Cross-spin THC factors for unrestricted CCSD. More...

#include <thc.h>

Public Attributes
Mat	Xa

Mat	Xb
	(nmoa x n_isdf), (nmob x n_isdf)

Mat	Vaa

Mat	Vbb

Mat	Vab
	(n_isdf x n_isdf) fitted cores

int	n_isdf {0}

Detailed Description

Cross-spin THC factors for unrestricted CCSD.

One ISDF point set is selected (AO-based, orbital-independent), then evaluated against both spins' MOs to give Xa, Xb. Three cores are fitted against the shared DF reference: the same-spin Vaa, Vbb and the cross core Vab (so (pq|RS) with p,q alpha and R,S beta ~ sum_PQ Xa(p,P)Xa(q,P) Vab(P,Q) Xb(R,Q)Xb(S,Q)). Ba/Bb are the per-spin metric-folded DF tensors build_b_tilde(Ca,Ca) / build_b_tilde(Cb,Cb).

Member Data Documentation

◆ n_isdf

int occ::qm::cc::UThcFactors::n_isdf {0}

◆ Vaa

Mat occ::qm::cc::UThcFactors::Vaa

◆ Vab

Mat occ::qm::cc::UThcFactors::Vab

(n_isdf x n_isdf) fitted cores

◆ Vbb

Mat occ::qm::cc::UThcFactors::Vbb

◆ Xa

Mat occ::qm::cc::UThcFactors::Xa

◆ Xb

Mat occ::qm::cc::UThcFactors::Xb

(nmoa x n_isdf), (nmob x n_isdf)

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

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

Public Attributes