[enhancement] LAPW related tweaks

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

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

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Closed toxa81 closed 1 month ago

toxa81 commented 2 months ago

updates, fixes and documentation in the Radial_solver to compute 3-rd order energy derivatives
bug-fix in IORA o1 radial integrals
generation of high-accuracy LAPW species
a few extra internal parameters are added to control LAPW

toxa81 commented 1 month ago

Test18 was changed because IORA was fiexed.