uintegrals.h File Reference

#include <cstddef>
#include <functional>
#include <occ/core/linear_algebra.h>
#include <occ/qm/cc/thc.h>
#include <occ/qm/cc/uccsd.h>
#include <unsupported/Eigen/CXX11/Tensor>

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Classes
struct	occ::qm::cc::UCCIntegrals
	Spin-blocked spatial MO integrals for spin-adapted unrestricted CCSD, in chemist notation, matching the PySCF UCCSD _ChemistsERIs block layout. More...

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::qm::cc

Functions
UCCIntegrals	occ::qm::cc::u_exact_eris (const AOBasis &basis, const MolecularOrbitals &mo, int n_frozen=0, std::size_t memory_budget=(std::size_t(1)<< 30))
	Exact (full AO->MO) spin-blocked integrals.
UCCIntegrals	occ::qm::cc::u_df_eris (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, int n_frozen=0, std::size_t memory_budget=(std::size_t(1)<< 30))
	Density-fitted spin-blocked integrals.
UCCIntegrals	occ::qm::cc::u_thc_eris (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, const ThcOptions &opts={}, int n_frozen=0, std::size_t memory_budget=(std::size_t(1)<< 30))
	THC spin-blocked integrals: cheap blocks (<= 2 virtuals + ovvv) come from DF, and the three vvvv ladders use cross-spin THC factors (one ISDF point set, per-spin X and three cores Vaa/Vbb/Vab).