densityfitting.cc File Reference

#include <stdlib.h>
#include <math.h>
#include <string.h>
#include <sys/types.h>
#include <unistd.h>
#include "densityfitting.h"
#include "output.h"
#include "memorymanag.h"
#include "integrals_2el_single.h"
#include "solve_lin_eq_syst.h"
#include "utilities.h"
#include "integrals_general.h"
#include "integrals_2el.h"
#include "pi.h"
#include "boysfunction.h"
#include "gblas.h"

Classes
struct	abalpha_struct
Defines
#define	MAX_NO_OF_INTEGRALS_PER_SHELL_COMB   1000
#define	MAX_NO_OF_EXPPAIRS_PER_SHELL_COMB   200
#define	MAX_NO_OF_XYZ_XYZ_ENTRIES   4000
#define	MAX_NO_OF_ITERMLIST_ENTRIES   10000
Functions
static ergo_real	do_2center_integral (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, int alpha, int beta)
static int	compute_gamma_or_J_shelldriven (const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, const IntegralInfo *integralInfo, ergo_real *gamma, ergo_real *J, ergo_real *dens, ergo_real *c_vector, ergo_real threshold)
int	densfit_compute_gamma (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *densityMatrix, ergo_real *result_gamma, ergo_real threshold)
int	densfit_compute_alpha_beta_matrix_inverse (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, ergo_real *result_U_inverse)
DensfitData *	densfit_init (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit)
void	densfit_destroy (DensfitData *d)
int	densfit_compute_c_vector (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, DensfitData *df_data, ergo_real *gamma, ergo_real *result_c_vector)
int	densfit_compute_J (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *c_vector, ergo_real *result_J, ergo_real threshold)
Variables
static const size_t	ALPHA_BETA_MEM_SZ_LIMIT = 40000

---

Define Documentation

#define MAX_NO_OF_EXPPAIRS_PER_SHELL_COMB   200

#define MAX_NO_OF_INTEGRALS_PER_SHELL_COMB   1000

#define MAX_NO_OF_ITERMLIST_ENTRIES   10000

#define MAX_NO_OF_XYZ_XYZ_ENTRIES   4000

---

Function Documentation

static int compute_gamma_or_J_shelldriven	(	const BasisInfoStruct &	basisInfoMain,
		const BasisInfoStruct &	basisInfoDensFit,
		const IntegralInfo *	integralInfo,
		ergo_real *	gamma,
		ergo_real *	J,
		ergo_real *	dens,
		ergo_real *	c_vector,
		ergo_real	threshold
	)			[static]

int densfit_compute_alpha_beta_matrix_inverse	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfoDensFit,
		ergo_real *	result_U_inverse
	)

int densfit_compute_c_vector	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfoDensFit,
		DensfitData *	df_data,
		ergo_real *	gamma,
		ergo_real *	result_c_vector
	)

int densfit_compute_gamma	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfoMain,
		const BasisInfoStruct &	basisInfoDensFit,
		ergo_real *	densityMatrix,
		ergo_real *	result_gamma,
		ergo_real	threshold
	)

int densfit_compute_J	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfoMain,
		const BasisInfoStruct &	basisInfoDensFit,
		ergo_real *	c_vector,
		ergo_real *	result_J,
		ergo_real	threshold
	)

void densfit_destroy

(

DensfitData *

d

)

DensfitData* densfit_init	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfoDensFit
	)

static ergo_real do_2center_integral	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfo,
		int	alpha,
		int	beta
	)			[static]

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Variable Documentation

const size_t ALPHA_BETA_MEM_SZ_LIMIT = 40000 [static]

---