Guess=Core broken (HeH+ test case)

[mbanck]

I've debugged the report by Noel O'Boyle in http://lists.nongnu.org/archive/html/freeon-users/2014-01/msg00000.html For me, only the HeH+ test case failed.

It appears NLink never gets initialized for the Guess=Core case in QCTC.F90, as ElectronsOn is set to .false. in this case and thus MakeRhoList() is never called. This leads to bogus NLink values like "11129" being passed to density::collate(), where the assert around line 211 (SUM(NZ(1:NExpt)).NE.NLink) fails.

If I set NLink to 0 in case MakeRhoList() is skipped in QCTC.F90 , the test case passes successfully (though I am not sure this is the correct fix). If I change the HeH+ test case to use Guess=Superpos as starting guess, it does not crash, either.