Feature: add interface Gint::psir_func
#5380
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PeizeLin
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Gint::psir_func
dzzz2001
approved these changes
Nov 2, 2024
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Hi @PeizeLin , could you briefly share your plans for any future changes to the grid integration module? I'm planning to do a major refactoring of this module soon and would like to make sure your requirements are included in the process. |
mohanchen
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Nov 7, 2024
Fisherd99
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Mar 31, 2025
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Add two function objects
psir_funcinGint, changing the NAOpsir_ylmtopsir_ylm_new = psir_func (psir_ylm)when calculategint_rho()andgint_vl().It's an interface for the future development. To the existing codes, it's just
psir_ylm_new = psi_ylmas default .