Welcome to MADNESS

Multiresolution Adaptive Numerical Environment for Scientific Simulation

MADNESS provides a high-level environment for the solution of integral and differential equations in many dimensions using adaptive, fast methods with guaranteed precision based on multi-resolution analysis and novel separated representations. There are three main components to MADNESS. At the lowest level is a new petascale parallel programming environment that increases programmer productivity and code performance/scalability while maintaining backward compatibility with current programming tools such as MPI and Global Arrays. The numerical capabilities built upon the parallel tools provide a high-level environment for composing and solving numerical problems in many (1-6+) dimensions. Finally, built upon the numerical tools are new applications with initial focus upon chemistry, atomic and molecular physics, material science, and nuclear structure.

• Installation
  • Introduction
  • Prerequisites
  • Compiler variables
  • Build options
  • External libraries
  • MADNESS Runtime and the Address Space Layout Randomization (ASLR)
  • Warning about fast memory allocators
  • Toolchain files
• Runtime
• Numerical library
  • Example for MADNESS as an external library
• Quantum chemistry
  • What you can do
  • Quickstart
  • Calculation parameters
  • Input file
  • Command line options
  • Numerical parameters
  • Geometry input
  • Geometry optimization
  • Other electronic structure options
  • Convenience short options

Indices and tables

• Index

• Module Index

• Search Page