Manual

From OctopusWiki

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If you are going to collaborate, please check Writing Documentation.
If you want to know what you can do check for open tickets: [1]
If you want to print or download the whole manual there is a PDF version available.

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About This Manual

About Octopus

Installation

Basics

The input file

Running Octopus

Units

Physical System

Hamiltonian

Discretization

Output

Troubleshooting

Calculations

Ground State

Time-Dependent

Casida Linear Response

Sternheimer Linear Response

Optimal Control

Geometry Optimization

Advanced ways of running Octopus

Utilities

Utilities

oct-atomic_occupations

oct-casida_spectrum

oct-center-geom

oct-propagate_spectrum

oct-display_partitions

oct-harmonic-spectrum

oct-vibrational_spectrum

oct-rotatory_strength

oct-run_periodic_table

oct-run_regression_test.pl

oct-run_testsuite

oct-xyz-anim

Visualization

Deprecated Utilities

oct-rs *

oct-excite *

oct-make-st *

oct-help

Examples

Hello World

Benzene

Variables

td_occup

Appendix

Appendix: Updating to a new version

Appendix: Building from scratch

Appendix: Octopus with GPU support

Appendix: Specific architectures

Appendix: Porting Octopus and Platform Specific Instructions

Appendix: Reference Manual

Appendix: Copying

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