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Feature: enable the construction of RadialSet from individual spherical Bessel function #3721

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merged 2 commits into from
Mar 17, 2024

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@jinzx10 jinzx10 commented Mar 15, 2024

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.

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  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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.

@jinzx10 jinzx10 requested a review from kirk0830 March 15, 2024 07:51
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@WHUweiqingzhou WHUweiqingzhou left a comment

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LGTM

@WHUweiqingzhou WHUweiqingzhou merged commit 2f5217f into deepmodeling:develop Mar 17, 2024
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@jinzx10 jinzx10 deleted the individual_sphbes_radial branch March 17, 2024 15:26
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3 participants