LSDALTON LDA calculation in VTZ: wrong nb of electrons

[erebolini]

When I run a simple LDA calculation with VTZ or bigger basis sets I have the following error:

Wrong number of electrons in XC. Calculation aborted.

in the optimization of the first density for the H1 operator

Number of electrons from numerical integration: 4825.688233
Number of electrons from orbital occupations: 14.000000

It does not occur with VDZ basis or with the PBE functional for the systems I tested (NH3, C2H2, H2O)
I tried different builds with/without mpi with 32/64 bit integers and with gnu/intel compiler.
I also tried .PSFUN and .XCFUN options but the problem remains whatever the options...
I join my input and output files
--
Elisa Rebolini

[tkjaer]

The bug is now fixed and the new 2015 release of DALTON will contain the bug fix.