sc_TwoBodyDerivIntCCA3
This implements two body derivative integrals through the cca interface.
Usage
#include <tbintcca.h>
Inherits sc::TwoBodyDerivInt.
Public Member Functions
TwoBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, IntegralEvaluatorFactory, bool, string)
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 storage_used ()
void set_integral_storage (size_t storage)
int redundant () const
void set_redundant (int i)
Protected Attributes
Ref< Int2eCCA > int2ecca_
Additional Inherited Members
Detailed Description
This implements two body derivative integrals through the CCA interface.
Member Function Documentation
void sc::TwoBodyDerivIntCCA::compute_shell (int, int, int, int, DerivCenters &) [virtual]
Given for shell indices, this will cause the integral buffer to be filled in.
Implements sc::TwoBodyDerivInt.
int sc::TwoBodyDerivIntCCA::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.
Releases
5 releases since Debian 4.0 (Etch); the text changed 4 times.