ergo
integrals_2el_explicit.h File Reference
#include "basisinfo.h"

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Functions

ergo_real do_2e_integral (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo)
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.

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().