tddft.cc File Reference

#include <string.h>
#include "dft_common.h"
#include "integrator.h"
#include "integrals_1el_kinetic.h"
#include "integrals_1el_potential.h"
#include "integrals_2el_explicit.h"
#include "operator_matrix.h"
#include "tddft.h"
#include "grid_matrix.h"

Functions
	BEGIN_NAMESPACE (TDDFT)
	Interface from ERGO to TD-DFT routines.
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)
static void	hessianCb (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
int	saveXC (const Molecule &molecule, const BasisInfoStruct &bis, const ergo_real *dMat, FILE *f)
	END_NAMESPACE (TDDFT)
Variables
static const ergo_real	THRESHOLD = 1e-15

---

Function Documentation

BEGIN_NAMESPACE

(

TDDFT

)

Interface from ERGO to TD-DFT routines.

END_NAMESPACE

(

TDDFT

)

static void hessianCb	(	DftIntegratorBl *	grid,
		real *	tmp,
		int	bllen,
		int	blstart,
		int	blend,
		void *	cb_data
	)		[static]

References DftIntegratorBl_::weight, DftIntegratorBl_::curr_point, FunDensProp_::rhoa, FunDensProp_::rhob, DftIntegratorBl_::r, DftIntegratorBl_::rho, dftpot1_(), ZEROI, SecondDrv::fRR, DftIntegratorBl_::atv, DftIntegratorBl_::nbast, BASBLOCK, and DftIntegratorBl_::bas_bl_cnt.

Referenced by saveXC().

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

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

Referenced by main().

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

Saves the dipole matrix to specified file.

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

Referenced by main().

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

Saves the kinetic energy matrix.

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

Referenced by main().

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

Saves the overlap matrix.

References BasisInfoStruct::noOfBasisFuncs, compute_overlap_matrix(), 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 BasisInfoStruct::noOfBasisFuncs, compute_V_matrix_full(), Molecule::noOfAtoms, Molecule::atoms, THRESHOLD, and writeMatlab().

Referenced by main().

int saveXC	(	const Molecule &	molecule,
		const BasisInfoStruct &	bis,
		const ergo_real *	dMat,
		FILE *	f
	)

References BasisInfoStruct::noOfBasisFuncs, Dft::integrate(), hessianCb(), 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 savePotential(), saveKinetic(), saveOverlap(), saveDipole(), saveCoulomb(), saveXC(), and main().

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Variable Documentation

const ergo_real THRESHOLD = 1e-15 [static]

Referenced by savePotential(), and saveKinetic().