occ::dft::kernels::BatchDensity Struct Reference

A batch's density matrix: D_s for spin s is rows [s n, (s + 1) n) of D. More...

#include <dft_kernels.h>

Public Member Functions
void	times (const Mat &X, int s, Mat &out) const
	out = X D_s

Public Attributes
const Mat *	D {nullptr}
const Mat *	F {nullptr}
Eigen::Index	nbf {0}

Detailed Description

A batch's density matrix: D_s for spin s is rows [s n, (s + 1) n) of D.

When F is set, D_s = F_s F_s^T as well (F_s the rows of F likewise, a few columns: the occupied orbitals), and products X D_s are formed as (X F_s) F_s^T, which costs 2 k / n of the direct product.

Member Function Documentation

times()

void occ::dft::kernels::BatchDensity::times	(	const Mat &	X,
		int	s,
		Mat &	out ) const

out = X D_s

Member Data Documentation

D

const Mat* occ::dft::kernels::BatchDensity::D {nullptr}

F

const Mat* occ::dft::kernels::BatchDensity::F {nullptr}

nbf

Eigen::Index occ::dft::kernels::BatchDensity::nbf {0}

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

• /home/runner/work/occ/occ/include/occ/dft/dft_kernels.h