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Fix linear solver for metals #59

Merged
merged 10 commits into from
May 25, 2024
Merged

Fix linear solver for metals #59

merged 10 commits into from
May 25, 2024

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gsavva
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@gsavva gsavva commented May 23, 2024

The PR on SIRIUS side should be merged first.
The sirius_linear_solver takes one more argument

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gsavva commented May 24, 2024

cscs-ci run default

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gsavva commented May 24, 2024

the reference U value was obtained from native QE HP v.7.2

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gsavva commented May 24, 2024

strange failure of test LiCoO2 because the scf step did not converge in 100 steps ...

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gsavva commented May 24, 2024

cscs-ci run default

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toxa81 commented May 25, 2024

@gsavva Can I merge this RP and you continue to debug CI/CD in another PR? Otherwise ci/cd of sirius breaks due to API chage.

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gsavva commented May 25, 2024

@gsavva Can I merge this RP and you continue to debug CI/CD in another PR? Otherwise ci/cd of sirius breaks due to API chage.

@toxa81 of course, good to go. I've tested the LR fix locally for many metallic systems and the agreement between native QE HP and q-e-sirius HP is excellent.

@toxa81 toxa81 merged commit b70bdfb into ristretto May 25, 2024
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@toxa81 toxa81 deleted the Fix_linear_solver branch June 9, 2024 05:47
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2 participants