#include <xc_functional.h>

Collaboration diagram for XC_Functional:

Public Member Functions
	XC_Functional ()

	~XC_Functional ()

Static Public Member Functions
static std::tuple< double, double, ModuleBase::matrix >	v_xc (const int &nrxx, const Charge const chr, const UnitCell ucell)

static int	get_func_type ()

static void	set_xc_type (const std::string xc_func_in)

static void	set_hybrid_alpha (const double alpha_in)

static double	get_hybrid_alpha ()

static bool	get_ked_flag ()

static void	set_xc_first_loop (const UnitCell &ucell)
	Usually in exx caculation, the first SCF loop should be converged with PBE.

static std::vector< int >	get_func_id ()

static void	xc (const double &rho, double &exc, double &vxc)

static void	xc_spin (const double &rho, const double &zeta, double &exc, double &vxcup, double &vxcdw)

static void	gcxc (const double &rho, const double &grho, double &sxc, double &v1xc, double &v2xc)

static void	gcx_spin (double rhoup, double rhodw, double grhoup2, double grhodw2, double &sx, double &v1xup, double &v1xdw, double &v2xup, double &v2xdw)

static void	gcc_spin (double rho, double &zeta, double grho, double &sc, double &v1cup, double &v1cdw, double &v2c)

static void	gradcorr (double &etxc, double &vtxc, ModuleBase::matrix &v, const Charge const chr, ModulePW::PW_Basis rhopw, const UnitCell *ucell, std::vector< double > &stress_gga, const bool is_stress=false)

template<typename T , typename Device , typename Real = typename GetTypeReal<T>::type>
static void	grad_wfc (const int ik, const Real tpiba, const ModulePW::PW_Basis_K wfc_basis, const T rhog, T *grad)

static void	grad_rho (const std::complex< double > rhog, ModuleBase::Vector3< double > gdr, const ModulePW::PW_Basis *rho_basis, const double tpiba)

static void	grad_dot (const ModuleBase::Vector3< double > h, double dh, const ModulePW::PW_Basis *rho_basis, const double tpiba)

static void	noncolin_rho (double rhoout1, double rhoout2, double seg, const double const const rho, const int nrxx, const double ux_, const bool lsign_)

static void	slater (const double &rs, double &ex, double &vx)

static void	slater1 (const double &rs, double &ex, double &vx)

static void	slater_rxc (const double &rs, double &ex, double &vx)

static void	slater_spin (const double &rho, const double &zeta, double &ex, double &vxup, double &vxdw)

static void	slater1_spin (const double &rho, const double &zeta, double &ex, double &vxup, double &vxdw)

static void	slater_rxc_spin (const double &rho, const double &z, double &ex, double &vxup, double &vxdw)

static void	pw (const double &rs, const int &iflag, double &ec, double &vc)

static void	pz (const double &rs, const int &iflag, double &ec, double &vc)

static void	lyp (const double &rs, double &ec, double &vc)

static void	vwn (const double &rs, double &ec, double &vc)

static void	wigner (const double &rs, double &ec, double &vc)

static void	hl (const double &rs, double &ec, double &vc)

static void	gl (const double &rs, double &ec, double &vc)

static void	pw_spin (const double &rs, const double &zeta, double &ec, double &vcup, double &vcdw)

static void	pz_spin (const double &rs, const double &zeta, double &ec, double &vcup, double &vcdw)

static void	pz_polarized (const double &rs, double &ec, double &vc)

static void	becke88 (const double &rho, const double &grho, double &sx, double &v1x, double &v2x)

static void	ggax (const double &rho, const double &grho, double &sx, double &v1x, double &v2x)

static void	pbex (const double &rho, const double &grho, const int &iflag, double &sx, double &v1x, double &v2x)

static void	optx (const double rho, const double grho, double &sx, double &v1x, double &v2x)

static void	wcx (const double &rho, const double &grho, double &sx, double &v1x, double &v2x)

