sirius::XC_functional_base Class Reference

Interface class to Libxc. More...

#include <xc_functional_base.hpp>

Inherited by sirius::XC_functional.

Public Member Functions
	XC_functional_base (const std::string libxc_name__, int num_spins__)
	XC_functional_base (XC_functional_base &&src__)
const std::string	name () const
const std::string	refs () const
int	family () const
xc_func_type *	handler ()
bool	is_lda () const
bool	is_gga () const
int	kind () const
bool	is_exchange () const
bool	is_correlation () const
bool	is_exchange_correlation () const
void	get_lda (const int size, const double *rho, double *v, double *e) const
	Get LDA contribution. More...
void	get_lda (const int size, const double *rho_up, const double *rho_dn, double *v_up, double *v_dn, double *e) const
	Get LSDA contribution. More...
void	get_gga (const int size, const double *rho, const double *sigma, double *vrho, double *vsigma, double *e) const
	Get GGA contribution. More...
void	get_gga (const int size, const double *rho_up, const double *rho_dn, const double *sigma_uu, const double *sigma_ud, const double *sigma_dd, double *vrho_up, double *vrho_dn, double *vsigma_uu, double *vsigma_ud, double *vsigma_dd, double *e) const
	Get spin-resolved GGA contribution. More...
void	set_dens_threshold (double tre)
	set density threshold of libxc, if density is below tre, all xc output will be set to 0. More...

Protected Attributes
std::string	libxc_name_
int	num_spins_
std::unique_ptr< xc_func_type >	handler_ {nullptr}
bool	libxc_initialized_ {false}

Private Member Functions
	XC_functional_base (const XC_functional_base &src)=delete
XC_functional_base &	operator= (const XC_functional_base &src)=delete

Detailed Description

Interface class to Libxc.

Definition at line 1387 of file xc_functional_base.hpp.

Constructor & Destructor Documentation

XC_functional_base() [1/2]

sirius::XC_functional_base::XC_functional_base ( const std::string  libxc_name__, int  num_spins__  )

inline

Definition at line 1406 of file xc_functional_base.hpp.

XC_functional_base() [2/2]

sirius::XC_functional_base::XC_functional_base ( XC_functional_base &&  src__ )

inline

Definition at line 1433 of file xc_functional_base.hpp.

~XC_functional_base()

sirius::XC_functional_base::~XC_functional_base ( )

inline

Definition at line 1442 of file xc_functional_base.hpp.

Member Function Documentation

name()

const std::string sirius::XC_functional_base::name ( ) const

inline

Definition at line 1449 of file xc_functional_base.hpp.

refs()

const std::string sirius::XC_functional_base::refs ( ) const

inline

Definition at line 1458 of file xc_functional_base.hpp.

family()

int sirius::XC_functional_base::family ( ) const

inline

Definition at line 1475 of file xc_functional_base.hpp.

handler()

xc_func_type * sirius::XC_functional_base::handler ( )

inline

Definition at line 1488 of file xc_functional_base.hpp.

is_lda()

bool sirius::XC_functional_base::is_lda ( ) const

inline

Definition at line 1497 of file xc_functional_base.hpp.

is_gga()

bool sirius::XC_functional_base::is_gga ( ) const

inline

Definition at line 1502 of file xc_functional_base.hpp.

kind()

int sirius::XC_functional_base::kind ( ) const

inline

Definition at line 1507 of file xc_functional_base.hpp.

is_exchange()

bool sirius::XC_functional_base::is_exchange ( ) const

inline

Definition at line 1516 of file xc_functional_base.hpp.

is_correlation()

bool sirius::XC_functional_base::is_correlation ( ) const

inline

Definition at line 1521 of file xc_functional_base.hpp.

is_exchange_correlation()

bool sirius::XC_functional_base::is_exchange_correlation ( ) const

inline

Definition at line 1526 of file xc_functional_base.hpp.

get_lda() [1/2]

void sirius::XC_functional_base::get_lda ( const int  size, const double *  rho, double *  v, double *  e  ) const

inline

Get LDA contribution.

Definition at line 1532 of file xc_functional_base.hpp.

get_lda() [2/2]

void sirius::XC_functional_base::get_lda ( const int  size, const double *  rho_up, const double *  rho_dn, double *  v_up, double *  v_dn, double *  e  ) const

inline

Get LSDA contribution.

Definition at line 1560 of file xc_functional_base.hpp.

get_gga() [1/2]

void sirius::XC_functional_base::get_gga ( const int  size, const double *  rho, const double *  sigma, double *  vrho, double *  vsigma, double *  e  ) const

inline

Get GGA contribution.

Definition at line 1600 of file xc_functional_base.hpp.

get_gga() [2/2]

void sirius::XC_functional_base::get_gga ( const int  size, const double *  rho_up, const double *  rho_dn, const double *  sigma_uu, const double *  sigma_ud, const double *  sigma_dd, double *  vrho_up, double *  vrho_dn, double *  vsigma_uu, double *  vsigma_ud, double *  vsigma_dd, double *  e  ) const

inline

Get spin-resolved GGA contribution.

Definition at line 1626 of file xc_functional_base.hpp.

set_dens_threshold()

void sirius::XC_functional_base::set_dens_threshold ( double  tre )

inline

set density threshold of libxc, if density is below tre, all xc output will be set to 0.

Definition at line 1699 of file xc_functional_base.hpp.

Member Data Documentation

libxc_name_

std::string sirius::XC_functional_base::libxc_name_

protected

Definition at line 1390 of file xc_functional_base.hpp.

num_spins_

int sirius::XC_functional_base::num_spins_

protected

Definition at line 1392 of file xc_functional_base.hpp.

handler_

std::unique_ptr<xc_func_type> sirius::XC_functional_base::handler_ {nullptr}

protected

Definition at line 1394 of file xc_functional_base.hpp.

libxc_initialized_

bool sirius::XC_functional_base::libxc_initialized_ {false}

protected

Definition at line 1396 of file xc_functional_base.hpp.

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

• xc_functional_base.hpp