dft_common.h File Reference

#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 Documentation

#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


Function Documentation

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.

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.

Parameters:
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.


Variable Documentation

int FOURI

real FOURR

int ONEI

real ONER

int THREEI

real TWOR

int ZEROI

real ZEROR


Generated on Wed Nov 21 09:32:02 2012 for ergo by  doxygen 1.4.7