[ghemical-devel] support for MPQC v2 was added

[Tommi Hassinen]

Hi,

I just added to the common/qm1e_mpqc.* files capability to support both v1
and v2 of MPQC. There are only some syntax changes between the versions,
so they actually work the same way.

The v2 support seems to work, at least in the few test cases that I have
tried. However, the configuration system should be updated as well, so
that it would detect the MPQC version. At the moment the version is
temporarily set at the beginning of the qm1e_mpqc.h file. As you can see
there (and from old Makefiles as well) the code expects an

	MPQC_VERSION

macro to be defined either 1 or 2. So, Geoff and/or other configuration
experts, could you look at this when you have some time?

A one way to get the version numver would be to run

	sc-config --version

which returns the full version number (like 2.1.0). However, the
#if() preprocessor statements seem to require int paramters (no floats or
strings) so someway this output should be converted to an int value and
then stored to the MPQC_VERSION macro.

Any ideas?

	Tommi