ergo
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. More...
 
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)
 
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  )
int saveCoulomb ( const BasisInfoStruct bis,
const IntegralInfo ii,
FILE *  f 
)
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 molecule,
const BasisInfoStruct bis,
const ergo_real dMat,
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.

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

Variable Documentation

const ergo_real THRESHOLD = 1e-15
static

Referenced by saveKinetic(), and savePotential().