Welcome to nano-qmflows’s documentation!

Contents:

Introduction

• nano-qmflows
  • Installation
  • Advantages and Limitations
  • Interface to Pyxaid
  • Overview
• Theory
  • Nonadiabatic coupling matrix
  • Nonadiabatic coupling algorithm implementation

Tutorials

• Introduction to the Tutorials
  • Known Issues
  • Reporting a bug or requesting a feature
• Single points calculation
  • Preparing the input
  • Setting up the calculation
• Crystal Orbital Overlap Population (COOP) calculation
  • Preparing the input
  • Setting up the calculation
  • Results
• Inverse Participation Ratio (IPR) calculation
  • Preparing the input
  • Setting up the calculation
  • Results
• Derivative coupling calculation
  • Preparing the input
  • Setting up the calculation
  • Merging the chunks and recalculating the couplings
  • Restarting a Job
  • Reporting a bug or requesting a feature
• Absorption Spectrum
  • Preparing the input
  • Setting up the calculation
  • Results
  • Reporting a bug or requesting a feature
• Distribute Absorption Spectrum
  • Preparing the input
  • Setting up the calculation
  • Results
  • Reporting a bug or requesting a feature

Library Documentation

• Command line interface
  • Running a workflow
  • Workflows distribution
• CP2K Interface
• Derivative Couplings
• Molecular Orbitals
• Integrals
• Workflows

Indices and tables

• Index

• Module Index

• Search Page