task scf and zora

[edoapra]

Describe the bug zora seems compatible with task scf, however we do not make task scf stop when zora is active

Describe settings used Reproducible in any environment.

Attach log files Input file

start ag2

geometry
Ag 0.000 0.000 0.000
Ag 0.000 0.000 2.000
end

basis spherical
* library 3-21g
end

relativistic
 zora on
end
task scf

Last part of stderr/stdout

----------------------------------------------
         Quadratically convergent ROHF

 Convergence threshold     :          1.000E-04
 Maximum no. of iterations :          200
 Final Fock-matrix accuracy:          1.000E-07
 ----------------------------------------------

0:ga_add:All three arrays must be on same group for ga_add:Received an Error in Communication

Same behavior either using ROHF or UHF.

If task dft and xc hfexch are used, the problem is fixed

[edoapra]

reopening since the previous fixes do not cover all the DFT cases. For example,

start ag2

geometry
Ag 0.000 0.000 0.000
Ag 0.000 0.000 2.000
end

basis spherical
* library 3-21g
end

relativistic
 zora on
 modelpotential 1
end

property
shielding
spinspin
end

task dft property

See https://groups.google.com/g/nwchem-forum/c/OI9BIzwAXOY