ChASE’s Documentation

INTRODUCTION

• ChASE: an Iterative Solver for Dense Eigenproblems
  • Overview
  • Algorithm
  • Use Case and Features
• Versions of the library
  • ChASE-MPI
• Licenses and Copyright
• References and Contributors
  • Main developers
  • Current Contributors
  • Past Contributors
  • How to Reference the Code

USER DOCUMENTATION

• 1. Quick Start
  • 1.1. Getting ChASE
  • 1.2. Dependencies
  • 1.3. Quick Installation and Execution
• 2. Installation and Setup on a Cluster
  • 2.1. Library Dependencies
  • 2.2. Installation
  • 2.3. Recommendation on the usage of Computing Resources
• 3. How to use ChASE
  • 3.1. Use ChASE as a standalone solver
  • 3.2. Use ChASE from external applications
  • 3.3. Interface to C/Fortran
• 4. Parameters and Configurations
  • 4.1. General Parameters
  • 4.2. Chebyshev Filter
  • 4.3. Lanczos DoS (Spectral Estimator)
• 5. Modules
  • 5.1. Overview
  • 5.2. Basic Classes
  • 5.3. Override of Virtual Functions
• 6. Examples
  • 6.1. 0. Hello World
  • 6.2. 1. Sequence of Eigenproblems
  • 6.3. 2. Parallel I/O and Configuration
  • 6.4. 3. Installation and Linking
  • 6.5. 4. C/Fortran interface

DEVELOPER DOCUMENTATION

• 1. General algorithm
  • 1.1. The modified Lanczos for bound estimates
  • 1.2. Orthogonalization and Rayleigh-Ritz
  • 1.3. The Chebyshev filter
  • 1.4. Algorithm optimizations
• 2. Virtual Abstract of Numerical Kernels
  • 2.1. Benefits
  • 2.2. Definition of Interface
• 3. Parallel implementations
  • 3.1. ChASE-MPI

Index

• Index