soad.h File Reference
#include <libint2/chemistry/sto3g_atomic_density.h>
#include "mpqc/math/external/tiledarray/tiledarray.h"
#include "mpqc/chemistry/molecule/lattice/unit_cell.h"
#include "mpqc/chemistry/qc/lcao/basis/basis.h"
#include "mpqc/chemistry/qc/lcao/factory/periodic_ao_factory.h"
#include "mpqc/chemistry/qc/lcao/scf/pbc/direct_fock_builder.h"
#include "mpqc/chemistry/qc/lcao/scf/soad.h"
Include dependency graph for soad.h:
This graph shows which files directly or indirectly include this file:
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... | |