integrals_1el.h File Reference

#include "basisinfo.h"

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Functions
int	compute_h_core_matrix_full (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)

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Function Documentation

int compute_h_core_matrix_full	(	const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	basisInfo,
		int	nAtoms,
		const Atom *	atomList,
		ergo_real *	result,
		ergo_real	threshold
	)

References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, compute_T_matrix_full(), LOG_CAT_ERROR, and compute_V_matrix_full().

Referenced by compute_h_core_matrix_simple_dense().