occ::qm::cc::CorrelatedDensity Struct Reference

A correlated density as natural orbitals of the SCF basis. More...

#include <density.h>

Collaboration diagram for occ::qm::cc::CorrelatedDensity:

Public Attributes
Wavefunction	natural
Vec	occupations
	natural occupations, descending, sum = N
double	e_corr {0.0}
	MPn or CCSD correlation energy.
double	e_triples {0.0}
	(T), from the arrays entering the density; for local_ccsd_density the sum of each cluster's share for its central LMOs
int	n_frozen {0}
int	n_occ {0}
int	n_vir {0}
	correlated occupied / virtual orbitals
int	cc_iterations {0}
	CCSD amplitude iterations.
int	lambda_iterations {0}
	Lambda (CC) or Z-vector (MP2) iterations.
double	t1_norm {0.0}
double	t2_norm {0.0}
double	l1_norm {0.0}
double	l2_norm {0.0}
std::string	backend
std::string	aux_basis
int	n_lmo {0}
int	n_clusters {0}
int	max_cluster_occ {0}
int	max_cluster_vir {0}
double	mean_candidates {0.0}
double	mean_domain {0.0}
double	mean_cluster_occ {0.0}
double	mean_cluster_vir {0.0}

Detailed Description

A correlated density as natural orbitals of the SCF basis.

The natural orbitals are in natural.mo.C with n/2 in natural.mo.occupation and the alpha density in natural.mo.D (occ's restricted conventions).

Member Data Documentation

aux_basis

std::string occ::qm::cc::CorrelatedDensity::aux_basis

backend

std::string occ::qm::cc::CorrelatedDensity::backend

cc_iterations

int occ::qm::cc::CorrelatedDensity::cc_iterations {0}

CCSD amplitude iterations.

e_corr

double occ::qm::cc::CorrelatedDensity::e_corr {0.0}

MPn or CCSD correlation energy.

e_triples

double occ::qm::cc::CorrelatedDensity::e_triples {0.0}

(T), from the arrays entering the density; for local_ccsd_density the sum of each cluster's share for its central LMOs

l1_norm

double occ::qm::cc::CorrelatedDensity::l1_norm {0.0}

l2_norm

double occ::qm::cc::CorrelatedDensity::l2_norm {0.0}

lambda_iterations

int occ::qm::cc::CorrelatedDensity::lambda_iterations {0}

Lambda (CC) or Z-vector (MP2) iterations.

max_cluster_occ

int occ::qm::cc::CorrelatedDensity::max_cluster_occ {0}

max_cluster_vir

int occ::qm::cc::CorrelatedDensity::max_cluster_vir {0}

mean_candidates

double occ::qm::cc::CorrelatedDensity::mean_candidates {0.0}

mean_cluster_occ

double occ::qm::cc::CorrelatedDensity::mean_cluster_occ {0.0}

mean_cluster_vir

double occ::qm::cc::CorrelatedDensity::mean_cluster_vir {0.0}

mean_domain

double occ::qm::cc::CorrelatedDensity::mean_domain {0.0}

n_clusters

int occ::qm::cc::CorrelatedDensity::n_clusters {0}

n_frozen

int occ::qm::cc::CorrelatedDensity::n_frozen {0}

n_lmo

int occ::qm::cc::CorrelatedDensity::n_lmo {0}

n_occ

int occ::qm::cc::CorrelatedDensity::n_occ {0}

n_vir

int occ::qm::cc::CorrelatedDensity::n_vir {0}

correlated occupied / virtual orbitals

natural

Wavefunction occ::qm::cc::CorrelatedDensity::natural

occupations

Vec occ::qm::cc::CorrelatedDensity::occupations

natural occupations, descending, sum = N

t1_norm

double occ::qm::cc::CorrelatedDensity::t1_norm {0.0}

t2_norm

double occ::qm::cc::CorrelatedDensity::t2_norm {0.0}

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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