adjacency \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39mzeros((L, L))\n",
+      "\u001b[1;31mModuleNotFoundError\u001b[0m: No module named 'pyscf'"
      ]
     }
    ],
@@ -294,13 +298,13 @@
     "# Constructing the XXZ Hamiltonian using the HamHeisenberg class\n",
     "\n",
     "# Define the Hamiltonian parameters\n",
-    "connectivity = np.zeros((L, L))\n",
-    "connectivity[np.arange(L-1), np.arange(L-1)+1] = 1\n",
-    "connectivity[0, -1] = 1\n",
-    "connectivity += connectivity.T\n",
+    "adjacency = np.zeros((L, L))\n",
+    "adjacency[np.arange(L-1), np.arange(L-1)+1] = 1\n",
+    "adjacency[0, -1] = 1\n",
+    "adjacency += adjacency.T\n",
     "\n",
     "# Define the Hamiltonian\n",
-    "ham = HamHeisenberg(connectivity=connectivity, J_eq=1, J_ax=0.2, mu=0)\n",
+    "ham = HamHeisenberg(adjacency=adjacency, J_eq=1, J_ax=0.2, mu=0)\n",
     "e0 = ham.generate_zero_body_integral()\n",
     "h1 = ham.generate_one_body_integral(dense=True, basis='spatial basis')\n",
     "h2 = ham.generate_two_body_integral(dense=True, basis='spatial basis', sym=4)\n",
@@ -328,7 +332,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -350,14 +354,14 @@
     "fig, ax = plt.subplots(1, 2, figsize=(12, 6))\n",
     "\n",
     "for L in range(4, 10, 2):\n",
-    "    # Define the connectivity matrix\n",
-    "    connectivity = np.zeros((L, L))\n",
-    "    connectivity[np.arange(L-1), np.arange(L-1)+1] = 1\n",
-    "    connectivity[0, -1] = 1\n",
-    "    connectivity += connectivity.T\n",
+    "    # Define the adjacency matrix\n",
+    "    adjacency = np.zeros((L, L))\n",
+    "    adjacency[np.arange(L-1), np.arange(L-1)+1] = 1\n",
+    "    adjacency[0, -1] = 1\n",
+    "    adjacency += adjacency.T\n",
     "\n",
     "    # Define the Hamiltonian\n",
-    "    ham = HamHeisenberg(connectivity=connectivity, J_eq=1, J_ax=1, mu=0)\n",
+    "    ham = HamHeisenberg(adjacency=adjacency, J_eq=1, J_ax=1, mu=0)\n",
     "    e0 = ham.generate_zero_body_integral()\n",
     "    h1 = ham.generate_one_body_integral(dense=True, basis='spatial basis')\n",
     "    h2 = ham.generate_two_body_integral(dense=True, basis='spatial basis', sym=4)\n",
@@ -411,21 +415,21 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
     "# Constructing the XXZ Hamiltonian using the HamHeisenberg class\n",
     "\n",
     "# Define the Hamiltonian parameters\n",
     "L = 4\n",
-    "connectivity = np.zeros((L, L))\n",
-    "connectivity[np.arange(L-1), np.arange(L-1)+1] = 1\n",
-    "connectivity[0, -1] = 1\n",
-    "connectivity += connectivity.T\n",
+    "adjacency = np.zeros((L, L))\n",
+    "adjacency[np.arange(L-1), np.arange(L-1)+1] = 1\n",
+    "adjacency[0, -1] = 1\n",
+    "adjacency += adjacency.T\n",
     "\n",
     "# Define the Hamiltonian\n",
-    "ham = HamHeisenberg(connectivity=connectivity, J_eq=1, J_ax=0.2, mu=0)\n",
+    "ham = HamHeisenberg(adjacency=adjacency, J_eq=1, J_ax=0.2, mu=0)\n",
     "e0 = ham.generate_zero_body_integral()\n",
     "h1 = ham.generate_one_body_integral(dense=True, basis='spatial basis')\n",
     "h2 = ham.generate_two_body_integral(dense=True, basis='spatial basis', sym=4)\n",
@@ -453,7 +457,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.5"
+   "version": "3.10.11"
   }
  },
  "nbformat": 4,