casinotools.file_format.casino3.element module¶

Description

class casinotools.file_format.casino3.element.Element[source]¶

Bases: object

_modify(file)[source]¶

get_atomic_fraction()[source]¶

get_atomic_number()[source]¶

get_atomic_weight_g_mol()[source]¶

get_composition()[source]¶

get_mass_density_g_cm3()[source]¶

get_radial_xray_distribution()[source]¶

Return the radial x-ray distributions.

Note:: Remove last value, because it is the accumulator for all out of range values.

get_repetition()[source]¶

get_symbol()[source]¶

get_total_xray_intensities()[source]¶

get_total_xray_intensity_by_line_type(line, intensity_type='Emitted')[source]¶

get_weight_fraction()[source]¶

read(file)[source]¶

set_atomic_fraction(atomic_fraction)[source]¶

set_element(symbol, weight_fraction=1.0, element_index=0)[source]¶

set_weight_fraction(weight_fraction)[source]¶

write(file)[source]¶

casinotools.file_format.casino3.element._compute_j(atomic_number)[source]¶

casinotools.file_format.casino3.element.compute_k(atomic_number)[source]¶

casinotools.file_format.casino3.element.get_atom(symbol)[source]¶: Transcription du symbole atomique.