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Some questions about the equations between codes #4

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Liaokang123456 opened this issue Jan 18, 2024 · 0 comments

Liaokang123456 commented Jan 18, 2024

Question 1: double orbitalOverlapTerm = exp(-(aaRabSq))(2a - aaRab - 1/Rab);
but the equation in paper is

Question 2: return J[i] + lambda * (k/2) * (alphaStar + betaStar + orbital - 2/(eta*sqrt(PI)));
but the equation in paper is

Question 3: return J[i] + lambda * (k/2)*sigmaStar;
but the eqation in paper is

There are some differences between codes and formulas, could you help me to understand its?
Thanks!

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