BigDFT.DoS module
This module is used to display the Density of States (DoS).
The Main Class of this module is DoS
. Essentially,
such class interpret the information coming from a set of energies and
represents in this way a curve that smears such energies.
- class DiracSuperposition(dos, wgts=[1.0])[source]
Sum of weighted Dirac deltas.
Defines a superposition of Dirac deltas which can be used to plot the density of states. Such deltas are given on a per k-point basis and can be also equipped with a array of weights, which may be useful to define Partial Density of States.
- Parameters
dos (matrix) – array containing the density of states per each k-point. Should be of shape 2, a list of energies per kpoint
wgts (float, array, matrix) – contains the weights of each of the k-points. Could be a constant, in which case the same weight is applied everywhere, a list (on a k-point basis), or a matrix, where each energy have its own weight.
- curve(xs, sigma, wgts=None)[source]
Output the quantities to be plotted.
Returns the x,y arrays that can be passed to plotting programs to represent the DoS.
- class DoS(bandarrays=None, energies=None, evals=None, logfiles_dict=None, units='eV', reference_fermi_level=None, label='1', sigma=0.2, fermi_level=None, norm=1.0, sdos=None, **kwargs)[source]
Density of states class.
Extract a quantity which is associated to the DoS, that can be plotted
- Parameters
energies (array-like) – a list of energies to be plotted. Useful for plotting a single DoS from an array.
evals (dict) – dictionary of eigenvalues from a logfile yaml serialization. May be useful if a
Logfile
class is not available.logfiles_dict (dict) – dictionary of
Logfile
class instances as values to be employed to create the set of DoS. The keys of the dictionary are the labels of the corresponding curves.reference_fermi_level (float) – useful in the case of a logfiles_dict. the value of the reference fermi level is compared with the fermi level of all the logfiles in order to align all the curves. It is assumed that the fermi levels are properly defined in all the logfiles.
units (str) – The units of the provided energies, and fermi_level. Should be AU of eV.
label (str) – label of the curve.
sigma (float) – smearing of the energies. Always provided in eV.
fermi_level (float) – set the value of the fermi energy.
norm (float, list) – weights of the
DiracSuperposition
instantation for each of the k-points.sdos – spatial density of states instantiation
**kwargs – keyword arguments of the
set_range()
method.
- append_from_bandarray(bandarrays, label)[source]
Add a new band array to the previous DoS.
This method can be called to include in the DoS the energies which come from another run.
- Parameters
bandarrays (BigDFT.BZ.BandArray) – a instance of the eigenvalues which come from a logfile. Can be retrieved by the BigDFT.Logfiles.Logfile.evals attribute of the class.
label (str) – id of the run.
- append_from_dict(evals, label)[source]
Get the energies from the different flavours given by the dict.
- set_range(npts=None, e_min=None, e_max=None, deltae=None)[source]
Adjust the range of the curves to be plotted/represented.
This function can be called if it is necessary to adjust the range of the curves.
- get_curves(range=None, sigma=None)[source]
Get the curves of the DoS instance, ready for plotting.
This function provides a dictionary of data for each of the curves which can be plots by the
plot()
method. They can be retrieved also to be plotted with other plotting tools.- Parameters
range (array) – the xrange to be employed for the curves. If not provided, use the
range
attribute of the instance.sigma (float) – the smearing of the dos. If not provided, use the
sigma
attribute of the instance.
- Returns
- a dicitonary of a label: (x,y) items,
where x,y are the data to be plotted. (x,y) is a py:class:~collections.namedtuple class instance, as returned from DiracSuperposition.
- Return type
- shift_curves(shift)[source]
Shift the curves.
Apply a constant or a per-curve shift on the data.
- Parameters
shift (float, list, dict) – the shift to be implemented. If it is a constant, it is performed on all the curves. If it is a list, the shif is performed on all the DoS, in appending order. Should have the same length of the labels. If is is a dict, it assumes the shift per label. Only the indicated DoS will be shifted. The units of the shift are always in eV.
- dump(**kwargs)[source]
Represent the dta to be plotted as a table.
This is a commodity function that can be used to redirect the output of the DoS into a file.
- Parameters
**kwargs – the arguments of the
get_curves()
method.- Returns
serialized DoS, gnuplot-friendly, can be written in a file.
- Return type
(str)