#include <stdio.h>
#include <vector>
#include <algorithm>
#include "realtype.h"
#include "matrix_typedefs.h"
#include "basisinfo.h"
#include "sparse_pattern.h"
Go to the source code of this file.
Classes | |
class | SparseMatrix |
Sparse matrix structure optimized for XC data access pattern. More... | |
class | SparseMatrix::Exception |
Defines | |
#define | _SPARSE_MATRIX_H_ 1 |
Functions | |
void | getrho_blocked_lda (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho) |
void | getrho_blocked_gga (int nbast, const Dft::SparseMatrix &dmat, const ergo_real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, ergo_real *tmp, int nvclen, ergo_real *rho, ergo_real(*grad)[3]) |
The object provides methods for fast preallocation of the matrix elements, and some matrix elements iterators as needed for the numerical matrix element integration schemes.
#define _SPARSE_MATRIX_H_ 1 |
void getrho_blocked_gga | ( | int | nbast, | |
const Dft::SparseMatrix & | dmat, | |||
const ergo_real * | gao, | |||
const int * | nblocks, | |||
const int * | iblocks[2], | |||
int | ldaib, | |||
ergo_real * | tmp, | |||
int | nvclen, | |||
ergo_real * | rho, | |||
ergo_real * | grad[3] | |||
) |
void getrho_blocked_lda | ( | int | nbast, | |
const Dft::SparseMatrix & | dmat, | |||
const ergo_real * | gao, | |||
const int * | nblocks, | |||
const int * | iblocks[2], | |||
int | ldaib, | |||
ergo_real * | tmp, | |||
int | nvclen, | |||
ergo_real * | rho | |||
) |