tddft.h File Reference

Provides integral evaluation and export routines. More...

#include "molecule.h"
#include "matrix_typedefs.h"

Go to the source code of this file.

Defines
#define	BEGIN_NAMESPACE(x)   namespace x {
#define	END_NAMESPACE(x)   };
Functions
	BEGIN_NAMESPACE (TDDFT)
int	writeMatlab (FILE *f, const ergo_real *mat, int n, const char *matName)
	Writes specified quadratic matrix to specified file in matlab format.
int	savePotential (const Molecule &m, const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
	Saves one-electron part of the KS matrix to given file.
int	saveKinetic (const BasisInfoStruct &bis, FILE *f)
	Saves the kinetic energy matrix.
int	saveOverlap (const BasisInfoStruct &bis, FILE *f)
	Saves the overlap matrix.
int	saveDipole (const BasisInfoStruct &bis, FILE *f)
	Saves the dipole matrix to specified file.
int	saveCoulomb (const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
int	saveXC (const Molecule &m, const BasisInfoStruct &bis, const ergo_real *densityMatrix_full, FILE *f)
	END_NAMESPACE (TDDFT)

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Detailed Description

Provides integral evaluation and export routines.

The main usage is is to perform the explicitly time-dependent HF/DFT calculations.

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Define Documentation

#define BEGIN_NAMESPACE

(

x

)

namespace x {

#define END_NAMESPACE

(

x

)

};

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Function Documentation

BEGIN_NAMESPACE

(

TDDFT

)

END_NAMESPACE

(

TDDFT

)

int saveCoulomb	(	const BasisInfoStruct &	bis,
		const IntegralInfo &	ii,
		FILE *	f
	)

int saveDipole	(	const BasisInfoStruct &	bis,
		FILE *	f
	)

Saves the dipole matrix to specified file.

int saveKinetic	(	const BasisInfoStruct &	bis,
		FILE *	f
	)

Saves the kinetic energy matrix.

int saveOverlap	(	const BasisInfoStruct &	bis,
		FILE *	f
	)

Saves the overlap matrix.

int savePotential	(	const Molecule &	m,
		const BasisInfoStruct &	bis,
		const IntegralInfo &	ii,
		FILE *	f
	)

Saves one-electron part of the KS matrix to given file.

int saveXC	(	const Molecule &	m,
		const BasisInfoStruct &	bis,
		const ergo_real *	densityMatrix_full,
		FILE *	f
	)

int writeMatlab	(	FILE *	f,
		const ergo_real *	mat,
		int	n,
		const char *	matName
	)

Writes specified quadratic matrix to specified file in matlab format.

Returns 0 on success, -1 on failure.

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