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Feature: long-range corrected hybrid functionals implementation with Spencer-Alavi truncation Coulomb potential #6351

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Merged
merged 113 commits into from
Jul 4, 2025
Merged

Feature: long-range corrected hybrid functionals implementation with Spencer-Alavi truncation Coulomb potential #6351

merged 113 commits into from
Jul 4, 2025

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@1041176461 1041176461 commented Jul 2, 2025 •
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  1. implement long-range corrected hybrid funcaitonals with Spencer-Alavi truncation Coulomb potential
  2. add revised Spencer-Alavi truncation Coulomb potential (see Phys. Rev. Mater. 5, 013807 (2021))
  3. refactor ccp param framework for long-range corrected hybrid funcaitonals

1041176461 and others added 30 commits January 21, 2023 23:02
@1041176461
Use template to reconstruct parse_expression
c83e361
@1041176461
Feature: output R matrix at each MD step
cdf3c0c
@1041176461
Modify'matrix_HS' to 'matrix' for R matrix output
cff6e08
@1041176461
Merge branch 'develop' into develop
b9db1f1
@1041176461
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
6c1a77b 
…into develop
Merge branches 'develop' and 'develop' of https://github.com/10411764…
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…61/abacus-develop into develop
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
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…into develop
@1041176461
Merge branch 'deepmodeling:develop' into develop
0c753e2
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
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…into develop
@1041176461
Fix: modify index in parse_expression
2a81795
@1041176461
Merge branch 'deepmodeling:develop' into develop
3523c57
Fix: add regfree for parse_expression
afe397c
@1041176461
Merge branch 'develop' into develop
d7775cf
@Qianruipku
Merge branch 'develop' into develop
aad3e5a
@1041176461
Merge branch 'deepmodeling:develop' into develop
4375864
@1041176461
Doc: update phonopy doc
d91a9e9
@1041176461
Merge branch 'deepmodeling:develop' into develop
238d73f
@1041176461
Doc: update phonopy doc
cdc685a
@1041176461
Merge branch 'develop' of https://github.com/1041176461/abacus-develop …
47bc26b 
…into develop
@1041176461
Merge branch 'deepmodeling:develop' into develop
2ecdcca
@1041176461
Merge branch 'deepmodeling:develop' into develop
53eeedf
@1041176461
Merge branch 'deepmodeling:develop' into develop
b22769e
@1041176461
Merge branch 'deepmodeling:develop' into develop
89d7394
@1041176461
Merge branch 'deepmodeling:develop' into develop
d09f2d8
@1041176461
fix tdos plot for nspin=2
2673ecc
@1041176461
optimize dosplot for nspin=2
3d2d8dd
@1041176461
fix legend for dosplot
d919681
@1041176461
Merge branch 'develop' into develop
76defcd
@1041176461
Merge branch 'deepmodeling:develop' into develop
560a60c
@1041176461
Merge branch 'deepmodeling:develop' into develop
47d5cac
@1041176461 1041176461 closed this Jul 3, 2025
@1041176461 1041176461 reopened this Jul 4, 2025
@1041176461 1041176461 requested review from PeizeLin and mohanchen July 4, 2025 08:06
@1041176461 1041176461 added EXX and lr-TDDFT Related to EXX or lr-TDDFT and removed EXX and lr-TDDFT Related to EXX or lr-TDDFT labels Jul 4, 2025
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Jul 4, 2025
@mohanchen mohanchen merged commit ab49ad9 into deepmodeling:develop Jul 4, 2025
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@1041176461 1041176461 deleted the rsh_spencer branch July 4, 2025 09:25
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@mohanchen mohanchen mohanchen approved these changes

@PeizeLin PeizeLin Awaiting requested review from PeizeLin

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EXX and lr-TDDFT Related to EXX or lr-TDDFT Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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