ADF to CASINO converter

This package converts wave function data output from the ADF (Amsterdam Density Functional) program into the stowfn.data input file for the CASINO quantum Monte Carlo code.

ADF is the only major quantum chemistry program that uses Slater-Type Orbitals (STO) natively. CASINO can use them directly by setting:

atom_basis_type : slater-type

in the CASINO input file, which makes ADF+CASINO a powerful combination for high-accuracy QMC calculations without the need for a GTO-to-STO re-expansion.

For general information about ADF, see https://www.scm.com/. For CASINO, see https://casino.ph.utexas.edu/.

Contents:

• Installation
  • From PyPI
  • From Source
  • Virtual Environment (recommended)
  • Dependencies
• Usage
  • Workflow
  • Command-Line Options
  • Warnings
• adfread — ADF TAPE21.asc Parser
  • Overview
  • Module-level constants
  • AdfParser class
  • Usage examples
  • Command-line interface
  • Dependencies
• adf2stowf — ADF to CASINO STO Wavefunction Converter
  • Overview
  • ADFToStoWF class
  • Command-line interface
  • Usage examples
  • Cartesian to spherical-harmonic transformation
  • Nuclear cusp conditions
  • Dependencies
• stowfn — Slater-Type Orbital Wavefunction I/O and Evaluation
  • Overview
  • Module-level constants
  • StoWfn class
  • Usage examples
  • File format
  • Dependencies

Indices and tables

• Index

• Module Index

• Search Page