triqs::modest::band_dispersion

#include <triqs_modest/downfolding.hpp>

Detailed Description

The one-body dispersion as a function of momentum.

The band dispersion typically corresponds to the solution of a (Kohn-Sham) Hamiltonian which has been diagonalized in momentum space and formulated in a basis of Bloch states \( | \phi_{\nu\mathbf{k}} \rangle \) with corresponding eigenvalues ( \(\varepsilon_{\nu\mathbf{k}}^{\sigma}\)).

A band dispersion object contains the DFT band structure \(\varepsilon_{\nu\mathbf{k}}^{\sigma}\), weights in the Brillouin zone, and the spin kind used in the DFT calculation.

Definition at line 37 of file downfolding.hpp.

Public Member Functions
nda::matrix_const_view< dcomplex >	H (long sigma, long k_idx) const
	Get \( H^{\sigma}_{\nu\nu'}(\mathbf{k}) \) for a given \( \mathbf{k} \) and \( \sigma \).
long	n_k () const
	Number of k-points in the grid.
long	N_nu (long sigma, long k_idx) const
	Number of bands for a given k-point and spin \( \sigma \).
bool	operator== (band_dispersion const &) const =default
	Equality comparison operator.

Public Attributes
nda::array< dcomplex, 4 >	H_k
	Hamiltonian \( H^{\sigma}_{\nu\nu'}(\mathbf{k}) \).
nda::array< double, 1 >	k_weights
	Weight in the BZ for each k-point.
bool	matrix_valued
	Is the dispersion matrix-valued?
nda::array< long, 2 >	n_bands_per_k
	Number of bands for each k-point and \( \sigma \).
spin_kind_e	spin_kind
	Spin kind of the one-body data.

Friends
void	mpi_broadcast (band_dispersion &x, mpi::communicator c={}, int root=0)
	MPI broadcast.
std::ostream &	operator<< (std::ostream &out, band_dispersion const &bd)
	Print information about a band_dispersion object.

Member Function Documentation

H()

nda::matrix_const_view< dcomplex > triqs::modest::band_dispersion::H ( long  sigma, long  k_idx  ) const

inline

Get \( H^{\sigma}_{\nu\nu'}(\mathbf{k}) \) for a given \( \mathbf{k} \) and \( \sigma \).

Parameters

sigma	Spin index \( \sigma \).
k_idx	Index of the k-point in the grid.

Returns

Matrix view of \( H^{\sigma}_{\nu\nu'}(\mathbf{k}) \) in \( (\nu, \nu') \) for a given \( \mathbf{k} \) and \( \sigma \).

Definition at line 75 of file downfolding.hpp.

n_k()

long triqs::modest::band_dispersion::n_k ( ) const

inline

Number of k-points in the grid.

Definition at line 85 of file downfolding.hpp.

N_nu()

long triqs::modest::band_dispersion::N_nu ( long  sigma, long  k_idx  ) const

inline

Number of bands for a given k-point and spin \( \sigma \).

Definition at line 82 of file downfolding.hpp.

operator==()

bool triqs::modest::band_dispersion::operator== ( band_dispersion const &  ) const

default

Equality comparison operator.

Friends And Related Symbol Documentation

mpi_broadcast

void mpi_broadcast ( band_dispersion &  x, mpi::communicator  c = {}, int  root = 0  )

friend

MPI broadcast.

Definition at line 48 of file downfolding.hpp.

operator<<

std::ostream & operator<< ( std::ostream &  out, band_dispersion const &  bd  )

friend

Print information about a band_dispersion object.

Definition at line 14 of file printing.cpp.

Member Data Documentation

H_k

nda::array<dcomplex, 4> triqs::modest::band_dispersion::H_k

Hamiltonian \( H^{\sigma}_{\nu\nu'}(\mathbf{k}) \).

Definition at line 39 of file downfolding.hpp.

k_weights

nda::array<double, 1> triqs::modest::band_dispersion::k_weights

Weight in the BZ for each k-point.

Definition at line 41 of file downfolding.hpp.

matrix_valued

bool triqs::modest::band_dispersion::matrix_valued

Is the dispersion matrix-valued?

Definition at line 42 of file downfolding.hpp.

n_bands_per_k

nda::array<long, 2> triqs::modest::band_dispersion::n_bands_per_k

Number of bands for each k-point and \( \sigma \).

Definition at line 40 of file downfolding.hpp.

spin_kind

spin_kind_e triqs::modest::band_dispersion::spin_kind

Spin kind of the one-body data.

Definition at line 38 of file downfolding.hpp.

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The documentation for this struct was generated from the following file:

• triqs_modest/downfolding.hpp