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Implement Ionic Derivatives of LCAO-type SPO's for SoA #1559

merged 15 commits into from Apr 23, 2019


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commented Apr 22, 2019

This implements all analytic ion derivatives of the LCAO-type single-particle orbitals required for ZVZB force estimation--in particular, ionic derivatives of the SPO, SPO electron gradients, and SPO electron laplacians. I've also added unit tests of these new API's, with reference values generated from finite differences. This code is included in src/QMCWaveFunction/tests/

@rcclay rcclay requested review from markdewing and ye-luo Apr 22, 2019

@ghost ghost assigned rcclay Apr 22, 2019

@ghost ghost added the in progress label Apr 22, 2019


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commented Apr 22, 2019

Can one of the maintainers verify this patch?


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commented Apr 23, 2019

Ok to test.


ye-luo approved these changes Apr 23, 2019

@ye-luo ye-luo merged commit 32067fc into QMCPACK:develop Apr 23, 2019

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@ghost ghost removed the in progress label Apr 23, 2019

@rcclay rcclay deleted the rcclay:lcao_ion_deriv branch Apr 23, 2019

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