ergo
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. More...
 

Detailed Description

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

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_2e_matrix_list_explicit()

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

◆ compute_2e_matrix_simple()

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

Referenced by ErgoE2Evaluator::transform().

◆ do_2e_integral()

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

◆ do_2e_integral_general()

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 
)