lin_trans.h File Reference

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Defines
#define	_LIN_TRANS_H_   1
#define	EXTERN_C
Functions
EXTERN_C real	dft_lin_respao (const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec, int nThreads)
	dft_lin_respao performs the transformation of given transition density
EXTERN_C real	dft_lin_resp_mt (const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, const real *dens, const real *vec, real *trans_vec)

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Define Documentation

#define _LIN_TRANS_H_   1

#define EXTERN_C

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Function Documentation

EXTERN_C real dft_lin_resp_mt	(	const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		const real *	dens,
		const real *	vec,
		real *	trans_vec
	)

EXTERN_C real dft_lin_respao	(	const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		const real *	dens,
		const real *	vec,
		real *	trans_vec,
		int	nThreads
	)

dft_lin_respao performs the transformation of given transition density

Parameters:

	vec	and the result is stored in
	trans_vec	- both of which are square matrix A ground state density
	dens	is required.
	bis	is the basis set description structure.
	mol	contains the molecule data (is this strictly needed?)
	gss	a structure describing the grid settings.
	nThreads	tells how many threads execute this section (needed for grid).

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