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… cintwrapper Major additions to becke.cpp and gauss.cpp with new integral routines, expanded integrals.cpp functionality, hessian updates, and libcint wrapper enhancements. Header files updated accordingly. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
joshkamm
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@bishnu-pR Paul and I are working on merging these of his recent changes to SlaterGPU and then do a corresponding merge in Zest. He said they're most relevant to what you're working on so feel free to take a look |
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Summary
Paul's February 2026 updates to SlaterGPU: expanded Becke/Gauss integrals, Hessian support, and libcint wrapper enhancements.
Changes
src/integrals/becke.cpp/gauss.cpp— New integral routines for Gaussian basis TDCI current and magnetic fieldsrc/integrals/integrals.cpp— Expanded integral functionalitysrc/hessian/— Hessian updatessrc/integrals/cintwrapper.cpp— libcint wrapper enhancementsKey API changes
compute_Exyzsignature expanded withgbasisargument — ZEST calls updated in companion PR ZimmermanGroup/ZEST#69compute_delt()andcompute_B_field()now support Gaussian basis pathCompanion PR
This was a dependency for ZimmermanGroup/ZEST#69 (Paul's March 2026 ZEST updates). Both merged 2026-03-31.
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