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

DensfitDatadensfit_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)


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 
)


Generated on Wed Nov 21 09:32:39 2012 for ergo by  doxygen 1.4.7