#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) |
The main usage is is to perform the explicitly time-dependent HF/DFT calculations.
#define BEGIN_NAMESPACE | ( | x | ) | namespace x { |
#define END_NAMESPACE | ( | x | ) | }; |
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.