#include <stdlib.h>
#include <vector>
#include "realtype.h"
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "functionals.h"
#include "grid_atomic.h"
Go to the source code of this file.
Classes | |
struct | FirstDrv |
A vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gradient of density grho. More... | |
struct | SecondDrv |
class | ErgoMolInfo |
Ergo specific implementation of molecule-grid interface. More... | |
class | Box |
Class Box provides an ability to determine box containing all Objects. More... | |
Defines | |
#define | EXTERN_C |
#define | dal_new(sz, tp) (tp*)dal_malloc_((sz)*sizeof(tp),__FUNCTION__, __LINE__) |
#define | dal_malloc(sz) dal_malloc_((sz),__FUNCTION__, __LINE__) |
Functions | |
EXTERN_C void | dftpot0_ (FirstDrv *ds, const real *weight, const FunDensProp *dp) |
EXTERN_C void | dftpot1_ (SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet) |
EXTERN_C void | dft_init (void) |
EXTERN_C int | dft_setfunc (const char *line) |
EXTERN_C void | ergoShellsToOrbs (const int *nshlbl, const int(*shlblock)[2], int *norbbl, int(*orbblock)[2], const BasisInfoStruct &bis) |
transform shell block indices to orbital block indices. | |
EXTERN_C int | dft_get_num_threads () |
EXTERN_C void | dft_set_num_threads (int nThreads) |
void * | dal_malloc_ (size_t sz, const char *func, unsigned line) |
template<typename Iterator> | |
void | getBoundingBox (Box &box, Iterator start, Iterator end) |
int | sync_threads (bool release, int nThreads) |
creates or destroys a barrier for nThreads. | |
Variables | |
int | ZEROI |
int | ONEI |
int | THREEI |
int | FOURI |
real | ZEROR |
real | ONER |
real | TWOR |
real | FOURR |
#define dal_malloc | ( | sz | ) | dal_malloc_((sz),__FUNCTION__, __LINE__) |
#define dal_new | ( | sz, | |||
tp | ) | (tp*)dal_malloc_((sz)*sizeof(tp),__FUNCTION__, __LINE__) |
#define EXTERN_C |
void* dal_malloc_ | ( | size_t | sz, | |
const char * | func, | |||
unsigned | line | |||
) |
EXTERN_C int dft_get_num_threads | ( | ) |
EXTERN_C void dft_init | ( | void | ) |
EXTERN_C void dft_set_num_threads | ( | int | nThreads | ) |
EXTERN_C int dft_setfunc | ( | const char * | line | ) |
EXTERN_C void dftpot0_ | ( | FirstDrv * | ds, | |
const real * | weight, | |||
const FunDensProp * | dp | |||
) |
EXTERN_C void dftpot1_ | ( | SecondDrv * | ds, | |
const real * | w, | |||
const FunDensProp * | dp, | |||
const int * | triplet | |||
) |
EXTERN_C void ergoShellsToOrbs | ( | const int * | nshlbl, | |
const int * | shlblock[2], | |||
int * | norbbl, | |||
int * | orbblock[2], | |||
const BasisInfoStruct & | bis | |||
) |
transform shell block indices to orbital block indices.
IORIDX contains preprocessed information about where given shell begins and ends in given symmetry.
void getBoundingBox | ( | Box & | box, | |
Iterator | start, | |||
Iterator | end | |||
) |
int sync_threads | ( | bool | release, | |
int | nThreads | |||
) |
creates or destroys a barrier for nThreads.
release | tells whether we are to destroy the barrier (true) or just sync (false). | |
nThreads | informs the code how many threads are supposed to block on the barrier. |
int FOURI |
int ONEI |
int THREEI |
int ZEROI |