man sc_TwoBodyDerivIntCints (Fonctions bibliothèques) - This implements electron repulsion derivative integrals in the IntV3 library.
NAME
sc::TwoBodyDerivIntCints - This implements electron repulsion derivative integrals in the IntV3 library.
SYNOPSIS
#include <tbintcints.h>
Inherits sc::TwoBodyDerivInt.
Public Member Functions
TwoBodyDerivIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype)
int log2_shell_bound (int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
void compute_shell (int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
size_t used_storage () const
Protected Attributes
Ref< Int2eCints > int2ecints_
Detailed Description
This implements electron repulsion derivative integrals in the IntV3 library.
Member Function Documentation
int sc::TwoBodyDerivIntCints::log2_shell_bound (int, int, int, int) [virtual]
Return log base 2 of the maximum magnitude of any integral in a shell block.
An index of -1 for any argument indicates any shell.
Implements sc::TwoBodyDerivInt.
Author
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