From 6e122cf6e899316b0d9a7c5439530e7f8e24a27d Mon Sep 17 00:00:00 2001
From: "moritz.buchhorn" <moritz.buchhorn@stud.tu-darmstadt.de>
Date: Tue, 8 Oct 2024 11:45:40 +0200
Subject: [PATCH] First draft on first week
---
01-intro/01-intro.ipynb | 1383 +++++++++++++++++++++++++++++++++++++++
01-intro/h2.inp | 6 +
2 files changed, 1389 insertions(+)
create mode 100644 01-intro/01-intro.ipynb
create mode 100644 01-intro/h2.inp
diff --git a/01-intro/01-intro.ipynb b/01-intro/01-intro.ipynb
new file mode 100644
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--- /dev/null
+++ b/01-intro/01-intro.ipynb
@@ -0,0 +1,1383 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# B.CTC: Einführung und Tests\n",
+ "\n",
+ "Dieses Notebook ist ein vereinfachtes Beispiel für die Notebooks, die Sie in den kommenden Wochen zur Veranschaulichung der Inhalte erhalten werden. Jupyter Notebooks bestehen aus Zellen, die entweder Text (wie diese hier) oder ausführbaren Code enthalten können. Sie werden in diesem Modul keine eigenen Programme selbst schreiben, aber Anpassungen an bestehende Zellen machen.\n",
+ "\n",
+ "Sie können jedes Notebook nach Ihrem Belieben verändern. Machen Sie sich keine Sorgen, dass etwas danach nicht mehr funktioniert; Sie können das ursprüngliche Notebook jederzeit neu herunterladen. Bitte installieren Sie keine neue Software, außer eine Aufgabe fordert Sie explizit dazu auf."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "Live-Erklärung für:\n",
+ "- Ordneransicht\n",
+ "- Launcher\n",
+ " - Text\n",
+ " - Terminal\n",
+ "- Ausführen von Zellen (Shift-Enter / Strg-Enter)\n",
+ "- Kernel-Reset und Variablenlebensdauer\n"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Module laden\n",
+ "Die folgende Zelle ist eine Code-Zelle, das heißt sie enthält ausführbaren Python-Code. In diesem Fall befinden sich hier die Importbefehle für Module, die in der restlichen Übung benutzt werden. Führen Sie die Zelle aus. Wenn keine Fehlermeldung auftritt, ist alles gut gelaufen und die Module sind jetzt im Notebook verfügbar."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import numpy as np\n",
+ "import plotly.graph_objects as go"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Plotly\n",
+ "Plotly ist ein Python-Modul zum Darstellen von Graphen. In der nächsten Zelle werden wir ein paar Datenpunkte für eine einfache Gausskurve erzeugen und diese anschließend mit Plotly plotten."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 20,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "def gaussian(x, d, a):\n",
+ " \"\"\"Definiert eine Funktion, die den Wert einer Gaußkurve am Punkt x zurückliefert, mit den Parametern d und a\"\"\"\n",
+ " return d * np.exp(-a * x**2)\n",
+ "\n",
+ "x_values = np.linspace(-5, 5, 100) # np.linspace erzeugt eine Liste von 100 Werten mit gleichem Abstand zwischen -5 und 5\n",
+ "y_values_11 = np.array([gaussian(x, 1, 1) for x in x_values]) # erzeugt eine neue Liste mit den Funktionswerten von gaussian an x_values\n",
+ "y_values_12 = np.array([gaussian(x, 1, 2) for x in x_values]) # erzeugt eine neue Liste mit den Funktionswerten von gaussian an x_values"
+ ]
+ },
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+ "bgcolor": "#E5ECF6",
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+ "gridcolor": "white",
+ "gridwidth": 2,
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+ "ticks": "",
+ "zerolinecolor": "white"
+ },
+ "yaxis": {
+ "backgroundcolor": "#E5ECF6",
+ "gridcolor": "white",
+ "gridwidth": 2,
+ "linecolor": "white",
+ "showbackground": true,
+ "ticks": "",
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+ "zaxis": {
+ "backgroundcolor": "#E5ECF6",
+ "gridcolor": "white",
+ "gridwidth": 2,
+ "linecolor": "white",
+ "showbackground": true,
+ "ticks": "",
+ "zerolinecolor": "white"
+ }
+ },
+ "shapedefaults": {
+ "line": {
+ "color": "#2a3f5f"
+ }
+ },
+ "ternary": {
+ "aaxis": {
+ "gridcolor": "white",
+ "linecolor": "white",
+ "ticks": ""
+ },
+ "baxis": {
+ "gridcolor": "white",
+ "linecolor": "white",
+ "ticks": ""
+ },
+ "bgcolor": "#E5ECF6",
+ "caxis": {
+ "gridcolor": "white",
+ "linecolor": "white",
+ "ticks": ""
+ }
+ },
+ "title": {
+ "x": 0.05
+ },
+ "xaxis": {
+ "automargin": true,
+ "gridcolor": "white",
+ "linecolor": "white",
+ "ticks": "",
+ "title": {
+ "standoff": 15
+ },
+ "zerolinecolor": "white",
+ "zerolinewidth": 2
+ },
+ "yaxis": {
+ "automargin": true,
+ "gridcolor": "white",
+ "linecolor": "white",
+ "ticks": "",
+ "title": {
+ "standoff": 15
+ },
+ "zerolinecolor": "white",
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+ }
+ },
+ "title": {
+ "text": "Gaußkurven f(x) = d exp(-a x<sup>2</sup>)"
+ },
+ "xaxis": {
+ "title": {
+ "text": "x"
+ }
+ },
+ "yaxis": {
+ "title": {
+ "text": "y"
+ }
+ }
+ }
+ }
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
+ "source": [
+ "fig = go.Figure() # erzeugt einen leeren Graphen\n",
+ "\n",
+ "fig.update_layout(title=\"Gaußkurven f(x) = d exp(-a x<sup>2</sup>)\", xaxis_title=\"x\", yaxis_title=\"y\") # passt die Titel an\n",
+ "fig.add_trace(go.Scatter(x=x_values, y=y_values_11, mode='lines', name=\"f(x), d = 1, a = 1\")) # fügt dem Graphen eine Linie hinzu\n",
+ "fig.add_trace(go.Scatter(x=x_values, y=y_values_12, mode='lines', name=\"f(x), d = 1, a = 2\")) # eine weitere Linie\n",
+ "\n",
+ "fig.show() # zeigt den Graphen im Notebook"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Externe Programme und ORCA\n",
+ "Wir können von einem Jupyter-Notebook aus auf andere Software zugreifen, die auf dem System installiert ist. Einerseits können wir Zellen mit der _cell magic_ `%%bash` versehen. Das sorgt dafür, dass der Zelleninhalt als Bash-Skript ausgeführt wird, also mit den gleichen Befehlen, die auch im Terminal verwendet werden."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": []
+ }
+ ],
+ "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": "3.10.10"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/01-intro/h2.inp b/01-intro/h2.inp
new file mode 100644
index 0000000..361eeb4
--- /dev/null
+++ b/01-intro/h2.inp
@@ -0,0 +1,6 @@
+! RHF STO-3G
+
+* xyz 0 1
+H 0 0 0
+H 0.7 0 0
+*
\ No newline at end of file
--
GitLab