mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory > Class Template Reference

Documentation

template<typename Tile, typename Policy, typename Factory>
class mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >

Computes Coulomb matrix using multipole-conserved DF-J approach.

Note

the multipole-conserved approach is insipred and contains as a special case (for 1-d periodic crystals) the PBC-RI-J approach of Burow, Sierka, and Mohamed (DOI 10.1063/1.3267858)

PBC DF-J precision control notes:

• evaluates 2-c Coulomb CNF (V) matrix to machine precision
• DF multipole moment ints are computed to machine precision / condition number of V(CNF)
• OBC multipole moment ints are computed to machine precision / condition number of OBS (~magnitude of D)
• CNF Coulomb potential matrix in DF basis (gamma) computed to target precision / condition number of V_p

Public Types
using	array_type = TA::DistArray< Tile, Policy >
using	result_type = std::tuple< array_type, std::optional< double > >
using	PTC_Builder = ThreeCenterContractionBuilder< Tile, Policy >

Public Member Functions
template<typename... DummyArgs>
	DfJBuilder (Factory &ao_factory, DummyArgs &&...)
	~DfJBuilder ()=default
result_type	operator() (array_type const &D, double target_precision)
template<typename MA_Builder >
result_type	operator() (array_type const &D, double target_precision, MA_Builder *ma_builder)
const Vector3i &	fock_lattice_range () const
const array_type &	rho () const
double	cnf_energy_correction () const

Member Typedef Documentation

array_type

template<typename Tile , typename Policy , typename Factory >

using mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::array_type = TA::DistArray<Tile, Policy>

PTC_Builder

template<typename Tile , typename Policy , typename Factory >

using mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::PTC_Builder = ThreeCenterContractionBuilder<Tile, Policy>

result_type

template<typename Tile , typename Policy , typename Factory >

using mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::result_type = std::tuple<array_type, std::optional<double> >

Constructor & Destructor Documentation

DfJBuilder()

template<typename Tile , typename Policy , typename Factory >

template<typename... DummyArgs>

mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::DfJBuilder ( Factory &  ao_factory, DummyArgs &&  ...  )

inline

~DfJBuilder()

template<typename Tile , typename Policy , typename Factory >

mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::~DfJBuilder ( )

default

Member Function Documentation

cnf_energy_correction()

template<typename Tile , typename Policy , typename Factory >

double mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::cnf_energy_correction ( ) const

inline

Returns

the CNF part of the first-order correction to the repulsion energy between exact and fitted densities in Eq. (45) of Eq. 10.1063/1.3267858, i.e.:

fock_lattice_range()

template<typename Tile , typename Policy , typename Factory >

const Vector3i& mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::fock_lattice_range ( ) const

inline

operator()() [1/2]

template<typename Tile , typename Policy , typename Factory >

DfJBuilder< Tile, Policy, Factory >::result_type mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::operator()	(	array_type const &	D,
		double	target_precision
	)

operator()() [2/2]

template<typename Tile , typename Policy , typename Factory >

template<typename MA_Builder >

DfJBuilder< Tile, Policy, Factory >::result_type mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::operator()	(	array_type const &	D,
		double	target_precision,
		MA_Builder *	ma_builder
	)

rho()

template<typename Tile , typename Policy , typename Factory >

const array_type& mpqc::lcao::pbc::DfJBuilder< Tile, Policy, Factory >::rho ( ) const

inline

Returns

the fitted charge density

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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/pbc/dfj_builder.h
• mpqc/chemistry/qc/lcao/scf/pbc/dfj_builder.ipp