dft_common.cc File Reference

Common DFT routines. More...

#include <ctype.h>
#include <cmath>
#include <pthread.h>
#include <stdio.h>
#include <stdarg.h>
#include <stdlib.h>
#include <string.h>
#include <list>
#include <map>
#include "dft_common.h"
#include "functionals.h"
#include "grid_atomic.h"
#include "output.h"
#include "barrier.h"

Classes
class	ShellTree
	Class that allows to find in NLogN time all shells that overlap with a given box. More...
struct	Ball
Defines
#define	_XOPEN_SOURCE   500
#define	_XOPEN_SOURCE_EXTENDED   1
#define	_BSD_SOURCE   1
#define	__CVERSION__
Functions
void *	dal_malloc_ (size_t sz, const char *place, unsigned line)
int	sync_threads (bool release, int nThreads)
	creates or destroys a barrier for nThreads.
static void	dft_set_hf_weight (real w)
static real	dft_get_hf_weight (void)
static int	ergo_fort_print (const char *format,...)
EXTERN_C void	dft_init (void)
EXTERN_C int	dft_get_num_threads (void)
EXTERN_C void	dft_set_num_threads (int nThreads)
int	dft_setfunc (const char *line)
static ergo_real	distance (const ergo_real *a, const ergo_real *b)
	Coomputes distance between two points, they do not need to be of the Vector3D type.
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.
real	dftene_ (const real *rho, const real *grad)
void	dftptf0_ (real *rho, real *grad, real *wght, real *vx)
void	dftpot0_ (FirstDrv *ds, const real *weight, const FunDensProp *dp)
void	dftpot1_ (SecondDrv *ds, const real *w, const FunDensProp *dp, const int *triplet)
Variables
int	ZEROI = 0
int	ONEI = 1
int	THREEI = 3
int	FOURI = 4
real	ZEROR = 0.0
real	ONER = 1.0
real	TWOR = 2.0
real	FOURR = 4.0
static const ergo_real	GET_BLOCKS_FUDGE_FACTOR = 1.0
static const ergo_real	SET_SHELL_RADII_ORBITAL_THR = 1e-11
static real	dft_hf_weight = 0.0
int(*)	fort_print (const char *format,...) = printf
static int	dft_thread_count = -1

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Detailed Description

Common DFT routines.

Mostly functional mixing.

(c) Pawel Salek, pawsa@theochem.kth.se, 2001-08-02 NOTES: Adding new functionals: a. use fun-slater.c as template. b. add 'extern Functional MyFunctional;' to functionals.h c. add '&MyFunctional' to available_functionals below. d. have a beer. Or some crackers, if you prefer.

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Define Documentation

#define __CVERSION__

#define _BSD_SOURCE   1

#define _XOPEN_SOURCE   500

#define _XOPEN_SOURCE_EXTENDED   1

---

Function Documentation

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

static real dft_get_hf_weight

(

void

)

[static]

EXTERN_C int dft_get_num_threads

(

void

)

EXTERN_C void dft_init

(

void

)

static void dft_set_hf_weight

(

real

w

)

[static]

EXTERN_C void dft_set_num_threads

(

int

nThreads

)

int dft_setfunc

(

const char *

line

)

real dftene_	(	const real *	rho,
		const real *	grad
	)

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

void dftpot1_	(	SecondDrv *	ds,
		const real *	w,
		const FunDensProp *	dp,
		const int *	triplet
	)

void dftptf0_	(	real *	rho,
		real *	grad,
		real *	wght,
		real *	vx
	)

static ergo_real distance	(	const ergo_real *	a,
		const ergo_real *	b
	)			[inline, static]

Coomputes distance between two points, they do not need to be of the Vector3D type.

In a way, we lose here some error checking. Perhaps it should be avoided.

static int ergo_fort_print	(	const char *	format,
			...
	)			[static]

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.

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

real dft_hf_weight = 0.0 [static]

int dft_thread_count = -1 [static]

int(*) fort_print(const char *format,...) = printf

int FOURI = 4

real FOURR = 4.0

const ergo_real GET_BLOCKS_FUDGE_FACTOR = 1.0 [static]

int ONEI = 1

real ONER = 1.0

const ergo_real SET_SHELL_RADII_ORBITAL_THR = 1e-11 [static]

int THREEI = 3

real TWOR = 2.0

int ZEROI = 0

real ZEROR = 0.0

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