static void	becke88_spin (double rho, double grho, double &sx, double &v1x, double &v2x)

static void	perdew86 (const double rho, const double grho, double &sc, double &v1c, double &v2c)

static void	ggac (const double &rho, const double &grho, double &sc, double &v1c, double &v2c)

static void	pbec (const double &rho, const double &grho, const int &flag, double &sc, double &v1c, double &v2c)

static void	glyp (const double &rho, const double &grho, double &sc, double &v1c, double &v2c)

static void	perdew86_spin (double rho, double zeta, double grho, double &sc, double &v1cup, double &v1cdw, double &v2c)

static void	pbec_spin (double rho, double zeta, double grho, const int &flag, double &sc, double &v1cup, double &v1cdw, double &v2c)

static void	hcth (const double rho, const double grho, double &sx, double &v1x, double &v2x)

static void	pwcorr (const double r, const double c[], double &g, double &dg)

Static Private Attributes
static std::vector< int >	func_id

static int	func_type = 1

static bool	ked_flag = false

static bool	use_libxc = true

static double	hybrid_alpha = 0.25

static std::map< int, double >	scaling_factor_xc = { {1, 1.0} }

Constructor & Destructor Documentation

◆ XC_Functional()

XC_Functional::XC_Functional ( )

◆ ~XC_Functional()

XC_Functional::~XC_Functional ( )

Member Function Documentation

◆ becke88()

void XC_Functional::becke88	(	const double &	rho,
		const double &	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ becke88_spin()

void XC_Functional::becke88_spin	(	double	rho,
		double	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ gcc_spin()

void XC_Functional::gcc_spin	(	double	rho,
		double &	zeta,
		double	grho,
		double &	sc,
		double &	v1cup,
		double &	v1cdw,
		double &	v2c
	)

static

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◆ gcx_spin()

void XC_Functional::gcx_spin	(	double	rhoup,
		double	rhodw,
		double	grhoup2,
		double	grhodw2,
		double &	sx,
		double &	v1xup,
		double &	v1xdw,
		double &	v2xup,
		double &	v2xdw
	)

static

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◆ gcxc()

void XC_Functional::gcxc	(	const double &	rho,
		const double &	grho,
		double &	sxc,
		double &	v1xc,
		double &	v2xc
	)

static

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◆ get_func_id()

static std::vector< int > XC_Functional::get_func_id ( )

inlinestatic

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◆ get_func_type()

static int XC_Functional::get_func_type ( )

inlinestatic

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◆ get_hybrid_alpha()

static double XC_Functional::get_hybrid_alpha ( )

inlinestatic

◆ get_ked_flag()

static bool XC_Functional::get_ked_flag ( )

inlinestatic

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◆ ggac()

void XC_Functional::ggac	(	const double &	rho,
		const double &	grho,
		double &	sc,
		double &	v1c,
		double &	v2c
	)

static

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◆ ggax()

void XC_Functional::ggax	(	const double &	rho,
		const double &	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ gl()

void XC_Functional::gl	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ glyp()

void XC_Functional::glyp	(	const double &	rho,
		const double &	grho,
		double &	sc,
		double &	v1c,
		double &	v2c
	)

static

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◆ grad_dot()

void XC_Functional::grad_dot	(	const ModuleBase::Vector3< double > *	h,
		double *	dh,
		const ModulePW::PW_Basis *	rho_basis,
		const double	tpiba
	)

static

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◆ grad_rho()

void XC_Functional::grad_rho	(	const std::complex< double > *	rhog,
		ModuleBase::Vector3< double > *	gdr,
		const ModulePW::PW_Basis *	rho_basis,
		const double	tpiba
	)

static

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◆ grad_wfc()

template<typename T , typename Device , typename Real >

template void XC_Functional::grad_wfc< std::complex< double >, base_device::DEVICE_CPU, double >	(	const int	ik,
		const Real	tpiba,
		const ModulePW::PW_Basis_K *	wfc_basis,
		const T *	rhog,
		T *	grad
	)

