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

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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

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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.

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Variable Documentation

int FOURI

real FOURR

int ONEI

real ONER

int THREEI

real TWOR

int ZEROI

real ZEROR

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