ShellPair pre-computes shell-pair data, primitive pairs are screened to finite precision.
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#include <shell.h>
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typedef Shell::real_t | real_t |
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| ShellPair (size_t max_nprim) |
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template<typename Real > |
| ShellPair (const Shell &s1, const Shell &s2, Real ln_prec) |
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void | resize (std::size_t max_nprim) |
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template<typename Real > |
void | init (const Shell &s1, const Shell &s2, Real ln_prec) |
| initializes "expensive" primitive pair data; a pair of primitives with exponents located at whose max coefficients in contractions are is screened-out (omitted) if where is the desired precision of the integrals. More...
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ShellPair pre-computes shell-pair data, primitive pairs are screened to finite precision.
◆ init()
template<typename Real >
void libint2::ShellPair::init |
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const Shell & |
s1, |
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const Shell & |
s2, |
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Real |
ln_prec |
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) |
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inline |
The documentation for this struct was generated from the following file: