This module seeks to familiarize the reader with the basics of interacting directly with the class structure and functionality of the Psi4 program via the Python interface. For a more general overview of using Psi4 within Python, please refer to the documentation here. In addition, more detailed NumPy tutorials can be found at NumPy Quickstart.
Tutorials in this module introduce particular Psi4 class objects and/or specific
NumPy functionality, all of which will be employed during the course of future modules.
Current tutorials include:
- (1a) Getting Started: Introduces the Psi4 API, and setting basic options
- (1b) Molecule: Building molecules, geometry specification, and returning molecular properties
- (1c) Psi4-NumPy Interfacing: Description of Psi4 and NumPy data exchange
- (1d) Wavefunction: Building and passing wavefunction objects, and returning wavefunction properties
- (1e) MintsHelper: Generating 1- and 2-electron integrals, addressing memory considerations
- (1f) Tensor Manipulation: Basics of manipulating tensors in the Psi4NumPy framework.
- (1g) BasisSet: Building and manipulating basis sets within Psi4
Each of these tutorials introduces the interface to, instantiation of, and most common uses of these classes; however for a more complete (and admittedly cryptic) overview, please refer directly to the Psi4 API here.