PDOS

class conquest2a.pdos.pdos_l_processor(conquest_rundir: str | Path)

get_pdos(atom: int) → None

Method which clears the data, calls get_pdos() on the atom, and l_map() in one go.

Parameters:: atom (int) – The atom to get the PDOS for.
Raises:: ValueError – If the chosen atom to plot does not have a pDOS file, the method will abort without doing anything.

l_map() → None: Reads and stores the columns of an \(l\)-resolved PDOS file.

plot_pdos(atomno: int, ang_mom: int, x1: float | None, x2: float | None, y1: float | None, y2: float | None, filename: str) → None

Plots the \(l\) pDOS for an atom.

Parameters:

atomno (int) – The atom number as defined in the coordinates.
ang_mom (int) – The angular momentum value to plot.
x1 (float | None) – Lower energy limit. If None, defaults to the lowest energy in the data.
x2 (float | None) – Upper energy limit. If None, defaults to the highest energy in the data.
y1 (float | None) – Lower y-limit
y2 (float | None) – Upper y-limit
filename (str) – Filename of plot.

class conquest2a.pdos.pdos_lm_processor(conquest_rundir: str | Path)

get_pdos(atom: int) → None

Method which clears the data, calls get_pdos() on the atom, and lm_map() in one go.

Parameters:: atom (int) – The atom to get the PDOS for.
Raises:: ValueError – If the chosen atom to plot does not have a pDOS file, the method will abort without doing anything.

lm_map() → None

Reads and stores the columns of an \(lm\)-resolved PDOS file.

For every \(l\), there are \(2l + 1\) columns of PDOS. These become the keys of a dictionary and will be accessed in the form ["l,m"].
The values of this dictionary will be a list of NumPy arrays, ordered first by spin-up and then spin-down.

plot_pdos(atomnos: list[int], orbitals: list[str], x1: float | None, x2: float | None, y1: float | None, y2: float | None, filename: str) → None

Plots the \(l\) pDOS for an atom.

Parameters:

atomnos (int) – The atom numbers as defined in the coordinates, to plot.
orbitals (list[int]) – The orbitals to plot. These are a list of the keys in the dictionary.
x1 (float | None) – Lower energy limit. If None, defaults to the lowest energy in the data.
x2 (float | None) – Upper energy limit. If None, defaults to the highest energy in the data.
y1 (float | None) – Lower y-limit
y2 (float | None) – Upper y-limit
filename (str) – Filename of plot.

class conquest2a.pdos.pdos_processor(conquest_rundir: str | Path, lm: Literal['lm', 'l', 't'] = 't')

Initialise generic PDOS processor class.

CONQUEST can produce a DOS.dat containing the total DOS and the local DOS, which lm="t" will process. To process \(l\) and \(lm\)-resolved PDOS files, initialise an instance of pdos_l_processor and pdos_lm_processor respectively.

Parameters:

conquest_rundir (string | Path) – String or Path to the directory containing the PDOS files generated from CONQUEST’s PostProcessing tool.
lm (Literal["lm", "l", "t"], optional) – Determines the file-processing mode. Defaults to "t".

get_pdos(atom: int) → None

Reads in the PDOS data of a file corresponding to an atom.

CONQUEST outputs pdos filenames pf the form AtomNNNNNNNDOS_lm.dat or AtomNNNNNNNDOS_l.dat where NNNNNNN is a zero-padded atom number (as ordered in the coordinates file). This method is modified by the children pdos_l_processor and pdos_lm_processor for their purposes.

Parameters:: atom (int) – The atom to find and read in the PDOS for.
Raises:: ValueError – If the atom chosen does not have a PDOS file associated to it.

locate_pdos_files() → list[str]

Gets the paths to all PDOS files of the right type and stores it in a list.

Returns:: List of all paths to PDOS files.
Return type:: list[str]

plot_pdos(*args, **kwargs) → None: Method which plots the PDOS and LDOS inside DOS.dat.

process_block(line: str) → None: Extracts blocks, which are separated by & on its own newline, for data processing.

process_headers(line: str) → None

Processes lines in PDOS output files starting with #

Parameters:: line (str) – line

resolve_path() → Path

Checks whether the directory containing files exists.

Raises:: FileNotFoundError – Raises error if directory does not exist
Returns:: Path to the directory
Return type:: Path