source/dft/xc_matrix.h File Reference

contains the interface of xc_matrix.cc More...

#include "grid_reader.h"

Go to the source code of this file.

Defines
#define	_XC_MATRIX_H_   1
Functions
EXTERN_C real	dft_get_xc_mt (int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty)
EXTERN_C real	dft_get_uxc_mt (int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty)

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Detailed Description

contains the interface of xc_matrix.cc

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Define Documentation

#define _XC_MATRIX_H_   1

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Function Documentation

EXTERN_C real dft_get_uxc_mt	(	int	nElectrons,
		const real *	dmata,
		const real *	dmatb,
		const BasisInfoStruct *	bis,
		const Molecule *	mol,
		const Dft::GridParams &	gss,
		real *	xca,
		real *	xcb,
		real *	edfty
	)

EXTERN_C real dft_get_xc_mt	(	int	nElectrons,
		const real *	dmat,
		const BasisInfoStruct *	bis,
		const Molecule *	mol,
		const Dft::GridParams &	gss,
		real *	ksm,
		real *	edfty
	)