mpqc::lcao::pbc::gaussian Namespace Reference

Namespaces
	detail
	utility

Classes
class	AOFactory
	Bloch-AO Integral Factory. More...

Functions
template<typename Tile , typename Policy >
std::ostream &	operator<< (std::ostream &os, AOFactory< Tile, Policy > &pao)
	Make AOFactory printable. More...
template std::ostream &	operator<< (std::ostream &os, AOFactory<> &pao)
template<typename Tile , typename Policy , typename FactoryType >
TA::DistArray< Tile, Policy >	fock_from_soad (madness::World &world, std::shared_ptr< const UnitCell > const &unitcell, TA::DistArray< Tile, Policy > const &H, FactoryType &pao_factory)
	This computes guess Fock matrix using SOAD guess for the density matrix in minimal basis for the reference cell, and projects to normal basis of the periodic system. More...

Function Documentation

fock_from_soad()

template<typename Tile , typename Policy , typename FactoryType >

TA::DistArray<Tile, Policy> mpqc::lcao::pbc::gaussian::fock_from_soad	(	madness::World &	world,
		std::shared_ptr< const UnitCell > const &	unitcell,
		TA::DistArray< Tile, Policy > const &	H,
		FactoryType &	pao_factory
	)

This computes guess Fock matrix using SOAD guess for the density matrix in minimal basis for the reference cell, and projects to normal basis of the periodic system.

Parameters

world	MADNESS world
unitcell	UnitCell object
H	core Hamiltonian in real space, should be a complex tile
ao_factory	a FactoryType object
op	a functor that takes TA::TensorZ && and returns a valid tile type

Returns

Fock matrix in real space

operator<<() [1/2]

template<typename Tile , typename Policy >

std::ostream & mpqc::lcao::pbc::gaussian::operator<<	(	std::ostream &	os,
		AOFactory< Tile, Policy > &	pao
	)

Make AOFactory printable.

operator<<() [2/2]

template std::ostream & mpqc::lcao::pbc::gaussian::operator<<	(	std::ostream &	os,
		AOFactory<> &	pao
	)