Exact-exchange calculator. More...

#include <ExactExchange.h>

Public Member Functions
	ExactExchange (const Everything &e)

double	operator() (double aXX, double omega, const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, std::vector< ColumnBundle > HC=0, matrix3<> EXX_RRT=0) const

void	setOccupied (const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C)
	Set the occupied wavefunctions and occupation factors in preparation for applyHamiltonian.

void	applyHamiltonian (double aXX, double omega, int q, const ColumnBundle &Cq, ColumnBundle &HCq)
	Apply Hamiltonian:

void	addHamiltonian (double aXX, double omega, int q, matrix &H, const std::vector< int > &iRowsMine, const std::vector< int > &iColsMine)
	Add Hamiltonian in plane-wave basis (used for dense diagonalization for BGW):

Detailed Description

Exact-exchange calculator.

Member Function Documentation

double ExactExchange::operator()	(	double	aXX,
		double	omega,
		const std::vector< diagMatrix > &	F,
		const std::vector< ColumnBundle > &	C,
		std::vector< ColumnBundle > *	HC = `0`,
		matrix3<> *	EXX_RRT = `0`
	)		const

Compute scaled exact exchange energy with scale aXX and range omega (and optionally accumulate gradients) given fillings and wavefunctions

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