sc_TwoBodyTwoCenterIntV3 (3) - Linux Man Pages
Public Member Functions
TwoBodyTwoCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, size_t storage)
int log2_shell_bound (int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
void compute_shell (int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
size_t storage_used ()
void set_integral_storage (size_t storage)
This storage is used to cache computed integrals.
This implements electron repulsion integrals involving two centers in the IntV3 library.
Member Function Documentation
void sc::TwoBodyTwoCenterIntV3::compute_shell (int, int) [virtual]
Given four shell indices, integrals will be computed and placed in the buffer. The first index corresponds to electron 1 and the second index corresponds to electron 2.
int sc::TwoBodyTwoCenterIntV3::log2_shell_bound (int, int) [virtual]
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. An index of -1 for any argument indicates any shell.
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