MPQC 2.3.1
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This implements electron repulsion derivative integrals in the IntV3 library. More...
#include <tbintv3.h>
Public Member Functions | |
TwoBodyDerivIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage) | |
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 () |
Protected Attributes | |
Ref< Int2eV3 > | int2ev3_ |
This implements electron repulsion derivative integrals in the IntV3 library.
void sc::TwoBodyDerivIntV3::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::TwoBodyDerivIntV3::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.