DFT for large molecules fails

[gitpeterwind]

CH4_010 is doing well, but all my tests for CH4_020 fail (DFT, but probably HF too).
This concerns both the serial and MPI versions.
For the serial version, the last lines printed out are:

               Setting up Helmholtz arguments
------------------------------------------------------------
 Potential part                                 3.14100e+01

and the error message:

terminate called after throwing an instance of 'std::bad_alloc'
  what():  std::bad_alloc
Command terminated by signal 6

It was tested on the highmem compute-nodes too, so it is not a problem of insufficient memory.

[stigrj]

I get errors (bad alloc) all the way down to ch4_006 (004 works, but 006-010 crash, both LDA and HF). I have only tested MPI=1/OMP=16 runs, but compiled both with and without MPI, and it seems to crash in a different place for the two. With MPI it fails already in the Fock matrix calculation before the first SCF iteration, without MPI i get the same error you report in setting up Helmholtz argument. I will investigate further.

[gitpeterwind]

There was one error making the serial run crash; an array too small. (Thanks Stig!)
There was a bug in the MPI send sizes accounting (maxcount). Corrected now.
Note that the code is perhaps "too" robust: even if an orbital is empty it will continue for a while. A dot product with an empty orbital does not always give zero!