Welcome to BAGH’s documentation!

BAGH is an electronic structure theory package developed in the Electronic Structure Theory Group, IIT Bombay. It mostly focuses on many body wave-functions based methods with special emphasis on relativistic effects. Bagh is written primarily in Python with bottleneck parts written in Cython and Fortran.

Note

This project is under active development.

Contents

Introduction

• Installation
  • System Requirements
  • Prerequisites
  • Installation Steps
  • Verifying the Installation
  • Installing X2CAMF (Relativistic Spin-Orbit Integrals)
  • Troubleshooting
  • Uninstallation
• Getting started
• Features

Available Methods

• Relativistic Framework
  • 1. Four-component Methods
  • Ground State Energy
  • Beyond Ground State Methods
  • Low-Cost Techniques
  • Properties
  • 2. Two-component Methods
  • Ground State Energy
  • Beyond Ground State Methods
  • Low-Cost Techniques
  • Properties
• Non-Relativistic Framework
  • Ground State Energy
  • Excited State Energy
  • Properties

Detailed documentations

• Algebraic Diagrammatic Construction (ADC)
  • Transition dipole moment and excited state dipole moment
  • Double Ionization Potential (DIP)

Basis sets

• Ways to assign basis sets
  • Atom-specific basis set
  • Custom basis set
  • Universal basis set
• Basis set assignment to ghost atoms
• Available basis sets
  • Main basis set
  • JK auxiliary basis set
  • RI auxiliary basis set
• Uncontraction of the basis sets
• Additional information on Dyall basis sets

References

• Keyword Reference
• Bibliography

Developer Guide

• Testing Infrastructure
  • Overview
  • Quick Start
  • Test Categories and Markers
  • Understanding Test Files
  • Adding New Tests
  • Reference Data Management
  • Troubleshooting
  • Code Coverage
  • Best Practices for Developers
  • Continuous Integration (CI/CD)

Additional Information

• Contact informtion
• Bagh development team