#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "functionals.h"
Go to the source code of this file.
Namespaces | |
namespace | Dft |
Classes | |
struct | DftIntegratorBl_ |
Defines | |
#define | BASBLOCK(grid, isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) |
Typedefs | |
typedef ergo_real | real |
typedef ergo_long_real | long_real |
typedef DftIntegratorBl_ | DftIntegratorBl |
typedef void(*) | DftBlockCallback (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data) |
Functions | |
DftIntegratorBl * | dft_integrator_bl_new (Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis) |
void | dft_integrator_bl_free (DftIntegratorBl *res) |
real | Dft::integrate (int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data) |
real | Dft::integrate (int nDmat, const SparseMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data) |
Pawel Salek.
#define BASBLOCK | ( | grid, | |||
isym | ) | ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) |
typedef void(*) DftBlockCallback(DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data) |
typedef struct DftIntegratorBl_ DftIntegratorBl |
typedef ergo_long_real long_real |
void dft_integrator_bl_free | ( | DftIntegratorBl * | res | ) |
DftIntegratorBl* dft_integrator_bl_new | ( | Functional * | f, | |
int | ndmat, | |||
int | bllen, | |||
int | needlondon, | |||
const BasisInfoStruct & | bis | |||
) |