soad.h File Reference
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Namespaces

 mpqc
 The top-level namespace for all Massively Parallel Quantum Chemistry package.
 
 mpqc::lcao
 
 mpqc::lcao::pbc
 import the gaussian::utility namespace into the pbc::gaussian namespace
 
 mpqc::lcao::pbc::gaussian
 

Functions

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. More...