#include <occ/qm/cc/integrals.h>
#include <unsupported/Eigen/CXX11/Tensor>

Include dependency graph for ccsd.h:

Classes
struct	occ::qm::cc::CCSDResult

struct	occ::qm::cc::CCSDOptions

struct	occ::qm::cc::MPnEnergies
	Moller-Plesset correlation energies through fourth order (canonical RHF). More...

struct	occ::qm::cc::MPnAmplitudes
	The amplitudes behind mpn_energies: first-order doubles t = g/D, the second-order singles s and doubles u = L(t)/D, and q = Q(t)/D; the energies without E4(T). More...

Namespaces
namespace	occ

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

namespace	occ::qm::cc

Functions
CCSDResult	occ::qm::cc::ccsd (const CCIntegrals &eris, const CCSDOptions &opts={})
	Restricted (closed-shell, spin-adapted) CCSD against a canonical reference.

double	occ::qm::cc::ccsd_energy (const Eigen::Tensor< double, 2 > &t1, const Eigen::Tensor< double, 4 > &t2, const CCIntegrals &eris)
	CCSD correlation energy for given amplitudes (exposed for testing).

MPnEnergies	occ::qm::cc::mpn_energies (const CCIntegrals &eris, bool triples=true)
	MP2, MP3 and MP4(SDQ / SDTQ) from the CCSD residual: with t1 = 0 the doubles residual is g + L(t) + Q(t), so the first-order amplitudes t give E3 = <t~\|L>, E4(D) = <L~\|L/D>, E4(S) = 2 \|S\|^2/D, E4(Q) = <t~\|Q>, and E4(T) is ccsd_t on t (with triples).

MPnAmplitudes	occ::qm::cc::mpn_amplitudes (const CCIntegrals &eris)

Classes

Namespaces