ccsd.h File Reference

#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

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).