CI::Integrals

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The integral tables required to construct the CI Hamiltonian matrix.

Everything needed to construct the CI Hamiltonian for any (J, parity), as it was constructed for the CI solutions: the single-particle basis, the one-body matrix elements (which may include \( \Sigma_1 \)), and the two-body Coulomb, Breit and \( \Sigma_2 \) tables.

Filled by configuration_interaction and stored in the Wavefunction (see Wavefunction::CI_integrals), so that later calculations can construct CI Hamiltonians - e.g., for the mixed-states equation, solve_mixed_state - without recalculating any integrals.

Note

The Breit and \( \Sigma_2 \) tables are empty if those corrections were not included; construct_Hci then skips them.

These tables are large (the Coulomb table especially): keeping them for the entire run costs memory.

#include <CI_Integrals.hpp>

Public Member Functions
bool	availableQ () const
	False if the tables were never calculated (e.g., CI was run 'read_only')

Public Attributes
std::vector< DiracSpinor >	ci_basis {}
	Single-particle basis used for the CI expansion.
Coulomb::meTable< double >	h1 {}
	One-body matrix elements, <a|h1|b>; may include Sigma_1.
Coulomb::QkTable	qk {}
	Two-body Coulomb integrals, Q^k.
Coulomb::WkTable	Bk {}
	Two-body Breit integrals, B^k; empty if not included.
Coulomb::LkTable	Sk {}
	Two-body Sigma_2 integrals, S^k; empty if not included.
std::vector< double >	hk {}
	Average S^k/Q^k ratios, indexed by k; empty if Sigma_2 is not being extrapolated beyond the cis2 basis. Diagrams with no stored S^k then use S^k = hk[k] * Q^k. See MBPT::average_hk.
Coulomb::LkTable	dSk {}
	Energy derivatives dS^k/dE0 of the Sigma_2 integrals; empty unless the Brillouin-Wigner (E0-dependent) Sigma_2 correction is included. See CI::corrected_Sk.
double	E0_sigma2 {0.0}
	Reference E0 that Sk and dSk were tabulated at (Brillouin-Wigner)
Sigma1Correction	s1_corr {}
	Derivative (dSigma/dE) correction for Sigma_1; empty if not included.

Member Function Documentation

availableQ()

bool CI::Integrals::availableQ ( ) const

inline

False if the tables were never calculated (e.g., CI was run 'read_only')

Member Data Documentation

ci_basis

std::vector<DiracSpinor> CI::Integrals::ci_basis {}

Single-particle basis used for the CI expansion.

h1

Coulomb::meTable<double> CI::Integrals::h1 {}

One-body matrix elements, <a|h1|b>; may include Sigma_1.

qk

Coulomb::QkTable CI::Integrals::qk {}

Two-body Coulomb integrals, Q^k.

Bk

Coulomb::WkTable CI::Integrals::Bk {}

Two-body Breit integrals, B^k; empty if not included.

Sk

Coulomb::LkTable CI::Integrals::Sk {}

Two-body Sigma_2 integrals, S^k; empty if not included.

hk

std::vector<double> CI::Integrals::hk {}

Average S^k/Q^k ratios, indexed by k; empty if Sigma_2 is not being extrapolated beyond the cis2 basis. Diagrams with no stored S^k then use S^k = hk[k] * Q^k. See MBPT::average_hk.

dSk

Coulomb::LkTable CI::Integrals::dSk {}

Energy derivatives dS^k/dE0 of the Sigma_2 integrals; empty unless the Brillouin-Wigner (E0-dependent) Sigma_2 correction is included. See CI::corrected_Sk.

E0_sigma2

double CI::Integrals::E0_sigma2 {0.0}

Reference E0 that Sk and dSk were tabulated at (Brillouin-Wigner)

s1_corr

Sigma1Correction CI::Integrals::s1_corr {}

Derivative (dSigma/dE) correction for Sigma_1; empty if not included.

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

• CI/CI_Integrals.hpp