This file contains functions to compute effective Hamiltonian of CCSD. More...

#include <tuple>
#include "mpqc/math/external/tiledarray/tiledarray.h"
#include "mpqc/chemistry/qc/lcao/cc/ccsd_intermediates.h"
#include "mpqc/chemistry/qc/lcao/factory/lcao_factory.h"
#include "mpqc/util/misc/time.h"

Include dependency graph for ccsd_hbar.h:

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Namespaces
	mpqc
	The top-level namespace for all Massively Parallel Quantum Chemistry package.

	mpqc::lcao

	mpqc::lcao::cc

Functions
template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_KlIj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_IbAj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_IaJb (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_AkCd (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_KlIc (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_KaIj (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &t2, const Array &tau, const Array &FIA, const Array &W_KlIj, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_AbCi (LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, const Array &t1, const Array &t2, const Array &tau, const Array &FIA, const Array &W_AbCd, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
Array	mpqc::lcao::cc::compute_cs_ccsd_W_AbCd (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
std::tuple< Array, Array, Array >	mpqc::lcao::cc::compute_cs_ccsd_F (LCAOFactory< Tile, Policy > &lcao_factory, const Array &t1, const Array &tau, bool df)

template<typename Tile , typename Policy , typename Array = TA::DistArray<Tile, Policy>>
cc::Intermediates< Array >	mpqc::lcao::cc::compute_eom_intermediates (LCAOFactory< Tile, Policy > &lcao_factory, gaussian::AOFactory< Tile, Policy > &ao_factory, const Array &t2, const Array &t1, bool df, bool reduced_abcd_memory, std::string option)

Documentation

This file contains functions to compute effective Hamiltonian of CCSD.

The spin orbital equations for intermediates can be found in Gauss, J., & Stanton, J. F. (1995). The Journal of Chemical Physics, 103(9), 3561-3577.

Namespaces

Functions

Documentation