[enhancement] rework algorithms to search for enu in muffin-tins

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

115 stars 40 forks source link

Closed toxa81 closed 1 month ago

toxa81 commented 1 month ago

optimise a little bit the search for the linearisation energies
provide an option to select bottom of the found energy interval as a new linearisation energy