38 #if !defined(BEGIN_NAMESPACE)
39 #define BEGIN_NAMESPACE(x) namespace x {
40 #define END_NAMESPACE(x) };
58 const ergo_real *densityMatrix_full, FILE *f);
#define END_NAMESPACE(x)
Definition: tddft.h:40
double ergo_real
Definition: realtype.h:53
int saveKinetic(const BasisInfoStruct &bis, FILE *f)
Saves the kinetic energy matrix.
Definition: tddft.cc:95
int saveXC(const Molecule &m, const BasisInfoStruct &bis, const ergo_real *densityMatrix_full, FILE *f)
Definition: tddft.cc:241
#define BEGIN_NAMESPACE(x)
Definition: tddft.h:39
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int writeMatlab(FILE *f, const ergo_real *mat, int n, const char *matName)
Writes specified quadratic matrix to specified file in matlab format.
Definition: tddft.cc:48
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int saveCoulomb(const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
Definition: tddft.cc:160
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int saveOverlap(const BasisInfoStruct &bis, FILE *f)
Saves the overlap matrix.
Definition: tddft.cc:116
int saveDipole(const BasisInfoStruct &bis, FILE *f)
Saves the dipole matrix to specified file.
Definition: tddft.cc:133
int savePotential(const Molecule &m, const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
Saves one-electron part of the KS matrix to given file.
Definition: tddft.cc:72