laplace_mp2.h File Reference
#include "mpqc/chemistry/qc/lcao/factory/util.h"
#include "mpqc/chemistry/qc/lcao/integrals/integrals.h"
#include "mpqc/chemistry/qc/lcao/mbpt/fwd.h"
#include "mpqc/chemistry/qc/lcao/scf/orbital_localization.h"
#include "mpqc/chemistry/qc/lcao/wfn/lcao_wfn.h"
#include "mpqc/chemistry/qc/properties/energy.h"
#include "mpqc/math/external/eigen/eigen.h"
#include "mpqc/math/external/tiledarray/array_info.h"
#include "mpqc/math/external/tiledarray/tensor_store.h"
#include "mpqc/math/linalg/cholesky_inverse.h"
#include "mpqc/math/quadrature/gaussian.h"
#include "mpqc/mpqc_config.h"
#include "mpqc/util/external/madworld/parallel_print.h"
#include "mpqc/util/meta/make_array.h"
#include "mpqc/util/misc/meminfo.h"
#include <atomic>
#include <optional>
#include <unordered_map>
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Classes | |
class | mpqc::lcao::RLaplaceMP2< Tile, Policy > |
Laplace MP2 class for closed-shell system. More... | |
Namespaces | |
mpqc | |
The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
mpqc::lcao | |
mpqc::lcao::detail | |
Functions | |
template<typename Tile , typename Policy > | |
double | mpqc::lcao::detail::evaluate_energy (lcao::LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, std::shared_ptr< Eigen::VectorXd > orbital_energy, const TA::DistArray< Tile, Policy > &U, std::shared_ptr< OrbitalLocalizer< Tile, Policy >> localizer, int num_laplace_points, bool cluster_coeffs) |