correlation.h File Reference

#include <occ/qm/cc/density.h>
#include <occ/qm/wavefunction.h>
#include <string>

Include dependency graph for correlation.h:

Classes
struct	occ::driver::CorrelationOptions
	Options for a post-HF correlation calculation on a converged SCF wavefunction. More...
struct	occ::driver::CorrelationResult
	Result of a post-HF correlation calculation. More...

Namespaces
namespace	occ
namespace	occ::driver

Functions
CorrelationResult	occ::driver::run_correlation (const qm::Wavefunction &wfn, const CorrelationOptions &opts={})
	Run an MP2 / CCSD / CCSD(T) calculation on a converged SCF wavefunction, with the same backend dispatch, auxiliary-basis resolution and frozen-core handling as the CLI.
qm::cc::CorrelatedDensity	occ::driver::run_correlated_density (const qm::Wavefunction &wfn, const CorrelationOptions &opts={}, bool local=false, const qm::HartreeFock *scf_jk=nullptr)
	The one-particle density of a correlation method on a converged closed-shell RHF wavefunction, as natural orbitals: relaxed for MP2, unrelaxed (Lambda equations) for CCSD and CCSD(T); with local the cluster-in-molecule CCSD / CCSD(T) density.