Window Class Reference

The window class contains the logic to decide whether to keep or discard a Bloch state. More...

#include <window.h>

Public Member Functions
	Window (Context &context, Particle &particle_, const double &temperatureMin=0., const double &temperatureMax=0., const double &chemicalPotentialMin=0., const double &chemicalPotentialMax=0.)
	Class constructor. More...
std::tuple< std::vector< double >, std::vector< int > >	apply (Eigen::VectorXd &energies)
	public interface to use the window, used by activeBandStructure. More...
int	getMethodUsed () const
	Returns the kind of energy filter used. More...

Static Public Attributes
static const int	nothing = 0
	nothing=0 identifies the do-nothing window
static const int	population = 1
	population labels the window type looking for partially occupied states
static const int	energy = 2
	energy labels the window type looking for states within two energy values
static const int	muEnergy = 3
	the window type is provided by the user as an energy range, where the values are a +/- range around mu

Detailed Description

Mainly used by ActiveBandStructure, it contains some criteria by which we decide to discard some points from the calculation. Only three filters are implemented: 1- no filter is applied 2- population: we discard states that are scarcely (or fully) populated. 3- energy: the user provides a lower an upper bound to the energies to be considered.

Constructor & Destructor Documentation

Window()

Window::Window	(	Context &	context,
		Particle &	particle_,
		const double &	temperatureMin = 0.,
		const double &	temperatureMax = 0.,
		const double &	chemicalPotentialMin = 0.,
		const double &	chemicalPotentialMax = 0.
	)

Parameters

context	object with user input
particle	object describing whether we have electrons or phonons.
temperatureMin	smallest value of temperature used in the calculation.
temperatureMax	largest value of temperature used.
chemicalPotentialMin	smallest value of chemical potential used in the calculation.
chemicalPotentialMax	largest value of chemical potential used in the calculation.

Note: temperatures and chemical potentials are used only if we are using a filter on populations.

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Member Function Documentation

apply()

std::tuple< std::vector< double >, std::vector< int > > Window::apply

(

Eigen::VectorXd &

energies

)

Parameters

energies: a list of energies, in absolute units. They should be using the same offset of the chemical potential. Nota Bene: the energies should be sorted! This is typically true if we are looping over the energies of a single wavevector.

Returns

filteredEnergies: the values of energies after the filter, an empty vector if nothing is found.

filteredBandsExtrema: the smallest and largest band index of the bands that pass the filter. We are assuming that the filtered energies are contiguous in the band index. Returns an empty vector if nothing goes past the filter.

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getMethodUsed()

int Window::getMethodUsed

(

)

const

Returns

method: an integer equal to either Window::nothing, Window::population, or Window::energy.

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