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mhucka merged 1 commit into from
Jun 2, 2026
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docs: format notebooks with tensorflow-docs nbfmt #1322

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216 changes: 152 additions & 64 deletions docs/fqe/guide/introduction.ipynb
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123 changes: 78 additions & 45 deletions docs/fqe/tutorials/diagonal_coulomb_evolution.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -2,15 +2,20 @@
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "b000658d0d2b"
},
"source": [
"##### Copyright 2020 The OpenFermion Developers"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"cellView": "form",
"id": "906e07f6e562"
},
"outputs": [],
"source": [
"#@title Licensed under the Apache License, Version 2.0 (the \"License\");\n",
Expand All @@ -28,14 +33,18 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "7cac3ba4e0b6"
},
"source": [
"# FQE vs OpenFermion vs Cirq: Diagonal Coulomb Operators"
]
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "194e5ebc2e40"
},
"source": [
"<table class=\"tfo-notebook-buttons\" align=\"left\">\n",
" <td>\n",
Expand All @@ -55,15 +64,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "027a78b74a41"
},
"source": [
"Special routines are available for evolving under a diagonal Coulomb operator. This notebook describes how to use these built in routines and how they work."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "1b44f1bf44c3"
},
"outputs": [],
"source": [
"try:\n",
Expand All @@ -75,7 +88,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "a623fa4c377a"
},
"outputs": [],
"source": [
"from itertools import product\n",
Expand All @@ -92,7 +107,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "07eb37e66cea"
},
"outputs": [],
"source": [
"#Utility function\n",
Expand Down Expand Up @@ -151,7 +168,9 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "4f4ed62f910c"
},
"source": [
"The first example we will perform is diagonal Coulomb evolution on the Hartree-Fock state. The diagonal Coulomb operator is defined as\n",
"\n",
Expand All @@ -170,7 +189,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "2d22924fcb4e"
},
"outputs": [],
"source": [
"norbs = 4\n",
Expand All @@ -192,15 +213,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "f4b8c93472be"
},
"source": [
"Now we can define a random 2-electron operator $V$. To define $V$ we need a $4 \\times 4$ matrix. We will generate this matrix by making a full random two-electron integral matrix and then just take the diagonal elements"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "56aa8604a016"
},
"outputs": [],
"source": [
"tei_compressed = np.random.randn(tedim**2).reshape((tedim, tedim))\n",
Expand All @@ -221,15 +246,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "5270f0939273"
},
"source": [
"Evolution under $V$ can be computed by looking at each bitstring, seeing if $n_{p\\alpha}n_{q\\beta}$ is non-zero and then phasing that string by $V_{pq}$. For the Hartree-Fock state we can easily calculate this phase accumulation. The alpha and beta bitstrings are \"0001\" and \"0001\". "
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "d7ee0994bdc2"
},
"outputs": [],
"source": [
"alpha_occs = [list(range(fci_graph.nalpha()))]\n",
Expand All @@ -251,15 +280,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "9797ff1de370"
},
"source": [
"We can now try this out for more than 2 electrons. Let's reinitialize a wavefunction on 6-orbitals with 4-electrons $S_{z} = 0$ to a random state."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "7a26d169c115"
},
"outputs": [],
"source": [
"norbs = 6\n",
Expand All @@ -278,15 +311,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "89354765d52a"
},
"source": [
"We need to build our Diagoanl Coulomb operator For this bigger system."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "eec8fa7be891"
},
"outputs": [],
"source": [
"tei_compressed = np.random.randn(tedim**2).reshape((tedim, tedim))\n",
Expand All @@ -307,15 +344,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "0bab89d13edf"
},
"source": [
"Now we can convert our wavefunction to a cirq wavefunction, evolve under the diagonal_coulomb operator we constructed and then compare the outputs."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "e28ac36062b7"
},
"outputs": [],
"source": [
"cirq_wfn = fqe.to_cirq(fqe_wfn).reshape((-1, 1))\n",
Expand All @@ -327,7 +368,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "5a1a81b3c86a"
},
"outputs": [],
"source": [
"fqe_wfn = fqe_wfn.time_evolve(1, dc_ham)\n",
Expand All @@ -338,7 +381,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "866925b171a5"
},
"outputs": [],
"source": [
"print(\"From Cirq Evolution\")\n",
Expand All @@ -350,15 +395,19 @@
},
{
"cell_type": "markdown",
"metadata": {},
"metadata": {
"id": "7108f16f2401"
},
"source": [
"Finally, we can compare against evolving each term of $V$ individually."
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"id": "8a5588d11373"
},
"outputs": [],
"source": [
"fqe_wfn = fqe.Wavefunction([[n_elec, sz, norbs]])\n",
Expand All @@ -372,34 +421,18 @@
" fqe_wfn.get_coeff((n_elec, sz)))\n",
"print(\"Individual term evolution is equivalent\")"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"colab": {
"name": "diagonal_coulomb_evolution.ipynb",
"toc_visible": true
},
"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": "3.6.8"
}
},
"nbformat": 4,
"nbformat_minor": 4
"nbformat_minor": 0
}
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