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Derivative (dSigma/dE) correction data for the one-body Sigma_1 matrix elements.

Restores the state dependence of Sigma_1, which is otherwise evaluated at a fixed energy for each kappa. Each one-body matrix element entering a CI matrix element is corrected via corrected_Sigma, with

\[ \delta E = E_0 - E_\Sigma(\kappa) - \epsilon_{\rm spectator}, \]

where \( E_0 \) is the reference total two-electron valence energy, \( E_\Sigma(\kappa) \) is the energy Sigma_1 was evaluated at, and \( \epsilon_{\rm spectator} \) is the orbital energy of the spectator electron in the determinant.

Fill with calculate_dSdE_correction; applied by Hab() (as a correction on top of an h1 table that already includes Sigma_1).

Note: The tables are agnostic to how Sigma_1 is calculated: to use the Feynman (all-orders) Sigma, fill S1 and dS1 from the CorrelationPotential (formSigma at two energies) instead of MBPT::Sigma_vw / MBPT::dSigma_dE_vw.

#include <CI_Integrals.hpp>

Public Member Functions
bool	empty () const

double	delta_h1 (DiracSpinor::Index a, DiracSpinor::Index b, DiracSpinor::Index spectator) const
	Correction to the one-body matrix element <a\|h1\|b>, given the spectator orbital.

bool	read_write (const std::string &fname, IO::FRW::RoW rw)
	Reads or writes the correction tables to/from a binary file.

Public Attributes
Coulomb::meTable< double >	S1 {}
	One-body Sigma_1 matrix elements (uncorrected), <a\|Sigma_1\|b>

Coulomb::meTable< double >	dS1 {}
	Energy derivative matrix elements, <a\|dSigma_1/dE\|b>

std::map< int, double >	e_sigma {}
	Energy Sigma_1 was evaluated at, for each kappa.

std::map< DiracSpinor::Index, double >	en {}
	Single-particle orbital energies, keyed by nk_index.

double	E0 {0.0}
	Reference total two-electron valence energy. 0.0 means "not set": it belongs to a single (J, parity), and is found by iterate_E0.

Member Function Documentation

◆ delta_h1()

double CI::Sigma1Correction::delta_h1	(	DiracSpinor::Index	a,
		DiracSpinor::Index	b,
		DiracSpinor::Index	spectator
	)		const

Correction to the one-body matrix element <a|h1|b>, given the spectator orbital.

Returns \( \Sigma_{\rm corrected} - \Sigma \), i.e., the amount to add to an h1 matrix element that already includes (uncorrected) Sigma_1. Returns zero for orbitals not in the tables.

◆ read_write()

bool CI::Sigma1Correction::read_write	(	const std::string &	fname,
		IO::FRW::RoW	rw
	)

Reads or writes the correction tables to/from a binary file.

Stores S1, dS1, e_sigma, and en. E0 is not stored: it belongs to a single (J, parity) and is set at solve time (see iterate_E0). On read, the existing tables are replaced.

Note: No settings are stored in the file: the filename identifies the calculation (cf. PsiJPi::read_write).

Returns: True on success; false if the file does not exist or cannot be opened (read), or holds no tables.

Member Data Documentation

◆ S1

Coulomb::meTable<double> CI::Sigma1Correction::S1 {}

One-body Sigma_1 matrix elements (uncorrected), <a|Sigma_1|b>

◆ dS1

Coulomb::meTable<double> CI::Sigma1Correction::dS1 {}

Energy derivative matrix elements, <a|dSigma_1/dE|b>

◆ e_sigma

std::map<int, double> CI::Sigma1Correction::e_sigma {}

Energy Sigma_1 was evaluated at, for each kappa.

◆ en

std::map<DiracSpinor::Index, double> CI::Sigma1Correction::en {}

Single-particle orbital energies, keyed by nk_index.

◆ E0

double CI::Sigma1Correction::E0 {0.0}

Reference total two-electron valence energy. 0.0 means "not set": it belongs to a single (J, parity), and is found by iterate_E0.

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

CI/CI_Integrals.hpp
CI/CI_Integrals.cpp

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Public Member Functions

Public Attributes