#include "basisinfo.h"
Go to the source code of this file.
Classes | |
struct | matrix_description_struct |
Defines | |
#define | DENSITY_DESC_FILE 1 |
Functions | |
int | ddf_writeShellListAndDensityMatricesToFile (const BasisInfoStruct *basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName) |
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. | |
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. | |
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. |
#define DENSITY_DESC_FILE 1 |
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.
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.
int ddf_writeShellListAndDensityMatricesToFile | ( | const BasisInfoStruct * | basisInfo, | |
int | noOfDensityMatrices, | |||
ergo_real ** | densityMatrixList, | |||
const char * | fileName | |||
) |
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.
Data loss was observed with large files on AFS, we do extra verification to detect it early on...