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@linpeize linpeize commented Jun 14, 2025

Add Coulomb_Type to replace Ccp_Type in Exx_Info.
Change parameters in Exx_Info_RI to coulomb_param.
Now the data structure supports Coulomb type for any $ \sum_i a_i 1/r + \sum_j a_j erfc(w_j r)/r $ in RI.

INPUT and libxc remains unchanged in this PR.

@1041176461 1041176461 self-assigned this Jun 16, 2025
@mohanchen mohanchen merged commit eb7b555 into deepmodeling:develop Jun 16, 2025
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@mohanchen mohanchen added EXX and lr-TDDFT Related to EXX or lr-TDDFT Refactor Refactor ABACUS codes labels Jun 16, 2025
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EXX and lr-TDDFT Related to EXX or lr-TDDFT Refactor Refactor ABACUS codes

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4 participants