Iterations
List of the main outputs for solid_dmft for every iteration.
Warning
According to the symmetries found by the solver, the resulting indexing of the triqs.Gf objects might vary. In order to retrieve the indices call the Gf.indices method.
Legend:
- iiter = iteration number: range(0, n_dmft_iter)
- ish = shell number: range(0, n_shells)
- icrsh = correlated shell number: range(0, n_corr_shells)
- iineq = inequivalent correlated shell number: range(0, n_inequiv_shells)
- iorb = orbital number: range(0, n_orbitals)
- sp = spin label
- ikpt = k-point label, the order is the same as given in the wannier90 input: range(0, n_kpt)
- iband = band label before downfolding, n_bands = number of bands included in the disentanglement window during the wannierization: range(0, n_bands)
[observables]
chemical_potential_pre:
Chemical potential before the solver iteration.
chemical_potential_post:
Chemical potential after the solver iteration.
DC_energ:
indices= [iorb]
Double counting correction.
DC_pot:
type= arr(float);
indices= [iiter]
Double counting potential.**what exactly is the indexing here?**
Delta_time_{iimp}:
type= triqs.gf.block_gf.BlockGf
Imaginary time hybridization function.
G0_freq_{iimp}:
type= triqs.gf.block_gf.BlockGf
Imaginary frequency Weiss field.
G0_time_orig_{iimp}:
type= triqs.gf.block_gf.BlockGf
??
G_imp_freq_{iimp}:
type= triqs.gf.block_gf.BlockGf
Imaginary frequency impurity green function.
G_imp_l_{iimp}:
type= triqs.gf.block_gf.BlockGf
Legendre representation of the impurity green function.
G_imp_time_{iimp}:
type= triqs.gf.block_gf.BlockGf
Imaginary time representation of the impurity green function.
Sigma_freq_{iimp}:
type= triqs.gf.block_gf.BlockGf
Imaginary frequency self-energy obtained from the Dyson equation.
deltaN:
type= dict(arr(float))
indices= [ispin][ikpt][iband, iband]
Correction to the DFT occupation of a particular band:
deltaN_trace:
type= dict
indices= [ispin]
Total sum of the charge correction for an impurity.
dens_mat_pre:
type= arr(dict)
indices= [iimp][same as block structure Gf]
Density matrix before the solver iteration.
dens_mat_post:
type= arr(dict)
indices= [ispin][iimp]
Density matrix after the solver iteration.