density_description_file_2.h
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00028 #ifndef DENSITY_DESC_FILE
00029 #define DENSITY_DESC_FILE 1
00030
00031 #include "basisinfo.h"
00032
00033
00034 int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct* basisInfo,
00035 int noOfDensityMatrices,
00036 ergo_real** densityMatrixList,
00037 const char* fileName);
00038
00039 typedef struct
00040 {
00041 long nvalues;
00042 int* rowind;
00043 int* colind;
00044 ergo_real* values;
00045 } matrix_description_struct;
00046
00051 int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct* basisInfo,
00052 int noOfDensityMatrices,
00053 matrix_description_struct* densityMatrixList,
00054 const char* fileName);
00055
00056
00062 int ddf_load_density(const char *densityFileName,
00063 int noOfDensityMatrices,
00064 const IntegralInfo& integralInfo,
00065 BasisInfoStruct **basisInfo,
00066 ergo_real **densityMatrixList);
00067
00073 int ddf_load_density_sparse(const char *densityFileName,
00074 const IntegralInfo& integralInfo,
00075 BasisInfoStruct **basisInfo,
00076 int *noOfDensitiesRead,
00077 int** rowindList,
00078 int** colindList,
00079 ergo_real** valuesList,
00080 long* nvaluesList);
00081
00082
00083 #endif