DOS result
DOSResult inherits from CalculationResult, which provides the shared header fields (lattice, atom types, system info, …) plus to_dict()/to_json() serialization.
DOSResult
dataclass
Parsed result from an AkaiKKR DOS output file.
Attributes:
| Name | Type | Description |
|---|---|---|
dos_components |
list[DOSComponent]
|
All parsed DOS blocks — spin-up entries first, spin-down second. |
total_up |
DOSCurve | None
|
Total DOS curve for the spin-up channel, when present. |
total_down |
DOSCurve | None
|
Total DOS curve for the spin-down channel, when present. |
integrated_up |
DOSCurve | None
|
Integrated DOS curve for the spin-up channel, when present. |
integrated_down |
DOSCurve | None
|
Integrated DOS curve for the spin-down channel, when present. |
atomic_properties |
list[AtomicProperties]
|
Per-(type, component) electronic and magnetic properties. |
spin_down: list[DOSComponent]
property
Return all spin-down DOS components in component-index order.
spin_up: list[DOSComponent]
property
Return all spin-up DOS components in component-index order.
get(component_index: int, spin: str) -> DOSComponent | None
Return one DOS component by component index and spin.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
|
int
|
One-based DOS component index. |
required |
|
str
|
Spin channel — |
required |
Returns:
| Type | Description |
|---|---|
DOSComponent | None
|
The matching DOS component, or |
Notes
This is a compatibility alias for get_component().
get_component(component_index: int, spin: str) -> DOSComponent | None
Return one DOS component by component index and spin.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
|
int
|
One-based DOS component index. |
required |
|
str
|
Spin channel — |
required |
Returns:
| Type | Description |
|---|---|
DOSComponent | None
|
The matching DOS component, or |
select(*, component_index: int | None = None, type_name: str | None = None, symbol: str | None = None, label: str | None = None, spin: str | None = None) -> list[DOSComponent]
Return DOS components matching the provided filters.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
|
int | None
|
Optional one-based DOS component index filter. |
None
|
|
str | None
|
Optional AkaiKKR site-type filter. |
None
|
|
str | None
|
Optional chemical symbol filter. |
None
|
|
str | None
|
Optional public component-label filter. |
None
|
|
str | None
|
Optional spin-channel filter. |
None
|
Returns:
| Type | Description |
|---|---|
list[DOSComponent]
|
All components satisfying the provided filters. |
to_dataframe() -> pd.DataFrame
Convert all DOS components to one pandas DataFrame.
Returns:
| Type | Description |
|---|---|
DataFrame
|
A DataFrame with one row per DOS point and columns for component |
DataFrame
|
metadata, spin, energy, orbital projections, and total DOS. |
DOSComponent
dataclass
Density of states for one CPA component and spin channel.
Attributes:
| Name | Type | Description |
|---|---|---|
component_index |
int
|
One-based component index from |
type_name |
str
|
AkaiKKR site-type name for this component. |
symbol |
str
|
Chemical element symbol for this component. |
label |
str
|
User-facing component label. This is |
spin |
str
|
Spin channel — |
energy |
ndarray
|
Real-axis energy points, shape |
s |
ndarray
|
s-orbital projected DOS in states/Ry/cell, shape |
p |
ndarray
|
p-orbital projected DOS in states/Ry/cell. |
d |
ndarray
|
d-orbital projected DOS in states/Ry/cell. |
total |
ndarray
|
Total local DOS in states/Ry/cell (sum of all orbital channels). |
f |
ndarray | None
|
f-orbital projected DOS in states/Ry/cell; |
d_ev: np.ndarray
property
d-orbital projected DOS in states/eV/cell.
Returns:
| Type | Description |
|---|---|
ndarray
|
d-orbital DOS converted from states/Ry/cell to states/eV/cell. |
element: str
property
Return the chemical symbol.
Returns:
| Type | Description |
|---|---|
str
|
The chemical element symbol. |
energy_ev: np.ndarray
property
Energy array in eV.
Returns:
| Type | Description |
|---|---|
ndarray
|
Real-axis energy points converted from Ry to eV, shape |
f_ev: np.ndarray | None
property
f-orbital projected DOS in states/eV/cell; None when lmxtyp < 3.
Returns:
| Type | Description |
|---|---|
ndarray | None
|
f-orbital DOS converted from states/Ry/cell to states/eV/cell, |
ndarray | None
|
or |
p_ev: np.ndarray
property
p-orbital projected DOS in states/eV/cell.
Returns:
| Type | Description |
|---|---|
ndarray
|
p-orbital DOS converted from states/Ry/cell to states/eV/cell. |
s_ev: np.ndarray
property
s-orbital projected DOS in states/eV/cell.
Returns:
| Type | Description |
|---|---|
ndarray
|
s-orbital DOS converted from states/Ry/cell to states/eV/cell. |
total_ev: np.ndarray
property
Total local DOS in states/eV/cell.
Returns:
| Type | Description |
|---|---|
ndarray
|
Total DOS converted from states/Ry/cell to states/eV/cell. |
to_dataframe() -> pd.DataFrame
Convert this component's DOS data to a pandas DataFrame.
Returns:
| Type | Description |
|---|---|
DataFrame
|
A DataFrame with one row per energy point and columns for |
DataFrame
|
component metadata, orbital-resolved DOS, and total DOS. |