ergo
tddft.h File Reference

Provides integral evaluation and export routines. More...

#include "molecule.h"
#include "matrix_typedefs.h"

Go to the source code of this file.

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. 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)
 
int saveXC (const Molecule &m, const BasisInfoStruct &bis, const ergo_real *densityMatrix_full, FILE *f)
 
 END_NAMESPACE (TDDFT)
 

Detailed Description

Provides integral evaluation and export routines.

The main usage is is to perform the explicitly time-dependent HF/DFT calculations.

Macro Definition Documentation

#define BEGIN_NAMESPACE (   x)    namespace x {
#define END_NAMESPACE (   x)    }; /* x */

Function Documentation

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.

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 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.

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