density.h File Reference

#include <occ/qm/wavefunction.h>
#include <string>

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Classes
struct	occ::qm::cc::CorrelatedDensityOptions
	Options for the correlated one-particle densities of a closed-shell RHF reference (MP2 relaxed, CCSD and CCSD(T) unrelaxed, local CCSD(T)). More...
struct	occ::qm::cc::CorrelatedDensity
	A correlated density as natural orbitals of the SCF basis. More...

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

Functions
CorrelatedDensity	occ::qm::cc::ccsd_density (const Wavefunction &scf, const CorrelatedDensityOptions &opts={})
	Unrelaxed CCSD (or, with opts.triples, CCSD(T)) density from the Lambda equations (Stanton & Bartlett, JCP 98, 7029 (1993); the (T) terms in the response form of PySCF ccsd_t_lambda_slow / ccsd_t_rdm_slow).
CorrelatedDensity	occ::qm::cc::local_ccsd_density (const Wavefunction &scf, const CorrelatedDensityOptions &opts={})
	The same density from one cluster per Pipek-Mezey LMO (cluster-in-molecule, Li & Piecuch) with MP2 pair selection and local natural orbitals; clusters spanning the molecule give ccsd_density back.
CorrelatedDensity	occ::qm::cc::mp2_relaxed_density (const Wavefunction &scf, const CorrelatedDensityOptions &opts={})
	Relaxed MP2 density: the MP2 Lagrangian with the Z-vector orbital response (as PySCF grad/mp2.py), the frozen core relaxed too.
CorrelatedDensity	occ::qm::cc::mpn_density (const Wavefunction &scf, int order, const CorrelatedDensityOptions &opts={})
	Unrelaxed MP3 (order 3) or MP4 (order 4; MP4(SDQ) unless opts.triples) density from the MPn Lagrangian, H0 the Fock operator: the oo and vv blocks are the energy derivative, the ov block (MP4 only) the singles-doubles and doubles-triples couplings in the second-order wavefunction.