occ::qm::IntegralEngineDF Class Reference

#include <integral_engine_df.h>

Public Types
enum	Policy { Choose , Direct , Stored }
using	ShellPairList = std::vector< std::vector< size_t > >
using	ShellList = std::vector< Shell >
using	AtomList = std::vector< occ::core::Atom >
using	ShellKind = Shell::Kind
using	Op = cint::Operator
using	Buffer = std::vector< double >
using	IntegralResult = IntegralEngine::IntegralResult< 3 >

Public Member Functions
	IntegralEngineDF (const AtomList &atoms, const ShellList &ao, const ShellList &df)
Mat	exchange (const MolecularOrbitals &mo)
Mat	coulomb (const MolecularOrbitals &mo)
JKPair	coulomb_and_exchange (const MolecularOrbitals &mo)
Mat	fock_operator (const MolecularOrbitals &mo)
void	set_integral_policy (Policy p)
Policy	integral_policy () const
void	set_coulomb_method (CoulombMethod method)
	Set the method used for Coulomb matrix computation.
CoulombMethod	coulomb_method () const
	Get the current Coulomb method.
void	set_range_separated_omega (double omega)
void	set_precision (double precision)
double	precision () const
const IntegralEngine &	ao_engine () const
const IntegralEngine &	aux_engine () const
const Mat &	integral_store () const
const Eigen::LLT< Mat > &	coulomb_metric () const
	Cholesky factorization of the Coulomb metric V=(P|Q), V = L Lᵀ.
void	compute_stored_integrals ()
Mat	build_b_direct (Eigen::Ref< const Mat > C_left, Eigen::Ref< const Mat > C_right) const
	Integral-direct density-fitting B tensor for the given MO coefficient blocks: B(i*nR + a, P) = Σ_μν C_left(μ,i) C_right(ν,a) (μν|P), streamed without materializing the dense (μν|P) store.

Member Typedef Documentation

AtomList

using occ::qm::IntegralEngineDF::AtomList = std::vector<occ::core::Atom>

Buffer

using occ::qm::IntegralEngineDF::Buffer = std::vector<double>

IntegralResult

using occ::qm::IntegralEngineDF::IntegralResult = IntegralEngine::IntegralResult<3>

Op

using occ::qm::IntegralEngineDF::Op = cint::Operator

ShellKind

using occ::qm::IntegralEngineDF::ShellKind = Shell::Kind

ShellList

using occ::qm::IntegralEngineDF::ShellList = std::vector<Shell>

ShellPairList

using occ::qm::IntegralEngineDF::ShellPairList = std::vector<std::vector<size_t> >

Member Enumeration Documentation

Policy

enum occ::qm::IntegralEngineDF::Policy

Enumerator
Choose
Direct
Stored

Constructor & Destructor Documentation

IntegralEngineDF()

occ::qm::IntegralEngineDF::IntegralEngineDF	(	const AtomList &	atoms,
		const ShellList &	ao,
		const ShellList &	df
	)

Member Function Documentation

ao_engine()

const IntegralEngine & occ::qm::IntegralEngineDF::ao_engine ( ) const

inline

aux_engine()

const IntegralEngine & occ::qm::IntegralEngineDF::aux_engine ( ) const

inline

build_b_direct()

Mat occ::qm::IntegralEngineDF::build_b_direct	(	Eigen::Ref< const Mat >	C_left,
		Eigen::Ref< const Mat >	C_right
	)		const

Integral-direct density-fitting B tensor for the given MO coefficient blocks: B(i*nR + a, P) = Σ_μν C_left(μ,i) C_right(ν,a) (μν|P), streamed without materializing the dense (μν|P) store.

Returns (nL*nR x naux).

compute_stored_integrals()

void occ::qm::IntegralEngineDF::compute_stored_integrals

(

)

coulomb()

Mat occ::qm::IntegralEngineDF::coulomb

(

const MolecularOrbitals &

mo

)

coulomb_and_exchange()

JKPair occ::qm::IntegralEngineDF::coulomb_and_exchange

(

const MolecularOrbitals &

mo

)

coulomb_method()

CoulombMethod occ::qm::IntegralEngineDF::coulomb_method ( ) const

inline

Get the current Coulomb method.

coulomb_metric()

const Eigen::LLT< Mat > & occ::qm::IntegralEngineDF::coulomb_metric ( ) const

inline

Cholesky factorization of the Coulomb metric V=(P|Q), V = L Lᵀ.

exchange()

Mat occ::qm::IntegralEngineDF::exchange

(

const MolecularOrbitals &

mo

)

fock_operator()

Mat occ::qm::IntegralEngineDF::fock_operator

(

const MolecularOrbitals &

mo

)

integral_policy()

Policy occ::qm::IntegralEngineDF::integral_policy ( ) const

inline

integral_store()

const Mat & occ::qm::IntegralEngineDF::integral_store ( ) const

inline

precision()

double occ::qm::IntegralEngineDF::precision ( ) const

inline

set_coulomb_method()

void occ::qm::IntegralEngineDF::set_coulomb_method

(

CoulombMethod

method

)

Set the method used for Coulomb matrix computation.

set_integral_policy()

void occ::qm::IntegralEngineDF::set_integral_policy ( Policy  p )

inline

set_precision()

void occ::qm::IntegralEngineDF::set_precision

(

double

precision

)

set_range_separated_omega()

void occ::qm::IntegralEngineDF::set_range_separated_omega

(

double

omega

)

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

• /home/runner/work/occ/occ/include/occ/qm/integral_engine_df.h