integrals.h File Reference

#include <functional>
#include <occ/core/linear_algebra.h>
#include <occ/gto/shell.h>
#include <occ/qm/cc/thc.h>
#include <occ/qm/mo.h>
#include <unsupported/Eigen/CXX11/Tensor>

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Classes
struct	occ::qm::cc::CCIntegrals
	Restricted (closed-shell, spatial-MO) integral blocks in chemist notation (pq|rs), plus a vvvv-ladder callable. More...

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

Functions
int	occ::qm::cc::num_frozen_core (const AOBasis &basis)
	Number of frozen-core spatial orbitals for basis (chemical core: 1s for Li-Ne, [Ne] for Na-Ar, [Ar] for Sc+), matching the standard CCSD(T) default.
CCIntegrals	occ::qm::cc::exact_eris (const AOBasis &basis, const MolecularOrbitals &mo, int n_frozen=0, size_t memory_budget=(size_t(1)<< 30))
	Exact backend: all blocks (incl.
CCIntegrals	occ::qm::cc::df_eris (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, int n_frozen=0, size_t memory_budget=(size_t(1)<< 30))
	Density-fitted (RI) backend: every block from the metric-folded DF B-tensor; the ladder is contracted through B so (ac|bd) is never formed.
CCIntegrals	occ::qm::cc::thc_eris (const AOBasis &basis, const AOBasis &aux_basis, const MolecularOrbitals &mo, const ThcOptions &opts={}, int n_frozen=0, size_t memory_budget=(size_t(1)<< 30))
	THC backend: the <=2-virtual blocks come from DF (scalable); ovvv and the vvvv ladder are applied through the THC factors (X, V) – the ladder as three GEMMs, never forming vvvv.