#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 |
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] |
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 & | 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.