integrals_2el_explicit.h File Reference

#include "basisinfo.h"

Go to the source code of this file.

Functions
ergo_real	do_2e_integral (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo)
int	compute_2e_matrix_list_explicit (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
int	compute_2e_matrix_simple (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
	compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.

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Function Documentation

int compute_2e_matrix_list_explicit	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real **	resultList,
		ergo_real **	densList,
		int	noOfMatrices,
		ergo_real	threshold
	)

int compute_2e_matrix_simple	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real	hf_weight,
		ergo_real *	result,
		const ergo_real *	dens
	)

compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.

It assumes that the matrix is computed for closed shell. The weight of the HF exchange is controlled by

Parameters:

	hf_weight	which is equal 1 for ordinary Hartree-Fock calculation. No assumption are made regarding symmetry of the density matrix
	dens	. The computed two-electron part of the Fock matrix is returned in
	result	.
	basisInfo	info about the used basis set.
	integralInfo	info needed for evaluation of integrals of Gaussian functions.

ergo_real do_2e_integral	(	int	mu,
		int	nu,
		int	la,
		int	si,
		const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo
	)

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