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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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Expanded becke/gauss integrals, hessian, and 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.
Paul notes:
Zest tdci current and magnetic field can now use gaussian basis
Check that Zest calls updated compute_Exyz signature with gbasis argument in Paul's update
Closes ISSUE