grogupy: Relativistic magnetic interactions from non-orthogonal basis sets
grogupy was created to easily extract magnetic interaction parameters from density functional theory (DFT) calculations. Because the underlying theory focuses on non-orthogonal basis sets, the most straightforward software to use for the DFT calculation is Siesta.
It is based on the grogupy matlab implementation and the sisl package and this work was carried out by the TRILMAX.
More on the theoretical background can be seen on arXiv.
– Quick-start guides
Simple tutorial to introduce the grogupy
package.
– Tutorials
In depth tutorials to explore all the possibilities
with grogupy
.
– API reference
Detailed description of the implementation for advanced users.
– Implementation
Guides for developers.