Domain specific library for electronic structure calculations
gpu
mpi
cuda
density-functional-theory
rocm
electronic-structure-calculations
pseudopotential
planewave
full-potential
lapw
-
Updated
Jun 6, 2024 - C++
Domain specific library for electronic structure calculations
Augmented Plane Waves (both APW and LAPW), band structure computation
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Add a description, image, and links to the lapw topic page so that developers can more easily learn about it.
To associate your repository with the lapw topic, visit your repo's landing page and select "manage topics."