occ::qm::cc::ThcFactors Struct Reference

THC factors for the spatial MOs: (pq|rs) ~ sum_PQ X(p,P) X(q,P) V(P,Q) X(r,Q) X(s,Q). More...

#include <thc.h>

Public Attributes
Mat	X
	(nmo x n_isdf): MO value at each interp. point
Mat	V
	(n_isdf x n_isdf): fitted core
int	n_isdf {0}
	number of interpolation points selected
double	metric_condition {0.0}
	condition number of the LS-THC metric S
int	metric_n_kept {0}
	eigenvalues retained in the regularised inverse

Detailed Description

THC factors for the spatial MOs: (pq|rs) ~ sum_PQ X(p,P) X(q,P) V(P,Q) X(r,Q) X(s,Q).

Member Data Documentation

metric_condition

double occ::qm::cc::ThcFactors::metric_condition {0.0}

condition number of the LS-THC metric S

metric_n_kept

int occ::qm::cc::ThcFactors::metric_n_kept {0}

eigenvalues retained in the regularised inverse

n_isdf

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

number of interpolation points selected

V

Mat occ::qm::cc::ThcFactors::V

(n_isdf x n_isdf): fitted core

X

Mat occ::qm::cc::ThcFactors::X

(nmo x n_isdf): MO value at each interp. point

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

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