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Initialize eri_gto to zero. - #467

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AugustinLu merged 1 commit into
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fix-exx-gto-initialization
Aug 9, 2026
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Initialize eri_gto to zero.#467
AugustinLu merged 1 commit into
developfrom
fix-exx-gto-initialization

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@AugustinLu

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This pull request adds zero initialization for variable eri_gto.

This solves #466

Results on Mac OS are now consistent with the reference value:
Conquest_out: |* Harris-Foulkes energy = -13.983024122321860 Ha
Conquest_out.ref: |* Harris-Foulkes energy = -13.983024122331756 Ha

@AugustinLu AugustinLu self-assigned this Aug 7, 2026
@AugustinLu AugustinLu linked an issue Aug 7, 2026 that may be closed by this pull request
@davidbowler

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I never saw this issue on MacOS but it's a sensible thing to do.

@AugustinLu

AugustinLu commented Aug 9, 2026

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(base) augustin@[MyMachine] % bash compare.sh
====================================================
 Conquest Version Comparison Workflow
 Old: ./Conquest_develop in Old/
 New: ./Conquest_fixed in New/
 MPI Processes: 2
====================================================

[1/3] Running Old version...
[2/3] Running New version...
[3/3] Comparing results...
----------------------------------------------------
 Metric         | Old Version | New Version
----------------------------------------------------
 SCF Iterations | 22          | 14
 Total Energy   | **-55403.462136901252961** | **-13.983024122316245**
----------------------------------------------------

CONCLUSION: The outputs differ.
====================================================

Fix confirmed.

@AugustinLu
AugustinLu merged commit 3906ab1 into develop Aug 9, 2026
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@davidbowler
davidbowler deleted the fix-exx-gto-initialization branch August 10, 2026 07:08
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Missing initial value in EXX GTO

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