occ::qm::cc::CorrelatedDensityOptions Struct Reference

Options for the correlated one-particle densities of a closed-shell RHF reference (MP2 relaxed, CCSD and CCSD(T) unrelaxed, local CCSD(T)). More...

#include <density.h>

Collaboration diagram for occ::qm::cc::CorrelatedDensityOptions:

Public Attributes
int	n_frozen {-1}
	-1 = chemical core, 0 = all electrons
std::string	backend {"exact"}
	exact | df (ri is accepted for df)
std::string	aux_basis {}
	df and local MP2 screening; empty = auto
double	max_memory_gb {1.0}
	integrals and (T) buffers
double	tol {1e-5}
	CCSD and Lambda: max |D (t_new - t_old)| (ORCA STol); MP2: max |Z-vector residual|.
int	max_cycle {200}
bool	triples {false}
	CCSD(T): (T) terms in Lambda and in the density.
double	cluster_radius {8.0}
	Angstrom between LMO centres.
double	domain_threshold {0.01}
	Mulliken population for PAO domains.
double	pair_threshold {1e-5}
	|MP2 pair energy| (Eh) to join a cluster
double	lno_threshold {1e-6}
	MP2 virtual NO occupation kept.
const HartreeFock *	scf_jk {nullptr}
	relaxed MP2: the SCF's own Coulomb and exchange (density fitting, COSX) for the orbital response; null = four-centre.

Detailed Description

Options for the correlated one-particle densities of a closed-shell RHF reference (MP2 relaxed, CCSD and CCSD(T) unrelaxed, local CCSD(T)).

Member Data Documentation

aux_basis

std::string occ::qm::cc::CorrelatedDensityOptions::aux_basis {}

df and local MP2 screening; empty = auto

backend

std::string occ::qm::cc::CorrelatedDensityOptions::backend {"exact"}

exact | df (ri is accepted for df)

cluster_radius

double occ::qm::cc::CorrelatedDensityOptions::cluster_radius {8.0}

Angstrom between LMO centres.

domain_threshold

double occ::qm::cc::CorrelatedDensityOptions::domain_threshold {0.01}

Mulliken population for PAO domains.

lno_threshold

double occ::qm::cc::CorrelatedDensityOptions::lno_threshold {1e-6}

MP2 virtual NO occupation kept.

max_cycle

int occ::qm::cc::CorrelatedDensityOptions::max_cycle {200}

max_memory_gb

double occ::qm::cc::CorrelatedDensityOptions::max_memory_gb {1.0}

integrals and (T) buffers

n_frozen

int occ::qm::cc::CorrelatedDensityOptions::n_frozen {-1}

-1 = chemical core, 0 = all electrons

pair_threshold

double occ::qm::cc::CorrelatedDensityOptions::pair_threshold {1e-5}

|MP2 pair energy| (Eh) to join a cluster

scf_jk

const HartreeFock* occ::qm::cc::CorrelatedDensityOptions::scf_jk {nullptr}

relaxed MP2: the SCF's own Coulomb and exchange (density fitting, COSX) for the orbital response; null = four-centre.

Not owned; it must outlive the call

tol

double occ::qm::cc::CorrelatedDensityOptions::tol {1e-5}

CCSD and Lambda: max |D (t_new - t_old)| (ORCA STol); MP2: max |Z-vector residual|.

triples

bool occ::qm::cc::CorrelatedDensityOptions::triples {false}

CCSD(T): (T) terms in Lambda and in the density.

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

• /home/runner/work/occ/occ/include/occ/qm/cc/density.h