ergo
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Provides integral evaluation and export routines. More...
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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. | |
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) |
Provides integral evaluation and export routines.
The main usage is is to perform the explicitly time-dependent HF/DFT calculations.
#define BEGIN_NAMESPACE | ( | x | ) | namespace x { |
#define END_NAMESPACE | ( | x | ) | }; /* x */ |
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 Molecule::atoms, compute_V_matrix_full(), Molecule::noOfAtoms, BasisInfoStruct::noOfBasisFuncs, THRESHOLD, and writeMatlab().
Referenced by main().
int saveXC | ( | const Molecule & | m, |
const BasisInfoStruct & | bis, | ||
const ergo_real * | densityMatrix_full, | ||
FILE * | f | ||
) |
References 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().