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Broken memory computation in DSYGVD/DSPGVD routines #5754

@foxtran

Description

@foxtran

Observed behaviour

With ndim = 17

dsygvd(1,'v','u',ndim,h,ndim,p,ndim,e,aux,-1,iwork,liwork,info)

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.

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.

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