static

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◆ gradcorr()

void XC_Functional::gradcorr	(	double &	etxc,
		double &	vtxc,
		ModuleBase::matrix &	v,
		const Charge *const	chr,
		ModulePW::PW_Basis *	rhopw,
		const UnitCell *	ucell,
		std::vector< double > &	stress_gga,
		const bool	is_stress = `false`
	)

static

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◆ hcth()

void XC_Functional::hcth	(	const double	rho,
		const double	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ hl()

void XC_Functional::hl	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ lyp()

void XC_Functional::lyp	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ noncolin_rho()

void XC_Functional::noncolin_rho	(	double *	rhoout1,
		double *	rhoout2,
		double *	seg,
		const double const const	rho,
		const int	nrxx,
		const double *	ux_,
		const bool	lsign_
	)

static

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◆ optx()

void XC_Functional::optx	(	const double	rho,
		const double	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ pbec()

void XC_Functional::pbec	(	const double &	rho,
		const double &	grho,
		const int &	flag,
		double &	sc,
		double &	v1c,
		double &	v2c
	)

static

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◆ pbec_spin()

void XC_Functional::pbec_spin	(	double	rho,
		double	zeta,
		double	grho,
		const int &	flag,
		double &	sc,
		double &	v1cup,
		double &	v1cdw,
		double &	v2c
	)

static

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◆ pbex()

void XC_Functional::pbex	(	const double &	rho,
		const double &	grho,
		const int &	iflag,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ perdew86()

void XC_Functional::perdew86	(	const double	rho,
		const double	grho,
		double &	sc,
		double &	v1c,
		double &	v2c
	)

static

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◆ perdew86_spin()

void XC_Functional::perdew86_spin	(	double	rho,
		double	zeta,
		double	grho,
		double &	sc,
		double &	v1cup,
		double &	v1cdw,
		double &	v2c
	)

static

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◆ pw()

void XC_Functional::pw	(	const double &	rs,
		const int &	iflag,
		double &	ec,
		double &	vc
	)

static

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◆ pw_spin()

void XC_Functional::pw_spin	(	const double &	rs,
		const double &	zeta,
		double &	ec,
		double &	vcup,
		double &	vcdw
	)

static

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◆ pwcorr()

void XC_Functional::pwcorr	(	const double	r,
		const double	c[],
		double &	g,
		double &	dg
	)

static

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◆ pz()

void XC_Functional::pz	(	const double &	rs,
		const int &	iflag,
		double &	ec,
		double &	vc
	)

static

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◆ pz_polarized()

void XC_Functional::pz_polarized	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ pz_spin()

void XC_Functional::pz_spin	(	const double &	rs,
		const double &	zeta,
		double &	ec,
		double &	vcup,
		double &	vcdw
	)

static

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◆ set_hybrid_alpha()

void XC_Functional::set_hybrid_alpha ( const double alpha_in )

static

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◆ set_xc_first_loop()

void XC_Functional::set_xc_first_loop ( const UnitCell & ucell )

static

Usually in exx caculation, the first SCF loop should be converged with PBE.

In the special "two-level" calculation case, the first scf iteration only calculate the functional without exact exchange. but in "nscf" calculation, there is no need of "two-level" method.

