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Nexus: update to current batched driver style #4246

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merged 8 commits into from
Sep 23, 2022

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jtkrogel
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@jtkrogel jtkrogel commented Sep 19, 2022

Proposed changes

Support driver_version and also currently working estimators for the batched drivers. The sole Nexus example for the batched drivers has been updated (also including Jastrow optimization) and another has been added that includes all currently working estimators: MPC, spin density, and the momentum distribution.

What type(s) of changes does this code introduce?

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Laptop

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

@jtkrogel
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Nevermind on the 1RDM issue. The batched 1RDM works; I just had to request the correct orbital count.

Ready for review.

prckent
prckent previously approved these changes Sep 21, 2022
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LGTM

Thanks Jaron.

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prckent commented Sep 21, 2022

Q. How long does this take to run? I think several people including yourself have suggested that we start including the examples in our nightly runs or even CI.

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prckent commented Sep 21, 2022

Test this please

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prckent commented Sep 21, 2022

The following tests FAILED:
	1704 - ntest_nexus_qmcpack_input (Failed)
	1728 - ntest_nexus_qdens (Failed)
	1732 - ntest_nexus_example_qmcpack_H2O (Failed)
	1733 - ntest_nexus_example_qmcpack_LiH (Failed)

Are you able to reproduce this locally?

@jtkrogel
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Yes, I can reproduce these. Will fix. The entire battery of Nexus tests takes under a minute on a single core of my 2017 laptop.

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Issues fixed. Ready for review.

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LGTM

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prckent commented Sep 22, 2022

Test this please

@ye-luo ye-luo merged commit 9fb027a into QMCPACK:develop Sep 23, 2022
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3 participants