Filling

double diverge_model_get_filling(diverge_model_t *model, const double *E, index_t nb)

returns the filling value between 0 and 1

Parameters:

• model (diverge_model_t*) – the model with initialized common internals (diverge_model_internals_common()) but without specific ones (via diverge_model_internals_tu(), diverge_model_internals_patch(), diverge_model_internals_grid())

• E (double*) – energy array. if (E == NULL) the internal energy array is used

• nb (index_t) – number of bands. if (E == NULL) the internal number of bands is used

double diverge_model_set_filling(diverge_model_t *model, double *E, index_t nb, double nu)

set the filling value

Parameters:

• model (diverge_model_t*) – the model with initialized common internals (diverge_model_internals_common()) but without specific ones (via diverge_model_internals_tu(), diverge_model_internals_patch(), diverge_model_internals_grid())

• E (double*) – energy array. if (E == NULL) the internal energy array is used and modified. Otherwise E is used and modified.

• nb (index_t) – number of bands. if (E == NULL) the internal number of bands is used

• nu (double) – filling value between 0 (all bands empty) and 1 (all bands full). If fnan_isnan(nu) use relative filling nu_fac = fnan_get(nu) wrt the current filling, i.e., \(\nu_\mathrm{new} = \nu_\mathrm{fac} * \nu\). This is useful to bypass a call to diverge_model_get_filling()

Returns:

the chemical potential used to set the desired filling value

void diverge_model_set_chempot(diverge_model_t *model, double *E, index_t nb, double mu)

set the chemical potential

Parameters:

• model (diverge_model_t*) – the model with initialized common internals (diverge_model_internals_common()) but without specific ones (via diverge_model_internals_tu(), diverge_model_internals_patch(), diverge_model_internals_grid())

• E (double*) – energy array. if (E == NULL) the internal energy array is used and modified. Otherwise E is used and modified.

• nb (index_t) – number of bands. if (E == NULL) the internal number of bands is used

• mu (double) – chemical potential