Common DFT routines. More...

#include <stdlib.h>
#include <vector>
#include "realtype.h"
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "functionals.h"
#include "grid_atomic.h"

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...

Macros
#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. 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...

Variables
int	ZEROI

int	ONEI

int	THREEI

int	FOURI

real	ZEROR

real	ONER

real	TWOR

real	FOURR

Detailed Description

Common DFT routines.

Mostly functional mixing.

Author: : Pawel Salek responsible

Macro Definition Documentation

#define dal_malloc ( sz ) dal_malloc_((sz),__FUNCTION__, __LINE__)

Referenced by dft_integrator_bl_new().

#define dal_new	(	sz,
		tp
	)	(tp)dal_malloc_((sz)sizeof(tp),__FUNCTION__, __LINE__)

Referenced by dft_integrate(), dft_integrator_bl_new(), dft_lin_respao(), and grid_open_full().

#define EXTERN_C

Function Documentation

void* dal_malloc_	(	size_t	sz,
		const char *	func,
		unsigned	line
	)

References malloc().

EXTERN_C int dft_get_num_threads ( )

References dft_thread_count, and fort_print.

Referenced by dft_get_uxc_mt(), dft_get_xc_mt(), dft_lin_resp_mt(), getXC_mt(), grid_open_cartesian(), grid_open_stream(), and grid_test_scaling().

EXTERN_C void dft_init ( void )

References ergo_fort_print(), fort_print, and fun_printf.

Referenced by main(), test_mol(), and test_small().

EXTERN_C void dft_set_num_threads ( int nThreads )

References dft_thread_count.

Referenced by es_set_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.

EXTERN_C void dftpot0_	(	FirstDrv *	ds,
		const real *	weight,
		const FunDensProp *	dp
	)

References FunFirstFuncDrv::df00001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df1000, drv1_clear(), Functional_::first, FirstDrv::fR, FirstDrv::fZ, FunDensProp_::grada, FunDensProp_::gradb, and selected_func.

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.

References ShellSpecStruct::noOfBasisFuncs, BasisInfoStruct::shellList, and ShellSpecStruct::startIndexInMatrix.

Referenced by SparsePattern::add(), compute_grid_thread_func(), and dft_integrate().

template<typename Iterator >

void getBoundingBox	(	Box &	box,
		Iterator	start,
		Iterator	end
	)

References Box::hi, and Box::lo.

Referenced by Stream::saveToFile(), and ShellTree::ShellTree().

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.

References ergo_barrier_destroy(), ergo_barrier_init(), ergo_barrier_wait(), and PTHREAD_BARRIER_SERIAL_THREAD.

Referenced by dft_integrate(), XCEvaluatorRestricted::getXC(), and XCEvaluatorUnrestricted::getXC().