Spin-blocked spatial MO integrals for spin-adapted unrestricted CCSD, in chemist notation, matching the PySCF UCCSD _ChemistsERIs block layout. More...

#include <uintegrals.h>

Public Types
using	T4 = Eigen::Tensor< double, 4 >

Public Attributes
int	nocca {0}

int	noccb {0}

int	nvira {0}

int	nvirb {0}

occ::Vec	mo_energy_a
	active alpha orbital energies (occ then vir)

occ::Vec	mo_energy_b
	active beta orbital energies (occ then vir)

T4	oooo

T4	ovoo

T4	ovov

T4	oovv

T4	ovvo

T4	ovvv

T4	OOOO

T4	OVOO

T4	OVOV

T4	OOVV

T4	OVVO

T4	OVVV

T4	ooOO

T4	ovOO

T4	ovOV

T4	ooVV

T4	ovVO

T4	ovVV

T4	OVoo

T4	OOvv

T4	OVvo

T4	OVvv

std::function< T4(const T4 &)>	ladder_aa
	vvvv ladders: ladder_aa(tau)(i,j,a,b) = sum_ef tau(i,j,e,f) (ae\|bf), ladder_ab(tau)(i,J,a,B) = sum_eF tau(i,J,e,F) (ae\|BF).

std::function< T4(const T4 &)>	ladder_bb

std::function< T4(const T4 &)>	ladder_ab

Detailed Description

Spin-blocked spatial MO integrals for spin-adapted unrestricted CCSD, in chemist notation, matching the PySCF UCCSD _ChemistsERIs block layout.

Lowercase = alpha, UPPERCASE = beta, mixed case = alpha/beta. The O(V^4) vvvv blocks are never stored as tensors; they are applied through the three ladder closures (exact stores them, df/thc contract on the fly).

Member Typedef Documentation

◆ T4

using occ::qm::cc::UCCIntegrals::T4 = Eigen::Tensor<double, 4>

Member Data Documentation

◆ ladder_aa

std::function<T4(const T4 &)> occ::qm::cc::UCCIntegrals::ladder_aa

vvvv ladders: ladder_aa(tau)(i,j,a,b) = sum_ef tau(i,j,e,f) (ae|bf), ladder_ab(tau)(i,J,a,B) = sum_eF tau(i,J,e,F) (ae|BF).

◆ ladder_ab

std::function<T4(const T4 &)> occ::qm::cc::UCCIntegrals::ladder_ab

◆ ladder_bb

std::function<T4(const T4 &)> occ::qm::cc::UCCIntegrals::ladder_bb

◆ mo_energy_a

occ::Vec occ::qm::cc::UCCIntegrals::mo_energy_a

active alpha orbital energies (occ then vir)

◆ mo_energy_b

occ::Vec occ::qm::cc::UCCIntegrals::mo_energy_b

active beta orbital energies (occ then vir)

◆ nocca

int occ::qm::cc::UCCIntegrals::nocca {0}

◆ noccb

int occ::qm::cc::UCCIntegrals::noccb {0}

◆ nvira

int occ::qm::cc::UCCIntegrals::nvira {0}

◆ nvirb

int occ::qm::cc::UCCIntegrals::nvirb {0}

◆ oooo

T4 occ::qm::cc::UCCIntegrals::oooo

◆ OOOO

T4 occ::qm::cc::UCCIntegrals::OOOO

◆ ooOO

T4 occ::qm::cc::UCCIntegrals::ooOO

◆ oovv

T4 occ::qm::cc::UCCIntegrals::oovv

◆ OOVV

T4 occ::qm::cc::UCCIntegrals::OOVV

◆ ooVV

T4 occ::qm::cc::UCCIntegrals::ooVV

◆ OOvv

T4 occ::qm::cc::UCCIntegrals::OOvv

◆ ovoo

T4 occ::qm::cc::UCCIntegrals::ovoo

◆ OVOO

T4 occ::qm::cc::UCCIntegrals::OVOO

◆ ovOO

T4 occ::qm::cc::UCCIntegrals::ovOO

◆ OVoo

T4 occ::qm::cc::UCCIntegrals::OVoo

◆ ovov

T4 occ::qm::cc::UCCIntegrals::ovov

◆ OVOV

T4 occ::qm::cc::UCCIntegrals::OVOV

◆ ovOV

T4 occ::qm::cc::UCCIntegrals::ovOV

◆ ovvo

T4 occ::qm::cc::UCCIntegrals::ovvo

◆ OVVO

T4 occ::qm::cc::UCCIntegrals::OVVO

◆ ovVO

T4 occ::qm::cc::UCCIntegrals::ovVO

◆ OVvo

T4 occ::qm::cc::UCCIntegrals::OVvo

◆ ovvv

T4 occ::qm::cc::UCCIntegrals::ovvv

◆ OVVV

T4 occ::qm::cc::UCCIntegrals::OVVV

◆ ovVV

T4 occ::qm::cc::UCCIntegrals::ovVV

◆ OVvv

T4 occ::qm::cc::UCCIntegrals::OVvv

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

/home/runner/work/occ/occ/include/occ/qm/cc/uintegrals.h

Public Types

Public Attributes