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SOF-7344: enable hubbard, spin polarization and soc #48

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SOF-7344: enable hubbard, spin polarization and soc #48

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38afdc1
SOF-7344: update esse
pranabdas May 14, 2024
94f3040
SOF-7344: enable hubbard, spin polarization and soc
pranabdas May 14, 2024
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5 changes: 3 additions & 2 deletions assets/models/gga.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,8 @@ ggaConfigs: !combine
pbesol: PBESOL
dft-d3: D3
u: U
u+v: U+V
u+j: U+J
forEach:
- !parameter
key: parameters.functional
Expand All @@ -30,8 +32,7 @@ ggaConfigs: !combine
exclude: '^non-collinear'
isOptional: true
exclusions:
- [parameters.spinPolarization, parameters.spinOrbitCoupling]
- [parameters.hubbardType, parameters.dispersionCorrection]
- [parameters.dispersionCorrection]
config:
categories:
tier1: pb
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5 changes: 3 additions & 2 deletions assets/models/lda.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,8 @@ ldaConfigs: !combine
pz: PZ
dft-d3: D3
u: U
u+v: U+V
u+j: U+J
forEach:
- !parameter
key: parameters.functional
Expand All @@ -29,8 +31,7 @@ ldaConfigs: !combine
exclude: '^non-collinear'
isOptional: true
exclusions:
- [parameters.spinPolarization, parameters.spinOrbitCoupling]
- [parameters.hubbardType, parameters.dispersionCorrection]
- [parameters.dispersionCorrection]
config:
categories:
tier1: pb
Expand Down
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