mpqc::lcao::XCFockBuilder< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::XCFockBuilder< Tile, Policy >

XCFockBuilder computes the exchange-correlation energy and potential using GauXC integrator

Public Types
using	base_type = FockBuilder< Tile, Policy >
using	array_type = typename base_type::array_type
using	arrayvec_type = typename base_type::arrayvec_type
using	result_type = typename base_type::result_type

Public Member Functions
	~XCFockBuilder ()=default
	XCFockBuilder (const KeyVal &kv)
result_type	operator() (arrayvec_type const &D, arrayvec_type const &, double) override
	computes the xc part of the Fock matrix (for KS-DFT) More...
void	register_fock (const arrayvec_type &fock, FormulaRegistry< array_type > &registry) const override
const auto &	functional () const
const auto &	integrator () const
const auto	func_is_hyb () const
const auto	func_hyb_exx () const

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::XCFockBuilder< Tile, Policy >::array_type = typename base_type::array_type

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::XCFockBuilder< Tile, Policy >::arrayvec_type = typename base_type::arrayvec_type

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::XCFockBuilder< Tile, Policy >::base_type = FockBuilder<Tile, Policy>

result_type

template<typename Tile , typename Policy >

using mpqc::lcao::XCFockBuilder< Tile, Policy >::result_type = typename base_type::result_type

Constructor & Destructor Documentation

~XCFockBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::XCFockBuilder< Tile, Policy >::~XCFockBuilder ( )

default

XCFockBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::XCFockBuilder< Tile, Policy >::XCFockBuilder ( const KeyVal &  kv )

inline

KeyVal constructor of XCFockBuilder

Parameters

kv

the KeyVal object; it will be queried for xc options: Keyword Type Default Description functional string none The functional to use for KS-DFT kernels vector of strings none The list of kernels to use for KS-DFT weights vector of doubles vector filled with 1 The list of weights to use with the kernels for KS-DFT

Supported Functionals

Functional	Composition
SVWN3	SlaterExchange + VWN3
SVWN5	SlaterExchange + VWN5
BLYP	B88 + LYP
B3LYP	0.08 SlaterExchange + 0.72 B88 + 0.81 LYP + 0.19 VWN5 + 0.20 HFX
PBE0	0.75 PBE_X + PBE_C + 0.25 HFX

Supported Exchange Kernels

Kernel	Name
SlaterExchange	Slater (LDA) exchange
PBE_X	Perdew-Burke-Ernzerhof exchange
B88	Becke 88

Supported Correlation Kernels

Kernel	Name
VWN3	Vosko-Wilk-Nusair 3
VWN5	Vosko-Wilk-Nusair 5
LYP	Lee-Yang-Parr
PBE_C	Perdew-Burke-Ernzerhof correlation
PZ81	Perdew-Zunger 81
PZ81_MOD	Perdew-Zunger 81 Mod
PW91_LDA	Perdew-Wang 91 LDA
PW91_LDA_MOD	Perdew-Wang 91 LDA Mod
PW91_LDA_RPA	Perdew-Wang 91 LDA RPA

Supported Hybrid Kernels

Kernel	Name
B3LYP	Becke 3-parameter Lee-Yang-Parr
PBE0	PBE0

Member Function Documentation

func_hyb_exx()

template<typename Tile , typename Policy >

const auto mpqc::lcao::XCFockBuilder< Tile, Policy >::func_hyb_exx ( ) const

inline

func_is_hyb()

template<typename Tile , typename Policy >

const auto mpqc::lcao::XCFockBuilder< Tile, Policy >::func_is_hyb ( ) const

inline

functional()

template<typename Tile , typename Policy >

const auto& mpqc::lcao::XCFockBuilder< Tile, Policy >::functional ( ) const

inline

integrator()

template<typename Tile , typename Policy >

const auto& mpqc::lcao::XCFockBuilder< Tile, Policy >::integrator ( ) const

inline

operator()()

template<typename Tile , typename Policy >

result_type mpqc::lcao::XCFockBuilder< Tile, Policy >::operator() ( arrayvec_type const &  D, arrayvec_type const &  , double    )

inlineoverride

computes the xc part of the Fock matrix (for KS-DFT)

Parameters

D	the (1-particle) density matrix

Returns

the xc contribution to the Fock matrix and xc energy with correction for nonlinearity

Note

currently only supports closed shell (D has only one DistArray)

register_fock()

template<typename Tile , typename Policy >

void mpqc::lcao::XCFockBuilder< Tile, Policy >::register_fock ( const arrayvec_type &  fock, FormulaRegistry< array_type > &  registry  ) const

inlineoverride

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

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/xc_fock_builder.h