ergo
integrals_2el_explicit.cc File Reference
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_2el_explicit.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "integrals_2el_single.h"

Classes

struct  abcd_struct

Defines

#define set_abcd_list_item_macro(i, A, B, C, D)   list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D;

Functions

ergo_real do_2e_integral (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo)
int compute_2e_matrix_simple (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
 compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
static int compute_J_and_K_integraldriven (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real *J, ergo_real *K, ergo_real *dens)
int compute_2e_matrix_list_explicit (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)

Variables

static int globalCount = 0

Define Documentation

#define set_abcd_list_item_macro (   i,
  A,
  B,
  C,
 
)    list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D;

Function Documentation

int compute_2e_matrix_list_explicit ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
ergo_real **  resultList,
ergo_real **  densList,
int  noOfMatrices,
ergo_real  threshold 
)
int compute_2e_matrix_simple ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
ergo_real  hf_weight,
ergo_real result,
const ergo_real dens 
)

compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.

It assumes that the matrix is computed for closed shell. The weight of the HF exchange is controlled by

Parameters:
hf_weightwhich is equal 1 for ordinary Hartree-Fock calculation. No assumption are made regarding symmetry of the density matrix
dens. The computed two-electron part of the Fock matrix is returned in
result.
basisInfoinfo about the used basis set.
integralInfoinfo needed for evaluation of integrals of Gaussian functions.

References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, and do_2e_integral().

Referenced by ErgoE2Evaluator::transform().

static int compute_J_and_K_integraldriven ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
ergo_real J,
ergo_real K,
ergo_real dens 
) [static]

Variable Documentation

int globalCount = 0 [static]

Referenced by do_2e_integral().