| sc::Int1eCCA(3) | MPQC | sc::Int1eCCA(3) |
sc::Int1eCCA - Int1eCCA adapts CCA integrals components for use within SC.
#include <int1e.h>
Inherits sc::RefCount.
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)
Integral * integral_
Int1eCCA adapts CCA integrals components for use within SC.
It is used by OneBodyIntCCA and OneBodyDerivIntCCA to implement the IntegralCCA class.
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| Sun Oct 4 2020 | Version 2.3.1 |