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.

Macros
#define	BEGIN_NAMESPACE(x)   namespace x {
#define	END_NAMESPACE(x)    }; /* 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. More...
int	savePotential (const Molecule &m, const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
	Saves one-electron part of the KS matrix to given file. More...
int	saveKinetic (const BasisInfoStruct &bis, FILE *f)
	Saves the kinetic energy matrix. More...
int	saveOverlap (const BasisInfoStruct &bis, FILE *f)
	Saves the overlap matrix. More...
int	saveDipole (const BasisInfoStruct &bis, FILE *f)
	Saves the dipole matrix to specified file. More...
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)

Detailed Description

Provides integral evaluation and export routines.

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

Macro Definition Documentation

#define BEGIN_NAMESPACE

(

x

)

namespace x {

#define END_NAMESPACE

(

x

)

}; /* x */

Function Documentation

BEGIN_NAMESPACE

(

TDDFT

)

END_NAMESPACE

(

TDDFT

)

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

References do_2e_integral(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().

Referenced by main().

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

Saves the dipole matrix to specified file.

References compute_operator_matrix_full(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().

Referenced by main().

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

Saves the kinetic energy matrix.

References compute_T_matrix_full(), BasisInfoStruct::noOfBasisFuncs, THRESHOLD, and writeMatlab().

Referenced by main().

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

Saves the overlap matrix.

References compute_overlap_matrix(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().

Referenced by main().

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

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

References compute_V_matrix_full(), Molecule::getAtomListPtr(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, THRESHOLD, and writeMatlab().

Referenced by main().

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

References END_NAMESPACE(), hessianCb(), Dft::integrate(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().

Referenced by main().

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.

Referenced by main(), saveCoulomb(), saveDipole(), saveKinetic(), saveOverlap(), savePotential(), and saveXC().