Autogen - QWalk/mainline GitHub Wiki

Purpose

The Autogen package is meant to help automate QMC calculations. A QMC calculation typically consists of multiple steps, which may be run on different computers. It can be tedious to perform these calculations, and so Autogen was created to remove some of the tedium and to improve consistency between runs. It is a collection of Python functions which enable this.

Autogen also creates a record of the calculations that is compatible with database software.

Example

In the autogen/ directory you will find run_si.py, which runs a simple calculation for a small unit cell of silicon.

Installation

You will find the autogen package in utils/autogen. You can install the system by copying all the files in that directory to the desired installation directory. You should then add that directory to your PYTHONPATH. You then should enter that directory in 'cif2crystal.py' so that the basis set library can be found.

Setting up the execution environment

In your run directory, you should create a Specific/ directory, which will tell the system how to run jobs on your system. There are example files for running Crystal and QWalk calculations on the Taub cluster at Illinois; you should be able to easily modify them for your system.