[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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