man sc_Int1eCCA (Fonctions bibliothèques) - Int1eCCA adapts CCA integrals components for use within SC.

NAME

sc::Int1eCCA - Int1eCCA adapts CCA integrals components for use within SC.

SYNOPSIS



#include <int1e.h>

Inherits sc::RefCount.

Public Member Functions

Int1eCCA (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, int order, IntegralEvaluatorFactory, std::string, bool)

double * buffer ()

void overlap (int ish, int jsh)

void overlap_1der (int ish, int jsh, Chemistry_QC_GaussianBasis_DerivCenters &dc)

void kinetic (int ish, int jsh)

void kinetic_1der (int ish, int jsh, Chemistry_QC_GaussianBasis_DerivCenters &dc)

void nuclear (int ish, int jsh)

void nuclear_1der (int ish, int jsh, Chemistry_QC_GaussianBasis_DerivCenters &dc)

void hcore (int ish, int jsh)

void hcore_1der (int ish, int jsh, Chemistry_QC_GaussianBasis_DerivCenters &dc)

Protected Attributes

Integral * integral_

Detailed Description

Int1eCCA adapts CCA integrals components for use within SC.

It is used by OneBodyIntCCA and OneBodyDerivIntCCA to implement the IntegralCCA class.

Author

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