densityfitting.h File Reference

#include <stdio.h>
#include "basisinfo.h"
#include "integrals_2el.h"

Go to the source code of this file.

Classes
struct	DensfitData
Functions
DensfitData *	densfit_init (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit)
void	densfit_destroy (DensfitData *p)
int	densfit_compute_alpha_beta_matrix_inverse (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, ergo_real *result_U_inverse)
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_c_vector (const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, DensfitData *U_inverse, 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)

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Function Documentation

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 *	U_inverse,
		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 *

p

)

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

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