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)
DensfitDatadensfit_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]

Variable Documentation

const size_t ALPHA_BETA_MEM_SZ_LIMIT = 40000 [static]

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