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returns aux(1) equals zero which is later converts to integer and used as memory requirement. However, since lwork becomes to zero, later calls of dsygvd are failing.
Observed behaviour
With ndim = 17
returns aux(1) equals zero which is later converts to integer and used as memory requirement. However, since lwork becomes to zero, later calls of
dsygvdare failing.See defs and usage here: https://github.com/grimme-lab/xtb/blob/d1314aa59f84e3668ec6620ee66ca26362529d4d/src/scc_core.f90#L930-L937
Expected behaviour
aux(1)should be 681.Solution
See #5753 for fix.