Feature: enable the construction of RadialSet from individual spherical Bessel function #3721
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For spillage-based orbital generation, abacus is responsible for generating the overlap matrix elements of the form <jY|jY>, where "jY" stands for [truncated spherical Bessel function] x [real spherical harmonics]. As shown in #3618, such matrix elements are currently computed in plane-wave basis, which do not give satisfactory precision.
Since such matrix elements fall into the category of two-center integration, tools in module_basis/module_nao are supposed to solve this issue. In order to implement this idea, a RadialSet of truncated spherical Bessel functions is required. This PR achieves this by providing an extra build option of SphbesRadials.
Reminder
Linked Issue
#3618
What's changed?
A new build option of SphbesRadials is provided. Given a maximum angular momentum$l_{max}$ and the number of spherical Bessel functions $N$ , one can build a RadialSet (SphbesRadials) object containing $j_l(\theta_q^lr)$ where $0 \leq l \leq l_{max}$ , $1 \leq q \leq N$ , $j_l$ is the $l$ -th order spherical Bessel function, and $\theta_q^l$ is the $q$ -th zero of $j_l$ .
Any changes of core modules? (ignore if not applicable)
No.