38 #ifndef DENSITY_DESC_FILE 39 #define DENSITY_DESC_FILE 1 45 int noOfDensityMatrices,
47 const char* fileName);
62 int noOfDensityMatrices,
64 const char* fileName);
73 int noOfDensityMatrices,
86 int *noOfDensitiesRead,
double ergo_real
Definition: realtype.h:69
int * rowind
Definition: density_description_file.h:52
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:1125
Code for setting up basis functions starting from shells.
int * colind
Definition: density_description_file.h:53
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
long nvalues
Definition: density_description_file.h:51
ergo_real * values
Definition: density_description_file.h:54
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
Definition: basisinfo.h:112
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:640
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:1196
Definition: density_description_file.h:49