use const where possible

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

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

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Closed simonpintarelli closed 1 year ago

simonpintarelli commented 1 year ago

WIP (after #889).

Modify all functions calling H_k.apply* to take Hamiltonian_k as const reference and a separate argument for non-const ref to K_point.
Some other minor fixes proposed by -Wextra flag.
add Hamiltonian_k::apply_S for the overlap operator (for LR)

toxa81 commented 1 year ago

If we now bring K_point as separate object, it must probably be removed as a member of Hk to avoid confusion.

simonpintarelli commented 1 year ago

If we now bring K_point as separate object, it must probably be removed as a member of Hk to avoid confusion.

Thanks, I've now removed the public member function to access the kpoint from Hk.