fun-cam.c File Reference

General CAM functional. More...

#include <assert.h>
#include <math.h>
#include <ctype.h>
#include <string.h>
#include <stdio.h>
#include <stdlib.h>
#include "functionals.h"

Classes

struct RGFirstDrv

struct RGSecondDrv

struct RGThirdDrv

struct RGFourthDrv

struct FunctionalList

Defines

#define _XOPEN_SOURCE   500

#define _XOPEN_SOURCE_EXTENDED   1

#define _BSD_SOURCE   1

#define __CVERSION__

#define ELEMENTS(arr)   (sizeof(arr)/sizeof(arr[0]))

#define THR   1e-40

#define BECKE88_CORR_WEIGHT   1

#define LYP_WEIGHT   0.81

#define VWN_WEIGHT   0.19

#define SQRT_PI   1.77245385090552

#define MAX_LARGE_COEFS   5

#define FAC   M_SQRT2

#define EVALUATOR(a, type)

Functions

static int camb3lyp_read (const char *conf_line)

static void camb3lyp_report (void)

static int cam_isgga (void)

static int cam_read (const char *conf_line)

Read the configuration.

static void cam_report (void)

static real cam_energy (const FunDensProp *dp)

static void cam_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)

static void cam_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)

static void cam_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)

static void cam_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dp)

static int hse_read (const char *conf_line)

static struct FunctionalList * newFunc (Functional *f, real weight, struct FunctionalList *next)

static void cam_free_config (void)

static int parse_table (const char *func, const char *str, int cnt, const char *keywords[], double *weights)

static real fun_a (real rho, real ex)

static void fun_a_first (real rho, real a, real ex, RGFirstDrv *fun1, RGFirstDrv *res)

static void fun_a_second (real rho, real a, real ex, RGSecondDrv *f2, RGSecondDrv *res)

static void fun_a_third (real rho, real a, real ex, RGThirdDrv *f3, RGThirdDrv *res)

static void fun_a_fourth (real rho, real a, real ex, RGFourthDrv *f4, RGFourthDrv *res)

static real cam_b_energy_small (real a)

static real cam_b_first_small (real a)

static real cam_b_energy_large (real a)

static real cam_b_first_large (real a)

static real cam_b_energy_medium (real a)

static real cam_b_first_medium (real a)

static real evaluate_series (int n, const real *coefs, real lambda)

static real cam_b_second_medium (real a)

static real cam_b_third_medium (real a)

static real cam_b_fourth_medium (real a)

static real cam_energy_sigma (real rho, real ex)

static void cam_first_sigma (real rho, real ex, RGFirstDrv *ds, RGFirstDrv *res)

static void cam_second_sigma (real rho, real ex, RGSecondDrv *f2, RGSecondDrv *res)

static void cam_third_sigma (real rho, real ex, RGThirdDrv *f3, RGThirdDrv *res)

static void cam_fourth_sigma (real rho, real ex, RGFourthDrv *f4, RGFourthDrv *res)

int fun_get_cam_param (real *alpha, real *beta, real *mu)

Variables

Functional Camb3lypFunctional

Functional CamFunctional

Functional HseFunctional

static struct FunctionalList * exchangeFunctionals = NULL

The module uses program-wide configuration.

static struct FunctionalList * correlationFunctionals = NULL

static real camAlpha = 0.0

static real camBeta = 0.0

static real camMu = 0.0

static const char * cam_keywords [] = { "alpha", "beta", "mu" }

static const real large_coefs [] = { 9, 60, 420, 3240, 27720 }

static const real large_coefs1 [] = { 4.5, 15, 70, 405 }

static const real ENERGY_THR = 1e-13

Detailed Description

General CAM functional.

Often called a range-separated exchange method.

Pawel Salek, 2004.06, Himmelbjerg - initial implementation.

Define Documentation

#define __CVERSION__

#define _BSD_SOURCE 1

#define _XOPEN_SOURCE 500

#define _XOPEN_SOURCE_EXTENDED 1

#define BECKE88_CORR_WEIGHT 1

#define ELEMENTS ( arr ) (sizeof(arr)/sizeof(arr[0]))

#define EVALUATOR	(	a,
		type		)

Value:

((a<0.14) ? cam_b_ ## type ## _small(a)  : \
  ((a<4.25) ? cam_b_ ## type ## _medium(a) : \
   cam_b_ ## type ## _large(a)))

