#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 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 |
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] |
const size_t ALPHA_BETA_MEM_SZ_LIMIT = 40000 [static] |