source/integrals/integrals_2el_explicit.h File Reference

Code for explicit computation of 4-index 2-electron integrals. More...

#include "basisinfo.h"

Go to the source code of this file.

Functions

ergo_real do_2e_integral (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
ergo_real do_2e_integral_general (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, 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.

Detailed Description

Code for explicit computation of 4-index 2-electron integrals.

Author:
: Elias Rudberg responsible

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_weight which 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 .
basisInfo info about the used basis set.
integralInfo info needed for evaluation of integrals of Gaussian functions.

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

Referenced by ErgoE2Evaluator::transform().

ergo_real do_2e_integral ( int  mu,
int  nu,
int  la,
int  si,
const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo 
)
ergo_real do_2e_integral_general ( int  mu,
int  nu,
int  la,
int  si,
const BasisInfoStruct basisInfo_mu,
const BasisInfoStruct basisInfo_nu,
const BasisInfoStruct basisInfo_la,
const BasisInfoStruct basisInfo_si,
const IntegralInfo integralInfo 
)

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