#define FAC M_SQRT2

#define LYP_WEIGHT 0.81

#define MAX_LARGE_COEFS 5

#define SQRT_PI 1.77245385090552

#define THR 1e-40

#define VWN_WEIGHT 0.19

Function Documentation

static real cam_b_energy_large ( real a ) [static]

static real cam_b_energy_medium ( real a ) [static]

static real cam_b_energy_small ( real a ) [static]

static real cam_b_first_large ( real a ) [static]

static real cam_b_first_medium ( real a ) [static]

static real cam_b_first_small ( real a ) [static]

static real cam_b_fourth_medium ( real a ) [static]

static real cam_b_second_medium ( real a ) [static]

static real cam_b_third_medium ( real a ) [static]

static real cam_energy ( const FunDensProp * dp ) [static]

static real cam_energy_sigma	(	real	rho,
		real	ex
	)			`[static]`

static void cam_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			`[static]`

static void cam_first_sigma	(	real	rho,
		real	ex,
		RGFirstDrv *	ds,
		RGFirstDrv *	res
	)			`[static]`

static void cam_fourth	(	FunFourthFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			`[static]`

static void cam_fourth_sigma	(	real	rho,
		real	ex,
		RGFourthDrv *	f4,
		RGFourthDrv *	res
	)			`[static]`

static void cam_free_config ( void ) [static]

static int cam_isgga ( void ) [static]

static int cam_read ( const char * conf_line ) [static]

Read the configuration.

The configuration consists of three types of terms that follow general pattern:

(p|x|c):(FUNCTIONAL)=(weight)

p prefix is followed by either 'alpha', 'beta' or 'mu' parameters and corresponding weights. x prefix defines an exchange functional

no actual check is performed! c allows to add an additive functional, usually a correlation one.

Example configuration for CAM-B3LYP is:

CAM p:alpha=0.19 p:beta=0.46 p:mu=0.33 x:slater=1 x:becke=1 c:lyp=0.81 c:vwn5=0.19

We obviously need to carefully exclude the recursive case of cam functional built from another cam functional....

Returns:: 0 on failure, 1 on success.

static void cam_report ( void ) [static]

static void cam_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			`[static]`

static void cam_second_sigma	(	real	rho,
		real	ex,
		RGSecondDrv *	f2,
		RGSecondDrv *	res
	)			`[static]`

static void cam_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			`[static]`

static void cam_third_sigma	(	real	rho,
		real	ex,
		RGThirdDrv *	f3,
		RGThirdDrv *	res
	)			`[static]`

static int camb3lyp_read ( const char * conf_line ) [static]

static void camb3lyp_report ( void ) [static]

static real evaluate_series	(	int	n,
		const real *	coefs,
		real	lambda
	)			`[static]`

static real fun_a	(	real	rho,
		real	ex
	)			`[static]`

static void fun_a_first	(	real	rho,
		real	a,
		real	ex,
		RGFirstDrv *	fun1,
		RGFirstDrv *	res
	)			`[static]`

static void fun_a_fourth	(	real	rho,
		real	a,
		real	ex,
		RGFourthDrv *	f4,
		RGFourthDrv *	res
	)			`[static]`

static void fun_a_second	(	real	rho,
		real	a,
		real	ex,
		RGSecondDrv *	f2,
		RGSecondDrv *	res
	)			`[static]`

static void fun_a_third	(	real	rho,
		real	a,
		real	ex,
		RGThirdDrv *	f3,
		RGThirdDrv *	res
	)			`[static]`

int fun_get_cam_param	(	real *	alpha,
		real *	beta,
		real *	mu
	)

static int hse_read ( const char * conf_line ) [static]

static struct FunctionalList* newFunc	(	Functional *	f,
		real	weight,
		struct FunctionalList *	next
	)			`[static]`

static int parse_table	(	const char *	func,
		const char *	str,
		int	cnt,
		const char *	keywords[],
		double *	weights
	)			`[static]`

Variable Documentation

const char* cam_keywords[] = { "alpha", "beta", "mu" } [static]

real camAlpha = 0.0 [static]

Functional Camb3lypFunctional

Initial value:

 {
  "Camb3lyp",       
  cam_isgga,   
  camb3lyp_read,
  camb3lyp_report,
  cam_energy,
  cam_first,
  cam_second,
  cam_third,
  cam_fourth
}

real camBeta = 0.0 [static]

Functional CamFunctional

Initial value:

 {
  "Cam",       
  cam_isgga,   
  cam_read,
  cam_report,
  cam_energy,
  cam_first,
  cam_second,
  cam_third,
  cam_fourth
}

real camMu = 0.0 [static]

struct FunctionalList* correlationFunctionals = NULL [static]

const real ENERGY_THR = 1e-13 [static]

struct FunctionalList* exchangeFunctionals = NULL [static]

The module uses program-wide configuration.

