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[refactor] improve core generation in LAPW #1058

Merged
merged 30 commits into from
Mar 11, 2025
Merged

[refactor] improve core generation in LAPW #1058

merged 30 commits into from
Mar 11, 2025
+355 −109

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toxa81
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@toxa81 toxa81 commented Feb 19, 2025 •
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  • free atom density is stored and used to reconstruct the long-range tail of the spherical potential
  • more conservative approach to compute linearization energies

Other by-product tweaks:

  • less verbose output for the case of many k-points
  • save core leakage in the output dictionary
  • small fix in lattice scaling in the case of EoS runs

toxa81 added 25 commits December 19, 2024 19:42
@toxa81
PoC: core density is computed in Density class
369dbb8
@toxa81
fix
8d01ec5
@toxa81
fix
f294d95
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fix
247a1e4
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delete commented code
1d3521c
@toxa81
fix
58d720b
@toxa81
Merge branch 'develop' into refactor/core_density
e045690
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remove unused code
476af41
@toxa81
write shperical potential to json in case of debug
4a5d42b
@toxa81
add doc. commet
861aeef
@toxa81
remove unused
98687d5
@toxa81
rework core density generation
177b5c6
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print core levels; rework core generation
a45ea0a
@toxa81
rmse can't be negative
53b8243
@toxa81
generate free atom potential from atomic charge density
d17564e
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print index of local orbital
7bc02d3
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small bug-fix in eos lattice scaling
1fdbcab
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use potential of the free atom
c1f1ff2
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apply format
ea1435f
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apply format
2e2bfe0
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apply format
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format
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function to get free memory
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write error and accumulate error count
df44b49
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merge develop
0573c5d
@toxa81 toxa81 self-assigned this Feb 19, 2025
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toxa81 commented Feb 19, 2025 •
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cscs-ci run default

@toxa81 toxa81 marked this pull request as ready for review February 19, 2025 07:58
@toxa81 toxa81 requested a review from mtaillefumier February 19, 2025 07:58
mtaillefumier
mtaillefumier approved these changes Feb 19, 2025
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This PR can be merged.

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toxa81 commented Mar 6, 2025 •
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cscs-ci run default

toxa81 and others added 2 commits March 7, 2025 11:02
@toxa81 @simonpintarelli
[update] tests (#1057)
b7c671b 
* small updates

* [ci/cd] run spack build in bwrap sandbox hiding $HOME (#1059)

---------

Co-authored-by: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com>
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apply format
a2730b4
@toxa81 toxa81 merged commit 53e3834 into develop Mar 11, 2025
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@toxa81 toxa81 deleted the refactor/generate_core branch March 11, 2025 07:40
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