LR::KernelXC Class Reference

Calculate the exchange-correlation (XC) kernel ($f_{xc}=\delta^2E_xc/\delta\rho^2$) and store its components. More...

#include <xc_kernel.h>

Collaboration diagram for LR::KernelXC:

Public Member Functions
	KernelXC (const ModulePW::PW_Basis &rho_basis, const UnitCell &ucell, const Charge &chg_gs, const Parallel_Grid &pgrid, const int &nspin, const std::string &kernel_name, const std::vector< std::string > &lr_init_xc_kernel, const bool openshell=false)
	~KernelXC ()
	CREF (vrho)
	CREF (vsigma)
	CREF (v2rho2)
	CREF (v2rhosigma)
	CREF (v2sigma2)
	CREF3 (v2rhosigma_2drho)
	CREF3 (v2sigma2_4drho)
	CREF3 (v2rhosigma_drho_singlet)
	CREF3 (v2rhosigma_drho_triplet)
	CREF3 (v2sigma2_drho_singlet)
	CREF3 (v2sigma2_drho_triplet)
	CREF3 (v2rhosigma_drho_uu)
	CREF3 (v2rhosigma_drho_ud)
	CREF3 (v2rhosigma_drho_du)
	CREF3 (v2rhosigma_drho_dd)
	CREF3 (v2sigma2_drho_uu_u)
	CREF3 (v2sigma2_drho_uu_d)
	CREF3 (v2sigma2_drho_ud_u)
	CREF3 (v2sigma2_drho_ud_d)
	CREF3 (v2sigma2_drho_du_u)
	CREF3 (v2sigma2_drho_du_d)
	CREF3 (v2sigma2_drho_dd_u)
	CREF3 (v2sigma2_drho_dd_d)

Public Attributes
const std::vector< std::vector< ModuleBase::Vector3< double > > > &	drho_gs = drho_gs_

Private Types
using	Tvec = std::vector< double >
using	Tvec3 = std::vector< ModuleBase::Vector3< double > >

Private Attributes
std::vector< double >	vrho_
std::vector< double >	vsigma_
std::vector< double >	v2rho2_
std::vector< double >	v2rhosigma_
std::vector< double >	v2sigma2_
std::vector< std::vector< ModuleBase::Vector3< double > > >	drho_gs_
	$\nabla\rho$ of the ground state, size: nspin*nrxx
std::vector< ModuleBase::Vector3< double > >	v2rhosigma_2drho_
	$f^{\rho\sigma}*\nabla\rho *2$
std::vector< ModuleBase::Vector3< double > >	v2sigma2_4drho_
	$f^{\sigma\sigma}*\nabla\rho *4$
Tvec3	v2rhosigma_drho_singlet_
	$2(f^{\rho_u\sigma_{uu}}+f^{\rho_u\sigma_{ud}}+f^{\rho_u\sigma_{dd}})*\nabla\rho)$
Tvec3	v2rhosigma_drho_triplet_
	$2(f^{\rho_u\sigma_{uu}}-f^{\rho_u\sigma_{ud}})*\nabla\rho)$
Tvec3	v2sigma2_drho_singlet_
Tvec3	v2sigma2_drho_triplet_
	< $(4f^{\sigma_{uu}\sigma_{uu}}+6f^{\sigma_{uu}\sigma_{ud}}+4f^{\sigma_{uu}\sigma_{dd}}+2f^{\sigma_{ud}\sigma_{ud}}+2f^{\sigma_{ud}\sigma_{dd}})\nabla\rho$
Tvec3	v2rhosigma_drho_uu_
	< $(4f^{\sigma_{uu}\sigma_{uu}}+2f^{\sigma_{uu}\sigma_{ud}}-4f^{\sigma_{uu}\sigma_{dd}}-2f^{\sigma_{ud}\sigma_{dd}})\nabla\rho$
Tvec3	v2rhosigma_drho_ud_
	$f^{\rho_u\sigma_{ud}}\nabla\rho_u+2f^{\rho_u\sigma_{dd}}\nabla\rho_d$
Tvec3	v2rhosigma_drho_du_
	$2f^{\rho_d\sigma_{uu}}\nabla\rho_u+f^{\rho_d\sigma_{ud}}\nabla\rho_d$
Tvec3	v2rhosigma_drho_dd_
	$f^{\rho_d\sigma_{ud}}\nabla\rho_u+2f^{\rho_d\sigma_{dd}}\nabla\rho_d$
Tvec3	v2sigma2_drho_uu_u_
Tvec3	v2sigma2_drho_uu_d_
	$4f^{\sigma_{uu}\sigma_{uu}}\nabla\rho_u+2f^{\sigma_{uu}\sigma_{ud}\nabla\rho_d$
Tvec3	v2sigma2_drho_ud_u_
	$2f^{\sigma_{uu}\sigma_{ud}}\nabla\rho_u+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_d$
Tvec3	v2sigma2_drho_ud_d_
	$2f^{\sigma_{uu}\sigma_{ud}}\nabla\rho_u+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_d$
Tvec3	v2sigma2_drho_du_u_
	$4f^{\sigma_{uu}\sigma_{dd}}\nabla\rho_u+2f^{\sigma_{ud}\sigma_{dd}\nabla\rho_d$
Tvec3	v2sigma2_drho_du_d_
	$4f^{\sigma_{uu}\sigma_{dd}}\nabla\rho_d+2f^{\sigma_{uu}\sigma_{ud}\nabla\rho_u$
Tvec3	v2sigma2_drho_dd_u_
	$2f^{\sigma_{ud}\sigma_{dd}}\nabla\rho_d+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_u$
Tvec3	v2sigma2_drho_dd_d_
	$2f^{\sigma_{ud}\sigma_{dd}}\nabla\rho_d+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_u$
const ModulePW::PW_Basis &	rho_basis_
	$4f^{\sigma_{dd}\sigma_{dd}}\nabla\rho_d+2f^{\sigma_{ud}\sigma_{dd}\nabla\rho_u$
const bool	openshell_ = false