It uses following range separation of the HF exchange: HF_RS_Exch = (alpha + beta*erf(mu*r))*HF_exchange

This means that the DFT exchange becomes: 1 - HF_RS_Exch

Functional HseFunctional

Initial value:

 {
  "HSE",       
  cam_isgga,   
  hse_read,
  cam_report,
  cam_energy,
  cam_first,
  cam_second,
  cam_third,
  cam_fourth
}

const real large_coefs[] = { 9, 60, 420, 3240, 27720 } [static]

const real large_coefs1[] = { 4.5, 15, 70, 405 } [static]

Generated on Wed Nov 21 09:32:12 2012 for ergo by

1.4.7


Classes
struct	RGFirstDrv
struct	RGSecondDrv
struct	RGThirdDrv
struct	RGFourthDrv
struct	FunctionalList
Defines
#define	_XOPEN_SOURCE 500
#define	_XOPEN_SOURCE_EXTENDED 1
#define	_BSD_SOURCE 1
#define	__CVERSION__
#define	ELEMENTS(arr) (sizeof(arr)/sizeof(arr[0]))
#define	THR 1e-40
#define	BECKE88_CORR_WEIGHT 1
#define	LYP_WEIGHT 0.81
#define	VWN_WEIGHT 0.19
#define	SQRT_PI 1.77245385090552
#define	MAX_LARGE_COEFS 5
#define	FAC M_SQRT2
#define	EVALUATOR(a, type)
Functions
static int	camb3lyp_read (const char *conf_line)
static void	camb3lyp_report (void)
static int	cam_isgga (void)
static int	cam_read (const char *conf_line)
	Read the configuration.
static void	cam_report (void)
static real	cam_energy (const FunDensProp *dp)
static void	cam_first (FunFirstFuncDrv ds, real factor, const FunDensProp dp)
static void	cam_second (FunSecondFuncDrv ds, real factor, const FunDensProp dp)
static void	cam_third (FunThirdFuncDrv ds, real factor, const FunDensProp dp)
static void	cam_fourth (FunFourthFuncDrv ds, real factor, const FunDensProp dp)
static int	hse_read (const char *conf_line)
static struct FunctionalList *	newFunc (Functional f, real weight, struct FunctionalList next)
static void	cam_free_config (void)
static int	parse_table (const char func, const char str, int cnt, const char keywords[], double weights)
static real	fun_a (real rho, real ex)
static void	fun_a_first (real rho, real a, real ex, RGFirstDrv fun1, RGFirstDrv res)
static void	fun_a_second (real rho, real a, real ex, RGSecondDrv f2, RGSecondDrv res)
static void	fun_a_third (real rho, real a, real ex, RGThirdDrv f3, RGThirdDrv res)
static void	fun_a_fourth (real rho, real a, real ex, RGFourthDrv f4, RGFourthDrv res)
static real	cam_b_energy_small (real a)
static real	cam_b_first_small (real a)
static real	cam_b_energy_large (real a)
static real	cam_b_first_large (real a)
static real	cam_b_energy_medium (real a)
static real	cam_b_first_medium (real a)
static real	evaluate_series (int n, const real *coefs, real lambda)
static real	cam_b_second_medium (real a)
static real	cam_b_third_medium (real a)
static real	cam_b_fourth_medium (real a)
static real	cam_energy_sigma (real rho, real ex)
static void	cam_first_sigma (real rho, real ex, RGFirstDrv ds, RGFirstDrv res)
static void	cam_second_sigma (real rho, real ex, RGSecondDrv f2, RGSecondDrv res)
static void	cam_third_sigma (real rho, real ex, RGThirdDrv f3, RGThirdDrv res)
static void	cam_fourth_sigma (real rho, real ex, RGFourthDrv f4, RGFourthDrv res)
int	fun_get_cam_param (real alpha, real beta, real *mu)
Variables
Functional	Camb3lypFunctional
Functional	CamFunctional
Functional	HseFunctional
static struct FunctionalList *	exchangeFunctionals = NULL
	The module uses program-wide configuration.
static struct FunctionalList *	correlationFunctionals = NULL
static real	camAlpha = 0.0
static real	camBeta = 0.0
static real	camMu = 0.0
static const char *	cam_keywords [] = { "alpha", "beta", "mu" }
static const real	large_coefs [] = { 9, 60, 420, 3240, 27720 }
static const real	large_coefs1 [] = { 4.5, 15, 70, 405 }
static const real	ENERGY_THR = 1e-13