28 #ifndef DENSITY_DESC_FILE 29 #define DENSITY_DESC_FILE 1 35 int noOfDensityMatrices,
37 const char* fileName);
52 int noOfDensityMatrices,
54 const char* fileName);
63 int noOfDensityMatrices,
76 int *noOfDensitiesRead,
double ergo_real
Definition: realtype.h:53
int * rowind
Definition: density_description_file.h:42
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrixList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.
Definition: density_description_file.cc:1115
int * colind
Definition: density_description_file.h:43
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
long nvalues
Definition: density_description_file.h:41
ergo_real * values
Definition: density_description_file.h:44
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:517
Definition: basisinfo.h:111
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition: density_description_file.cc:630
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.
Definition: density_description_file.cc:1186
Definition: density_description_file.h:39