Code

Refactor Hessian classes#290

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Draft

wxj6000 wants to merge 12 commits intomasterpyscf/gpu4pyscf:masterfrom refactor_hessianpyscf/gpu4pyscf:refactor_hessianCopy head branch name to clipboard

+2,190-968

Commits

Commits on Dec 19, 2024

• refactor hessian class

  wxj6000

  committed
  8cb5ce4

• Merge branch 'master' into refactor_hessian

  wxj6000

  authored
  135c7a2

• fixed bug in df.hessian.uhf

  wxj6000

  committed
  41c27c9

• update license

  wxj6000

  committed
  31418f2

• format code

  wxj6000

  committed
  a7103a9

Commits on Dec 20, 2024

• support h function in hessian.jk

  wxj6000

  committed
  286a3b0

• unit test

  wxj6000

  committed
  2e093df

Commits on Dec 22, 2024

• optimize df hessian memory usage

  wxj6000

  committed
  bb400be

• more accurate memory estimate for hessian

  wxj6000

  committed
  81d9a86

• _gen_jk -> _get_jk_ip

  wxj6000

  committed
  31cbd48

Commits on Dec 23, 2024

• with_j and with_k for hessian

  wxj6000

  committed
  4e85011

• memory estimate

  wxj6000

  committed
  dfc336d