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Second order SCF for PBC DFT#799

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sunqm wants to merge 12 commits into
pyscf:masterfrom
sunqm:multigrid-orbital-hessian
Open

Second order SCF for PBC DFT#799
sunqm wants to merge 12 commits into
pyscf:masterfrom
sunqm:multigrid-orbital-hessian

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@sunqm

@sunqm sunqm commented Jun 23, 2026

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  • Add the fxc kernel for regular NumInt integrator.
  • Add the fxc kernel for multigrid integrator.
  • Add response functions (gen_response) for all PBC SCF methods, including both gamma-point and k-point scenarios.
  • Add second order SCF solver for PBC SCF methods

@sunqm sunqm force-pushed the multigrid-orbital-hessian branch from 177b258 to 26b3f1e Compare June 27, 2026 17:14
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