Result of a post-HF correlation calculation. More...

#include <correlation.h>

Public Attributes
std::string	method
	canonical label, e.g. "RI-MP2", "CCSD(T)"

double	scf_energy {0.0}

double	correlation_energy {0.0}
	correlation used in `total_energy` (incl.

double	total_energy {0.0}

double	same_spin {0.0}
	MP2 components.

double	opposite_spin {0.0}

double	scaled_correlation {0.0}
	SCS/SOS-MP2 correlation.

double	ccsd_correlation {0.0}
	CCSD correlation (excl. triples)

double	triples_correction {0.0}
	perturbative (T)

int	iterations {0}
	CC iterations (0 for MP2)

bool	converged {true}

int	n_frozen {0}
	frozen occupied orbitals actually used

Detailed Description

Result of a post-HF correlation calculation.

Components that do not apply to the method run are left at zero.

Member Data Documentation

◆ ccsd_correlation

double occ::driver::CorrelationResult::ccsd_correlation {0.0}

CCSD correlation (excl. triples)

◆ converged

bool occ::driver::CorrelationResult::converged {true}

◆ correlation_energy

double occ::driver::CorrelationResult::correlation_energy {0.0}

correlation used in total_energy (incl.

spin scaling and triples)

◆ iterations

int occ::driver::CorrelationResult::iterations {0}

CC iterations (0 for MP2)

◆ method

std::string occ::driver::CorrelationResult::method

canonical label, e.g. "RI-MP2", "CCSD(T)"

◆ n_frozen

int occ::driver::CorrelationResult::n_frozen {0}

frozen occupied orbitals actually used

◆ opposite_spin

double occ::driver::CorrelationResult::opposite_spin {0.0}

◆ same_spin

double occ::driver::CorrelationResult::same_spin {0.0}

MP2 components.

◆ scaled_correlation

double occ::driver::CorrelationResult::scaled_correlation {0.0}

SCS/SOS-MP2 correlation.

◆ scf_energy

double occ::driver::CorrelationResult::scf_energy {0.0}

◆ total_energy

double occ::driver::CorrelationResult::total_energy {0.0}

◆ triples_correction

double occ::driver::CorrelationResult::triples_correction {0.0}

perturbative (T)

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/driver/correlation.h

Public Attributes