#include "output.h"
#include "dft_common.h"
#include "sparse_pattern.h"
Defines | |
#define | USE_CUTHILL_MCKEE 0 |
prepares a shell map and matching AO map permuted to optimize performance of the XC code. | |
Functions | |
static void | prepareAOMap (const BasisInfoStruct &bis, const int *shellMap, int *aoMap) |
Prepares the AO map given a shell map. | |
static void | clusterShells (const ShellSpecStruct *shells, const Box &box, const std::vector< int > &inputList, std::vector< int > &result, int depth) |
void | setupShellMap (const BasisInfoStruct &bis, int *shellMap, int *aoMap) |
END_NAMESPACE (Dft) |
#define USE_CUTHILL_MCKEE 0 |
prepares a shell map and matching AO map permuted to optimize performance of the XC code.
We cannot reuse the permutations used in the matrix library because they can are AO based and not shell based.
shellMap | - previously allocated vector that will be filled with the permutation data. | |
aoMap | - corresponding AO permutation vector, preallocated. |
static void clusterShells | ( | const ShellSpecStruct * | shells, | |
const Box & | box, | |||
const std::vector< int > & | inputList, | |||
std::vector< int > & | result, | |||
int | depth | |||
) | [static] |
END_NAMESPACE | ( | Dft | ) |
static void prepareAOMap | ( | const BasisInfoStruct & | bis, | |
const int * | shellMap, | |||
int * | aoMap | |||
) | [static] |
Prepares the AO map given a shell map.
void setupShellMap | ( | const BasisInfoStruct & | bis, | |
int * | shellMap, | |||
int * | aoMap | |||
) |