#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.
|
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...
|
|
|
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. More...
|
|
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. More...
|
|
#define dal_malloc |
( |
|
sz | ) |
dal_malloc_((sz),__FUNCTION__, __LINE__) |
#define dal_new |
( |
|
sz, |
|
|
|
tp |
|
) |
| (tp*)dal_malloc_((sz)*sizeof(tp),__FUNCTION__, __LINE__) |
void* dal_malloc_ |
( |
size_t |
sz, |
|
|
const char * |
func, |
|
|
unsigned |
line |
|
) |
| |
EXTERN_C void dft_set_num_threads |
( |
int |
nThreads | ) |
|
EXTERN_C int dft_setfunc |
( |
const char * |
line | ) |
|
References dft_get_hf_weight(), dft_set_hf_weight(), dftlistfuncs_(), fort_print, FUN_CONF_ERROR, fun_get_hf_weight, FUN_OK, fun_printf, fun_select_by_name(), fun_set_cam_param, fun_set_hf_weight, and FUN_UNKNOWN.
References FunSecondFuncDrv::df00001, FunSecondFuncDrv::df00002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df00101, FunSecondFuncDrv::df0011, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, drv2_clear(), SecondDrv::fG, SecondDrv::fGG, SecondDrv::fR, SecondDrv::fRG, SecondDrv::fRR, SecondDrv::fRZ, SecondDrv::fZ, SecondDrv::fZG, SecondDrv::fZZ, FunDensProp_::rhoa, FunDensProp_::rhob, Functional_::second, and selected_func.
EXTERN_C void ergoShellsToOrbs |
( |
const int * |
nshlbl, |
|
|
const int(*) |
shlblock[2], |
|
|
int * |
norbbl, |
|
|
int(*) |
orbblock[2], |
|
|
const BasisInfoStruct & |
bis |
|
) |
| |
template<typename Iterator >
void getBoundingBox |
( |
Box & |
box, |
|
|
Iterator |
start, |
|
|
Iterator |
end |
|
) |
| |
int sync_threads |
( |
bool |
release, |
|
|
int |
nThreads |
|
) |
| |