[Octopus-users] Spin factor in OEP

Nam A. Nguyen n.nguyen at usherbrooke.ca
Tue Apr 5 23:00:52 WEST 2005


I'm doing TDKLI on the excited state of H2 (2 electrons). The relevant 
part of the input is:

SpinComponents=1
ExtraStates=1
%Occupations
 1.0|1.0
%

So this is a spin-UNpolarized calculation with 2 orbitals, and Octopus 
assigns
oep%socc=M_HALF
oep%sfact= M_TWO

In the  xc_OEP_SIC.F90 file, the ORBITAL density is calculated as follows:

st%rho(:, 1) = oep%socc*st%occ(i, is)*R_ABS(st%X(psi)(:, 1, i, is))**2

This means that:
oep%socc*st%occ(i, is)=1/2

Is it not an error here ?

Thanks
Nam



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