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

Documentation

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

FockBuilder computes the (2-e part of) the Fock matrix under PBC using the (1-particle) density matrix

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

Public Member Functions
virtual	~FockBuilder ()
virtual result_type	operator() (array_type const &D, double target_precision=std::numeric_limits< double >::epsilon(), bool is_density_diagonal=false)=0
	This computes the 2-e part of the closed-shell Fock matrix in periodic HF. More...
virtual void	register_fock (const array_type &, FormulaRegistry< array_type > &) const =0
virtual Vector3i	fock_lattice_range () const =0
	This returns the lattice range of Fock representation F(μ_0, ν_R) More...

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

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

result_type

template<typename Tile , typename Policy >

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

Constructor & Destructor Documentation

~FockBuilder()

template<typename Tile , typename Policy >

virtual mpqc::lcao::pbc::FockBuilder< Tile, Policy >::~FockBuilder ( )

inlinevirtual

Member Function Documentation

fock_lattice_range()

template<typename Tile , typename Policy >

virtual Vector3i mpqc::lcao::pbc::FockBuilder< Tile, Policy >::fock_lattice_range ( ) const

pure virtual

This returns the lattice range of Fock representation F(μ_0, ν_R)

Returns

a vector of number of unit cells included in each positive direction

Implemented in mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >.

operator()()

template<typename Tile , typename Policy >

virtual result_type mpqc::lcao::pbc::FockBuilder< Tile, Policy >::operator() ( array_type const &  D, double  target_precision = std::numeric_limits< double >::epsilon(), bool  is_density_diagonal = false  )

pure virtual

This computes the 2-e part of the closed-shell Fock matrix in periodic HF.

Parameters

D	the (1-particle) density matrix D(μ_0, ν_Rd); this should be single-occupancy, i.e. integrate to half the number of electrons
target_precision	the (absolute) target precision of the Fock matrix; this precision is not in general guaranteed, but the actual precision of the Fock matrix is usually proportional to this value.
is_density_diagonal	true if D only has a D(μ_0, ν_0) block

Returns

Fock matrix + an optional energy correction

Implemented in mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >.

register_fock()

template<typename Tile , typename Policy >

virtual void mpqc::lcao::pbc::FockBuilder< Tile, Policy >::register_fock ( const array_type &  , FormulaRegistry< array_type > &    ) const

pure virtual

Implemented in mpqc::lcao::pbc::FockBuilderImpl< Tile, Policy, J_Builder, K_Builder, MA_Builder >.

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

• mpqc/chemistry/qc/lcao/scf/fock_builder.h