util.h File Reference
#include "mpqc/chemistry/molecule/lattice/supercell.h"
#include "mpqc/chemistry/molecule/lattice/util.h"
#include "mpqc/chemistry/qc/lcao/factory/gaussian/periodic_ao_factory.h"
#include "mpqc/math/external/eigen/eigen.h"
#include "mpqc/math/tensor/clr/array_to_eigen.h"
Include dependency graph for util.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 | |
Functions | |
template<typename TileZ , typename Tile , typename Policy > | |
TA::DistArray< TileZ, Policy > | mpqc::lcao::pbc::transform_real2recip (const TA::DistArray< Tile, Policy > &matrix, Vector3d vec_k, const UnitCell &unitcell, const Supercell &supercell) |
template<typename Tile , typename Policy , typename MatrixZ > | |
std::vector< std::pair< MatrixZ, MatrixZ > > | mpqc::lcao::pbc::pseudoinverse_projection (std::vector< MatrixZ > const &C, std::pair< long, long > orbs, Vector3i K, const std::shared_ptr< pbc::gaussian::AOFactory< Tile, Policy >> &ao_factory) |