perturbopy.postproc.dbs.recip_pt_db.RecipPtDB

class perturbopy.postproc.dbs.recip_pt_db.RecipPtDB(points_cart, points_cryst, units='crystal', path=None, path_units='arbitrary', labels={})

Bases: object

This is a class representation of a set of points in reciprocal space.

points_cart

Array of reciprocal space points in cartesian coordinates, in units of 2pi/a.

Type:: array_like

points_cryst

Array of reciprocal space points in crystal coordinates.

Type:: array_like

units

The units that calculations will be performed in (crystal or cartesian). If units = ‘crystal’, then points_cryst will be used instead of points_cart when a method such as “distances” is called on the RecipPtDB object.

Type:: str

points

Array of reciprocal space points in crystal or cartesian coordinates, depending on the value of “units”.

Type:: array_like

path

Array of floats corresponding to each reciprocal space point, for plotting purposes.

Type:: array_like

path_units

Units of path, typically arbitrary

Type:: str

labels

Dictionary of reciprocal space point labels example: {“Gamma”: [0, 0, 0], ‘L’: [.5,.5,.5]}

Type:: dict

Methods

`add_labels`	Method to add labels associated with a reciprocal space point.
`convert_units`	Method to convert the assumed units between crystal and cartesian coordinates.
`distances`	Method to compute the distances between each reciprocal space point in the points property and an inputted reciprocal space point
`find`	Method to find the index or indices of a particular point
`from_lattice`	Class method to create a RecipPtDB from one set of reciprocal space points and the lattice information.
`path2point`	Method to find the reciprocal space point corresponding to a path coordinate
`point2path`	Method to find the path coordinate corresponding to a reciprocal space point coordinate
`remove_labels`	Method to remove a label associated with a reciprocal space point.
`scale_path`	Method to scale the arbitrary k path plotting coordinates to a certain range.

add_labels(labels_dict_input)

Method to add labels associated with a reciprocal space point. For example, point = [0,0,0] and label = ‘gamma’

Parameters:

points (list) – A list of reciprocal space points
labels_dict_input (dict) – A dictionary with the keys corresponding to reciprocal space point names, and values corresponding tolerance reciprocal space points

convert_units(new_units, in_place=True)

Method to convert the assumed units between crystal and cartesian coordinates.

new_unitsstr: The new units to use, either crystal or cartesian (or some valid variation of those names)
in_placebool, optional: If true, the new units will be assumed in all future calls to the RecipPtDB.

Returns:: points – The stored points in the new units
Return type:: array

distances(point)

Method to compute the distances between each reciprocal space point in the points property and an inputted reciprocal space point

Parameters:: point (array) – The reciprocal space point that distances will be computed from
Returns:: distances – an array of distances between each reciprocal space point in the database and the inputted point
Return type:: array

find(point, max_dist=0.025, nearest=True)

Method to find the index or indices of a particular point

Parameters:

point (array) – The reciprocal space point to be searched
max_dist (float, optional) – The maximum distance between the point to locate and the points identified as matches
nearest (bool, optional) – If True, only the nearest match, or matches in the case of duplicate points, are returned (even if other points are within the max_dist)

Returns:

points_indices – The indices of the matching reciprocal space point in the points array

Return type:

list

classmethod from_lattice(points, units, lat, recip_lat, path=None, path_units='arbitrary', labels={})

Class method to create a RecipPtDB from one set of reciprocal space points and the lattice information.

Parameters:

points (array_like) – Array of column-oriented reciprocal space points in cartesian or crystal coordinates. If clearly not column-oriented (i.e. the number of columns, but not rows, is 3), points will be reshaped.
units (str) – The units points are given in
lat (array) – 3x3 array of lattice vectors [v1, v2, v3] in units of alat
recip_lat (array) – 3x3 array of reciprocal lattice vectors [v1, v2, v3] in units of 2pi/a
path (array, optional) – Array of values corresponding to each reciprocal space point, for plotting purposes
path_units (str, optional) – Units of the path points, typically arbitrary
labels (dict, optional) – Dictionary of reciprocal space point labels example: {“Gamma”: [0, 0, 0], ‘L’: [.5,.5,.5]}

Returns:

points_db – The RecipPtDB created from the lattice information and reciprocal space points

Return type:

RecipPtDB

path2point(path_coord, atol=1e-05, rtol=0.01, nearest=True)

Method to find the reciprocal space point corresponding to a path coordinate

Parameters:

path_coord (float) – The path coordinate to be converted to a point
atol (float, optional)
coordinates (The absolute tolerance between the path coordinate to locate and the matching path)
rtol (float, optional) – The relative tolerance between the path coordinate to locate and the matching path coordinates
nearest (bool, optional) – If True, only the nearest path coordinate, or coordinates in the case of repeats, are returned (even if other points are within the absolute and relative tolerance)

Returns:

point – The reciprocal space point(s) of the corresponding path coordinate

Return type:

array

point2path(point, max_dist=0.025, nearest=True)

Method to find the path coordinate corresponding to a reciprocal space point coordinate

Parameters:

point (array_like) – The reciprocal space point to be searched
max_dist (float, optional) – The maximum distance between the point to locate and the points identified as matches
nearest (bool, optional) – If True, only the nearest match, or matches in the case of duplicate points, are returned (even if other points are within the max_dist)

Returns:

path_coord – The path coordinates of the corresponding reciprocal space point(s)

Return type:

array

remove_labels(labels_list)

Method to remove a label associated with a reciprocal space point. For example, point = [0,0,0] and label = ‘gamma’

Parameters:: labels_list (array_like) – The set of labels (keys in self.labels) to remove

scale_path(range_min, range_max)

Method to scale the arbitrary k path plotting coordinates to a certain range.

Parameters:

range_min (float) – Lower limit of the range to which the k path coordinates will be scaled.
range_max (float) – Upper limit of the range to which the k path coordinates will be scaled.

Return type:

None