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◆ set_xc_type()

void XC_Functional::set_xc_type ( const std::string xc_func_in )

static

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◆ slater()

void XC_Functional::slater	(	const double &	rs,
		double &	ex,
		double &	vx
	)

static

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◆ slater1()

void XC_Functional::slater1	(	const double &	rs,
		double &	ex,
		double &	vx
	)

static

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◆ slater1_spin()

void XC_Functional::slater1_spin	(	const double &	rho,
		const double &	zeta,
		double &	ex,
		double &	vxup,
		double &	vxdw
	)

static

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◆ slater_rxc()

void XC_Functional::slater_rxc	(	const double &	rs,
		double &	ex,
		double &	vx
	)

static

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◆ slater_rxc_spin()

void XC_Functional::slater_rxc_spin	(	const double &	rho,
		const double &	z,
		double &	ex,
		double &	vxup,
		double &	vxdw
	)

static

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◆ slater_spin()

void XC_Functional::slater_spin	(	const double &	rho,
		const double &	zeta,
		double &	ex,
		double &	vxup,
		double &	vxdw
	)

static

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◆ v_xc()

std::tuple< double, double, ModuleBase::matrix > XC_Functional::v_xc	(	const int &	nrxx,
		const Charge *const	chr,
		const UnitCell *	ucell
	)

static

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◆ vwn()

void XC_Functional::vwn	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ wcx()

void XC_Functional::wcx	(	const double &	rho,
		const double &	grho,
		double &	sx,
		double &	v1x,
		double &	v2x
	)

static

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◆ wigner()

void XC_Functional::wigner	(	const double &	rs,
		double &	ec,
		double &	vc
	)

static

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◆ xc()

void XC_Functional::xc	(	const double &	rho,
		double &	exc,
		double &	vxc
	)

static

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◆ xc_spin()

void XC_Functional::xc_spin	(	const double &	rho,
		const double &	zeta,
		double &	exc,
		double &	vxcup,
		double &	vxcdw
	)

static

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Member Data Documentation

◆ func_id

std::vector< int > XC_Functional::func_id

staticprivate

◆ func_type

int XC_Functional::func_type = 1

staticprivate

◆ hybrid_alpha

double XC_Functional::hybrid_alpha = 0.25

staticprivate

◆ ked_flag

bool XC_Functional::ked_flag = false

staticprivate

◆ scaling_factor_xc

std::map< int, double > XC_Functional::scaling_factor_xc = { {1, 1.0} }

staticprivate

◆ use_libxc

bool XC_Functional::use_libxc = true

staticprivate

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

/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_mixing_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_energy_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_pw_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test_mpi/charge_mpi_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_funct_corr_gga.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_funct_corr_lda.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_funct_exch_gga.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_funct_exch_lda.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_funct_hcth.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional_vxc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional_wrapper_gcxc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/xc_functional_wrapper_xc.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/read_wf2rho_pw_test.cpp

Public Member Functions

Static Public Member Functions

Static Private Attributes

Constructor & Destructor Documentation

◆ XC_Functional()

◆ ~XC_Functional()

Member Function Documentation

◆ becke88()

◆ becke88_spin()

◆ gcc_spin()

◆ gcx_spin()

◆ gcxc()

◆ get_func_id()

◆ get_func_type()

◆ get_hybrid_alpha()

◆ get_ked_flag()

◆ ggac()

◆ ggax()

◆ gl()

◆ glyp()

◆ grad_dot()

◆ grad_rho()

◆ grad_wfc()

◆ gradcorr()

◆ hcth()

◆ hl()

◆ lyp()

◆ noncolin_rho()

◆ optx()

◆ pbec()

◆ pbec_spin()

◆ pbex()

◆ perdew86()

◆ perdew86_spin()

◆ pw()

◆ pw_spin()

◆ pwcorr()

◆ pz()

◆ pz_polarized()

◆ pz_spin()

◆ set_hybrid_alpha()

◆ set_xc_first_loop()

◆ set_xc_type()

◆ slater()

◆ slater1()

◆ slater1_spin()

◆ slater_rxc()

◆ slater_rxc_spin()

◆ slater_spin()

◆ v_xc()

◆ vwn()

◆ wcx()

◆ wigner()

◆ xc()

◆ xc_spin()

Member Data Documentation

◆ func_id

◆ func_type

◆ hybrid_alpha

◆ ked_flag

◆ scaling_factor_xc

◆ use_libxc