HORTON 2.0.1

Motivated by our frustration with the difficulty of adding new features to existing quantum chemistry programs, we decided to create our own Helpful Open-source Research TOol for N-fermion systems (HORTON). The emphasis here is on the world helpful. HORTON is not intended to be a replacement for existing quantum chemistry software, but a helpful supplement to it. Our ambition is to provide a research tool that is computationally-efficient enough to be helpful, without compromising code-readability and user-friendliness. Our hope is that users will find HORTON helpful for developing and exploring new methods, for interpreting the results of electronic structure calculations, and for interacting with other computational modeling software. More details are provided in the HORTON Overview.

• 1. HORTON Overview
• 2. Citing HORTON
• 3. License Information
• 4. Contact Information

User documentation

• 1. Download and Installation
  • 1.1. Download and installation on Linux (Fedora and Ubuntu)
  • 1.2. Download and installation on Mac OS X (10.8–10.11)
  • 1.3. Controlling dynamic/static linking against LibXC, LibInt2 and BLAS
  • 1.4. Troubleshooting
• 2. Getting Started
  • 2.1. How to use HORTON?
  • 2.2. Writing a basic HORTON Python script
• 3. Hamiltonians
  • 3.1. Molecular Hamiltonians
  • 3.2. Defining a model Hamiltonian
  • 3.3. Dumping/Loading a Hamiltonian to/from a file
• 4. Electronic Structure Methods
  • 4.1. How to use HORTON as a Hartree-Fock/DFT program
  • 4.2. The AP1roG module
  • 4.3. The perturbation theory module
• 5. Post-processing
  • 5.1. Atoms-in-Molecules (AIM) analysis
  • 5.2. Electrostatic potential fitting
  • 5.3. Localization of molecular orbitals
  • 5.4. Orbital entanglement analysis
• 6. Other Topics
  • 6.1. How to use HORTON for numerical integration?
  • 6.2. How to use HORTON’s matrix package?
  • 6.3. How to use HORTON to convert between file formats?

Technical stuff

• 1. Developer Documentation
  • 1.1. How to use Git
  • 1.2. Branch review checklist
  • 1.3. Writing documentation
  • 1.4. Writing unit tests
  • 1.5. Writing examples scripts
  • 1.6. Citing scientific work
  • 1.7. Accelerating HORTON code with Cython
• 2. Reference Documentation
  • 2.1. Contributors
  • 2.2. Release planning
  • 2.3. Release history
  • 2.4. Data file formats (input and output)
  • 2.5. Atomic integration grids
  • 2.6. Gaussian basis sets
  • 2.7. LibXC Functionals
  • 2.8. Acronyms
  • 2.9. HORTON dictionary of variables
  • 2.10. Literature
• 3. API Documentation
  • 3.1. horton – The main HORTON Package
  • 3.2. horton.correlatedwfn – Methods for correlated wavefunctions
  • 3.3. horton.espfit – Electrostatic potential fitting
  • 3.4. horton.gbasis – Gaussian basis sets
  • 3.5. horton.grid – Numerical integration grids
  • 3.6. horton.io – Input and output routines
  • 3.7. horton.localization – Methods for orbital localization
  • 3.8. horton.matrix – One-, two-, three- and four-dimensional matrix implementations
  • 3.9. horton.meanfield – Mean-field electronic structure code
  • 3.10. horton.modelhamiltonians – Model Hamiltonians
  • 3.11. horton.orbital_entanglement – Methods for measuring orbital entanglement
  • 3.12. horton.part – Density-based partitioning (fuzzy atoms-in-molecules) package
  • 3.13. horton.scripts – Code (solely) used by HORTON’s command line scripts

Indices and tables

• Index
• Module Index