sirius::XC_functional Class Reference

Interface class to Libxc. More...

#include <xc_functional.hpp>

Inherits sirius::XC_functional_base.

Public Member Functions
	XC_functional (spfft::Transform const &fft__, r3::matrix< double > const &lattice_vectors__, const std::string libxc_name__, int num_spins__)
	XC_functional (XC_functional &&src__)
const std::string	refs () const
int	family () const
bool	is_vdw () const
void	vdw_update_unit_cell (spfft::Transform const &fft__, r3::matrix< double > const &lattice_vectors__)
int	kind () const
Public Member Functions inherited from sirius::XC_functional_base
	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...

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

Additional Inherited Members
Protected Attributes inherited from sirius::XC_functional_base
std::string	libxc_name_
int	num_spins_
std::unique_ptr< xc_func_type >	handler_ {nullptr}
bool	libxc_initialized_ {false}

Detailed Description

Interface class to Libxc.

Definition at line 43 of file xc_functional.hpp.

Constructor & Destructor Documentation

XC_functional() [1/2]

sirius::XC_functional::XC_functional ( spfft::Transform const &  fft__, r3::matrix< double > const &  lattice_vectors__, const std::string  libxc_name__, int  num_spins__  )

inline

Definition at line 61 of file xc_functional.hpp.

XC_functional() [2/2]

sirius::XC_functional::XC_functional ( XC_functional &&  src__ )

inline

Definition at line 146 of file xc_functional.hpp.

~XC_functional()

sirius::XC_functional::~XC_functional ( )

inline

Definition at line 156 of file xc_functional.hpp.

Member Function Documentation

refs()

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

inline

Definition at line 167 of file xc_functional.hpp.

family()

int sirius::XC_functional::family ( ) const

inline

Definition at line 186 of file xc_functional.hpp.

is_vdw()

bool sirius::XC_functional::is_vdw ( ) const

inline

Definition at line 196 of file xc_functional.hpp.

vdw_update_unit_cell()

void sirius::XC_functional::vdw_update_unit_cell ( spfft::Transform const &  fft__, r3::matrix< double > const &  lattice_vectors__  )

inline

Definition at line 205 of file xc_functional.hpp.

kind()

int sirius::XC_functional::kind ( ) const

inline

Definition at line 219 of file xc_functional.hpp.

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

• xc_functional.hpp