Detailed Description

Calculate the exchange-correlation (XC) kernel ($f_{xc}=\delta^2E_xc/\delta\rho^2$) and store its components.

Member Typedef Documentation

Tvec

using LR::KernelXC::Tvec = std::vector<double>

private

Tvec3

using LR::KernelXC::Tvec3 = std::vector<ModuleBase::Vector3<double> >

private

Constructor & Destructor Documentation

KernelXC()

LR::KernelXC::KernelXC	(	const ModulePW::PW_Basis &	rho_basis,
		const UnitCell &	ucell,
		const Charge &	chg_gs,
		const Parallel_Grid &	pgrid,
		const int &	nspin,
		const std::string &	kernel_name,
		const std::vector< std::string > &	lr_init_xc_kernel,
		const bool	openshell = false
	)

Here is the call graph for this function:

~KernelXC()

LR::KernelXC::~KernelXC ( )

inline

Member Function Documentation

CREF() [1/5]

LR::KernelXC::CREF

(

v2rho2

)

CREF() [2/5]

LR::KernelXC::CREF

(

v2rhosigma

)

CREF() [3/5]

LR::KernelXC::CREF

(

v2sigma2

)

CREF() [4/5]

LR::KernelXC::CREF

(

vrho

)

CREF() [5/5]

LR::KernelXC::CREF

(

vsigma

)

CREF3() [1/18]

LR::KernelXC::CREF3

(

v2rhosigma_2drho

)

CREF3() [2/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_dd

)

CREF3() [3/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_du

)

CREF3() [4/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_singlet

)

CREF3() [5/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_triplet

)

CREF3() [6/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_ud

)

CREF3() [7/18]

LR::KernelXC::CREF3

(

v2rhosigma_drho_uu

)

CREF3() [8/18]

LR::KernelXC::CREF3

(

v2sigma2_4drho

)

CREF3() [9/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_dd_d

)

CREF3() [10/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_dd_u

)

CREF3() [11/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_du_d

)

CREF3() [12/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_du_u

)

CREF3() [13/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_singlet

)

CREF3() [14/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_triplet

)

CREF3() [15/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_ud_d

)

CREF3() [16/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_ud_u

)

CREF3() [17/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_uu_d

)

CREF3() [18/18]

LR::KernelXC::CREF3

(

v2sigma2_drho_uu_u

)

Member Data Documentation

drho_gs

const std::vector<std::vector<ModuleBase::Vector3<double> > >& LR::KernelXC::drho_gs = drho_gs_

drho_gs_

std::vector<std::vector<ModuleBase::Vector3<double> > > LR::KernelXC::drho_gs_

private

$\nabla\rho$ of the ground state, size: nspin*nrxx

openshell_

const bool LR::KernelXC::openshell_ = false

private

rho_basis_

const ModulePW::PW_Basis& LR::KernelXC::rho_basis_

private

$4f^{\sigma_{dd}\sigma_{dd}}\nabla\rho_d+2f^{\sigma_{ud}\sigma_{dd}\nabla\rho_u$

v2rho2_

std::vector<double> LR::KernelXC::v2rho2_

private

v2rhosigma_

std::vector<double> LR::KernelXC::v2rhosigma_

private

v2rhosigma_2drho_

std::vector<ModuleBase::Vector3<double> > LR::KernelXC::v2rhosigma_2drho_

private

$f^{\rho\sigma}*\nabla\rho *2$

v2rhosigma_drho_dd_

Tvec3 LR::KernelXC::v2rhosigma_drho_dd_

private

$f^{\rho_d\sigma_{ud}}\nabla\rho_u+2f^{\rho_d\sigma_{dd}}\nabla\rho_d$

v2rhosigma_drho_du_

Tvec3 LR::KernelXC::v2rhosigma_drho_du_

private

$2f^{\rho_d\sigma_{uu}}\nabla\rho_u+f^{\rho_d\sigma_{ud}}\nabla\rho_d$

v2rhosigma_drho_singlet_

Tvec3 LR::KernelXC::v2rhosigma_drho_singlet_

private

$2(f^{\rho_u\sigma_{uu}}+f^{\rho_u\sigma_{ud}}+f^{\rho_u\sigma_{dd}})*\nabla\rho)$

