Get_pchg_lcao Class Reference

Manages the computation of the charge densities for different bands (band-decomposed charge densities). More...

#include <get_pchg_lcao.h>

Collaboration diagram for Get_pchg_lcao:

Public Member Functions
	Get_pchg_lcao (psi::Psi< double > *psi_gamma_in, const Parallel_Orbitals *ParaV_in)
	Get_pchg_lcao (psi::Psi< std::complex< double > > *psi_k_in, const Parallel_Orbitals *ParaV_in)
	~Get_pchg_lcao ()
void	begin (double **rho, const ModuleBase::matrix &wg, const std::vector< double > &ef_all_spin, const int rhopw_nrxx, const std::vector< int > &out_pchg, const int nbands, const double nelec, const int nspin, const UnitCell *ucell_in, const Parallel_Grid &pgrid, const Grid_Driver *GridD_in, const K_Vectors &kv, const std::string &global_out_dir, std::ofstream &ofs_running)
void	begin (double **rho, std::complex< double > **rhog, const ModuleBase::matrix &wg, const std::vector< double > &ef_all_spin, const ModulePW::PW_Basis *rho_pw, const int rhopw_nrxx, const std::vector< int > &out_pchg, const int nbands, const double nelec, const int nspin, UnitCell *ucell_in, const Parallel_Grid &pgrid, const Grid_Driver *GridD_in, const K_Vectors &kv, const std::string &global_out_dir, std::ofstream &ofs_running, const bool if_separate_k, const int chr_ngmc)

Private Member Functions
void	prepare_get_pchg (std::ofstream &ofs_running)
void	select_bands (const std::vector< int > &out_pchg, const int nbands, const int fermi_band)
	Set this->bands_picked_ according to the mode, and process an error if the mode is not recognized.
void	idmatrix (const int &ib, const int nspin, const double &nelec, const ModuleBase::matrix &wg, elecstate::DensityMatrix< double, double > &DM, const K_Vectors &kv)
	Calculates the density matrix for a given band.
void	idmatrix (const int &ib, const int nspin, const double &nelec, const ModuleBase::matrix &wg, elecstate::DensityMatrix< std::complex< double >, double > &DM, const K_Vectors &kv, const bool if_separate_k)

Private Attributes
std::vector< int >	bands_picked_
psi::Psi< double > *	psi_gamma = nullptr
psi::Psi< std::complex< double > > *	psi_k = nullptr
const Parallel_Orbitals *	ParaV

Detailed Description

Manages the computation of the charge densities for different bands (band-decomposed charge densities).

This class is responsible for initializing and managing the charge state computation process, offering functionality to calculate and plot the decomposed charge density for specified bands.

Constructor & Destructor Documentation

Get_pchg_lcao() [1/2]

Get_pchg_lcao::Get_pchg_lcao	(	psi::Psi< double > *	psi_gamma_in,
		const Parallel_Orbitals *	ParaV_in
	)

Get_pchg_lcao() [2/2]

Get_pchg_lcao::Get_pchg_lcao	(	psi::Psi< std::complex< double > > *	psi_k_in,
		const Parallel_Orbitals *	ParaV_in
	)

~Get_pchg_lcao()

Get_pchg_lcao::~Get_pchg_lcao

(

)

Member Function Documentation

begin() [1/2]

void Get_pchg_lcao::begin	(	double **	rho,
		const ModuleBase::matrix &	wg,
		const std::vector< double > &	ef_all_spin,
		const int	rhopw_nrxx,
		const std::vector< int > &	out_pchg,
		const int	nbands,
		const double	nelec,
		const int	nspin,
		const UnitCell *	ucell_in,
		const Parallel_Grid &	pgrid,
		const Grid_Driver *	GridD_in,
		const K_Vectors &	kv,
		const std::string &	global_out_dir,
		std::ofstream &	ofs_running
	)

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begin() [2/2]

void Get_pchg_lcao::begin	(	double **	rho,
		std::complex< double > **	rhog,
		const ModuleBase::matrix &	wg,
		const std::vector< double > &	ef_all_spin,
		const ModulePW::PW_Basis *	rho_pw,
		const int	rhopw_nrxx,
		const std::vector< int > &	out_pchg,
		const int	nbands,
		const double	nelec,
		const int	nspin,
		UnitCell *	ucell_in,
		const Parallel_Grid &	pgrid,
		const Grid_Driver *	GridD_in,
		const K_Vectors &	kv,
		const std::string &	global_out_dir,
		std::ofstream &	ofs_running,
		const bool	if_separate_k,
		const int	chr_ngmc
	)

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idmatrix() [1/2]

void Get_pchg_lcao::idmatrix ( const int &  ib, const int  nspin, const double &  nelec, const ModuleBase::matrix &  wg, elecstate::DensityMatrix< double, double > &  DM, const K_Vectors &  kv  )

private

Calculates the density matrix for a given band.

This method calculates the density matrix for a given band using the wave function coefficients. It performs a matrix multiplication to produce the density matrix.

Parameters

ib	Band index.
nspin	Number of spin channels.
nelec	Total number of electrons.
wg	Weight matrix for bands and spins (k-points).
DM	Density matrix to be calculated.
kv	K-vectors.

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idmatrix() [2/2]

void Get_pchg_lcao::idmatrix ( const int &  ib, const int  nspin, const double &  nelec, const ModuleBase::matrix &  wg, elecstate::DensityMatrix< std::complex< double >, double > &  DM, const K_Vectors &  kv, const bool  if_separate_k  )

private

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prepare_get_pchg()

void Get_pchg_lcao::prepare_get_pchg ( std::ofstream &  ofs_running )

private

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select_bands()

void Get_pchg_lcao::select_bands ( const std::vector< int > &  out_pchg, const int  nbands, const int  fermi_band  )

private

Set this->bands_picked_ according to the mode, and process an error if the mode is not recognized.

Parameters

out_pchg	INPUT parameter out_pchg, vector.
nbands	INPUT parameter nbands.
fermi_band	Calculated Fermi band.

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Member Data Documentation

bands_picked_

std::vector<int> Get_pchg_lcao::bands_picked_

private

ParaV

const Parallel_Orbitals* Get_pchg_lcao::ParaV

private

psi_gamma

psi::Psi<double>* Get_pchg_lcao::psi_gamma = nullptr

private

psi_k

psi::Psi<std::complex<double> >* Get_pchg_lcao::psi_k = nullptr

private

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_io/get_pchg_lcao.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/get_pchg_lcao.cpp