Observables/convergence_obs
List of the single-particle observables obtained in a single DMFT iteration
Legend:
- iiter = iteration number: range(0, n_dmft_iter)
- iimp = impurity number: range(0, n_imp)
- iorb = orbital number: range(0, n_orbitals)
- ispin = spin label, ‘up’ or ‘down’ in collinear calculations
[observables]
iteration:
type= arr(int);
indices= [iiter]
Number of the iteration.
mu:
type= arr(float);
indices= [iiter]
Chemical potential fed to the solver at the present iteration (pre-dichotomy adjustment).
orb_gb2:
type= arr(dict)
indices= [iimp][ispin][iiter, iorb]
Orbital resolved G(beta/2), proxy for projected density of states at the Fermi level. Low value of orb_gb2 correlate with the presence of a gap.
imp_gb2:
type= arr(dict)
indices= [iimp][ispin][iiter]
Site G(beta/2), proxy for total density of states at the Fermi level. Low values correlate with the presence of a gap.
orb_Z:
type= arr(dict)
indices= [iimp][ispin][iiter, iorb]
Orbital resolved quasiparticle weight (eff_mass/renormalized_mass). As obtained by linearizing the self-energy around \(\omega = 0\)
\[\begin{split}Z = \bigg( 1- \frac{\partial Re[\Sigma]}{\partial \omega} \bigg|_{\omega \rightarrow 0} \bigg)^{-1} \\\end{split}\]
orb_occ:
type= arr(dict)
indices= [iimp][ispin][iiter, iorb]
Orbital resolved mean site occupation.
imp_occ:
type= arr(dict)
indices= [iimp][ispin][iiter]
Total mean site occupation.
E_tot:
type= arr(float)
indices= [iiter]
Total energy, computed as:
\[E_{tot} = E_{DFT} + E_{corr} + E_{int} -E_{DC}\]
E_dft:
type= arr(float)
indices= [iiter]
\(E_{DFT}\) in the total energy expression. System energy as computed by the DFT code at every csc iteration.
E_bandcorr:
type= arr(float)
indices= [iiter]
\(E_{corr}\) in the total energy expression. DMFT correction to the kinetic energy.
E_corr_en:
type= arr(float)
indices= [iiter]
Sum of the E_DC and E_int_imp terms.
E_int_imp:
type= arr(float)
indices= [iiter]
\(E_{int}\) in the total energy expression. Energy contribution from the electronic interactions within the single impurity.
E_DC:
type= arr(float)
indices= [iiter]
\(E_{DC}\) in the total energy expression. Double counting energy contribution.
[convergence_obs]
iteration:
type= arr(int);
indices= [iiter]
Number of the iteration.
d_mu:
type= arr(float)
indices= [iiter]
Chemical potential stepwise difference.
d_orb_occ:
type= arr(dict)
indices= [iimp][ispin][iiter,iorb]
Orbital occupation stepwise difference.
d_imp_occ:
type= arr(dict)
indices= [iimp][ispin][iiter]
Impurity occupation stepwise difference.
d_Etot:
type= arr(float)
indices= [iiter]
Total energy stepwise difference.