Pre-final changes to atomic wavefunction code (!2326) · Merge requests · QEF - Quantum ESPRESSO Foundation / q-e

giannozz requested to merge giannozz/q-e:atwfc-final into develop Apr 14, 2024

Code for atomic wavefunction calculation collected into module atwfc_mod.f90
Module uspp_data.f90 no longer used, deleted
For now no algorithmic changes, just moving code around, but ...
... pw2wannier, XSpectra, QEHeat were using variables from uspp_data that are now locally defined: BEWARE SIDE EFFECTS

Pre-final changes to atomic wavefunction code