Hartree-Fock Workshop for the Han-sur-Lesse Winterschool of 2021

Overview

Hartree-Fock course for the Han-sur-Lesse Winterschool of 2021

Requirements

For going through these exercises, please install the Anaconda suite. Next, install PyQInt and PyTessel.

Exercises

Exercise 01: Integrals for the H atom

This exercise teaches you about contracted Gaussian functions and the various different integrals that can be constructed. We start simple by exploring a single H atom which has a single electron.

Go to exercise 1

Exercise 02: Integrals for the He atom

We expand upon the previous exercise and start to look into a He atom. He contains two electrons and as such, a two-electron integral occurs corresponding to the repulsion between these two electrons. In this exercise, you will learn how to evaluate a two-electron integral and calculate the total electronic energy for the He atom.

Go to exercise 2

Exercise 03: Integrals for the H2 molecule

In this exercise, we are going to evaluate the integrals for the H2 molecule. Because the H2 molecule has two CGFs (one for each H atom), we are going to obtain matrices rather than scalar values for the integrals. Instead of a single value for the overlap and kinetic integrals, we will obtain 2x2 matrices. For the nuclear attraction integral, we in fact obtain two such 2x2 matrices (one for each H atom). Finally, there will be 16 two-electron integrals which will contain a total of 4 unique values.

Go to exercise 3

Exercise 04: Building the transformation matrix

To perform the SCF algorithm, we need to produce a unitary transformation matrix that orthogonalizes the basis functions in the basis set. We will use the canonical procedure for this which is demonstrated in this exercise.

Go to exercise 4

Exercise 05

Owner
Ivo Filot
Ivo Filot is a theoretical chemist originating from the Netherlands. His research involves the elucidation of complex chemokinetic networks.
Ivo Filot
Poetry plugin to bundle projects into various formats

Poetry bundle plugin This package is a plugin that allows the bundling of Poetry projects into various formats. Installation The easiest way to instal

Poetry 54 Jan 02, 2023
NotesToCommands - a fully customizable notes / command template program, allowing users to instantly execute terminal commands

NotesToCommands is a fully customizable notes / command template program, allowing users to instantly execute terminal commands with dynamic arguments grouped into sections in their notes/files. It w

zxro 5 Jul 02, 2022
Multtable is a collection of multiplication table generators in various languages.

Multtable Multtable is a collection of multiplication table generators in various languages. This project was created as a joke based on one of my bro

pollen__ 7 Mar 05, 2022
Grade 8 Version of Space Invaders

Space-Invaders Grade 8 Version of Space Invaders Compatability This program is Python 3 Compatable, and not Python 2 Compatable because i haven't test

Space64 0 Feb 16, 2022
script to analyze EQ decay using python

pyq_decay script to analyze EQ decay using python PyQ Decay ver 1.0 A pythonic script to analyze EQ aftershock decay using method of Omori (1894), Mog

1 Nov 04, 2021
Moji sends text and fun facts from different APIs wit da use of a notification deamon

Moji sends text and fun facts from different APIs wit da use of a notification deamon. Can be runned via dmenu or rofi.

kshly 2 Jan 12, 2022
DOP-Tuning(Domain-Oriented Prefix-tuning model)

DOP-Tuning DOP-Tuning(Domain-Oriented Prefix-tuning model)代码基于Prefix-Tuning改进. Files ├── seq2seq # Code for encoder-decoder arch

Andrew Zeng 5 Nov 02, 2022
A python script that will automate the boring task of login to the captive portal again and again

A python script that will automate the boring task of login to the captive portal again and again

Rakib Hasan 2 Feb 09, 2022
Restaurant-finder - Restaurant finder With Python

restaurant-finder APIs /restaurants query-params: a. filter: column based on whi

Kumar saurav 1 Feb 22, 2022
Dockernized ZeroTierOne controller with zero-ui web interface.

docker-zerotier-controller Dockernized ZeroTierOne controller with zero-ui web interface. 中文讨论 Customize ZeroTierOne's controller planets Modify patch

sbilly 209 Jan 04, 2023
Scripts for hosting urbit in production-ish

Urbit Sysops Contains some helpful scripts for hosting Urbit. There are two variants included in this repo: one using docker, and one using plain syst

Jōshin 12 Sep 25, 2022
Bu repoda python ile CAN-Bus çalışmalarını nasıl gerçekleyeceğiniz anlatılmaktadır.

CAN-Bus-with-Python "CAN Bus 1980'li yıllarda Robert BOSCH tarafından geliştirilmiş bir iletişim protokoldür. Hızlı ve hata oranının çok düşük olması

Yunus Emre Coşkun 16 Aug 29, 2022
A simplified python interface to COPASI.

BasiCO This project hosts a simplified python interface to COPASI. While all functionality from COPASI is exposed via automatically generated SWIG wra

COPASI 8 Dec 21, 2022
A simple 3D rigid body simulation written in python

pyRigidBody3d A simple 3D rigid body simulation written in python

30 Oct 07, 2022
Homed - Light-weight, easily configurable, dockerized homepage

homed GitHub Repo Docker Hub homed is a light-weight customizable portal primari

Matt Walters 12 Dec 15, 2022
A program made in PYTHON🐍 that automatically performs data insertions into a POSTGRES database 🐘 , using as base a .CSV file 📁 , useful in mass data insertions

A program made in PYTHON🐍 that automatically performs data insertions into a POSTGRES database 🐘 , using as base a .CSV file 📁 , useful in mass data insertions.

Davi Galdino 1 Oct 17, 2022
Box CRUD API With Python

Box CRUD API: Consider a store which has an inventory of boxes which are all cuboid(which have length breadth and height). Each Cuboid has been added

Akhil Bhalerao 3 Feb 17, 2022
Audio2Face - a project that transforms audio to blendshape weights,and drives the digital human,xiaomei,in UE project

Audio2Face - a project that transforms audio to blendshape weights,and drives the digital human,xiaomei,in UE project

FACEGOOD 732 Jan 08, 2023
Magenta: Music and Art Generation with Machine Intelligence

Magenta is a research project exploring the role of machine learning in the process of creating art and music. Primarily this involves developing new

Magenta 18.1k Jan 05, 2023
A inspector to be able to view and edit Qt style sheet while an application is running

Qt Style Sheet Inspector An inspector widget to view and modify the style sheet of a Qt app at runtime. Usage In order to use the inspector widget on

ESSS 46 Dec 10, 2022