v2rhosigma_drho_triplet_

Tvec3 LR::KernelXC::v2rhosigma_drho_triplet_

private

$2(f^{\rho_u\sigma_{uu}}-f^{\rho_u\sigma_{ud}})*\nabla\rho)$

v2rhosigma_drho_ud_

Tvec3 LR::KernelXC::v2rhosigma_drho_ud_

private

$f^{\rho_u\sigma_{ud}}\nabla\rho_u+2f^{\rho_u\sigma_{dd}}\nabla\rho_d$

v2rhosigma_drho_uu_

Tvec3 LR::KernelXC::v2rhosigma_drho_uu_

private

< $(4f^{\sigma_{uu}\sigma_{uu}}+2f^{\sigma_{uu}\sigma_{ud}}-4f^{\sigma_{uu}\sigma_{dd}}-2f^{\sigma_{ud}\sigma_{dd}})\nabla\rho$

$2f^{\rho_u\sigma_{uu}}\nabla\rho_u+f^{\rho_u\sigma_{ud}}\nabla\rho_d$

v2sigma2_

std::vector<double> LR::KernelXC::v2sigma2_

private

v2sigma2_4drho_

std::vector<ModuleBase::Vector3<double> > LR::KernelXC::v2sigma2_4drho_

private

$f^{\sigma\sigma}*\nabla\rho *4$

v2sigma2_drho_dd_d_

Tvec3 LR::KernelXC::v2sigma2_drho_dd_d_

private

$2f^{\sigma_{ud}\sigma_{dd}}\nabla\rho_d+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_u$

v2sigma2_drho_dd_u_

Tvec3 LR::KernelXC::v2sigma2_drho_dd_u_

private

$2f^{\sigma_{ud}\sigma_{dd}}\nabla\rho_d+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_u$

v2sigma2_drho_du_d_

Tvec3 LR::KernelXC::v2sigma2_drho_du_d_

private

$4f^{\sigma_{uu}\sigma_{dd}}\nabla\rho_d+2f^{\sigma_{uu}\sigma_{ud}\nabla\rho_u$

v2sigma2_drho_du_u_

Tvec3 LR::KernelXC::v2sigma2_drho_du_u_

private

$4f^{\sigma_{uu}\sigma_{dd}}\nabla\rho_u+2f^{\sigma_{ud}\sigma_{dd}\nabla\rho_d$

v2sigma2_drho_singlet_

Tvec3 LR::KernelXC::v2sigma2_drho_singlet_

private

v2sigma2_drho_triplet_

Tvec3 LR::KernelXC::v2sigma2_drho_triplet_

private

< $(4f^{\sigma_{uu}\sigma_{uu}}+6f^{\sigma_{uu}\sigma_{ud}}+4f^{\sigma_{uu}\sigma_{dd}}+2f^{\sigma_{ud}\sigma_{ud}}+2f^{\sigma_{ud}\sigma_{dd}})\nabla\rho$

v2sigma2_drho_ud_d_

Tvec3 LR::KernelXC::v2sigma2_drho_ud_d_

private

$2f^{\sigma_{uu}\sigma_{ud}}\nabla\rho_u+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_d$

v2sigma2_drho_ud_u_

Tvec3 LR::KernelXC::v2sigma2_drho_ud_u_

private

$2f^{\sigma_{uu}\sigma_{ud}}\nabla\rho_u+f^{\sigma_{ud}\sigma_{ud}}\nabla\rho_d$

v2sigma2_drho_uu_d_

Tvec3 LR::KernelXC::v2sigma2_drho_uu_d_

private

$4f^{\sigma_{uu}\sigma_{uu}}\nabla\rho_u+2f^{\sigma_{uu}\sigma_{ud}\nabla\rho_d$

v2sigma2_drho_uu_u_

Tvec3 LR::KernelXC::v2sigma2_drho_uu_u_

private

vrho_

std::vector<double> LR::KernelXC::vrho_

private

vsigma_

std::vector<double> LR::KernelXC::vsigma_

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/potentials/xc_kernel.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/potentials/xc_kernel.cpp