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Revised DIIS code to be somewhat simpler and more general. #72

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Revised DIIS code to be somewhat simpler and more general. #72

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@lothian lothian commented Mar 6, 2024

Description

Modifying DIIS code to be somewhat simpler internally, though the interface will now require the caller to create the error vectors.

Todos

  • Modify the DIIS class to use residuals as error vectors and avoid T1- and T2-type tensors as separate arguments.
  • Modify the calling codes to create their own error vectors and to 'np.hstack' their amplitudes for extrapolation.

Status

  • Ready to go

@lothian lothian requested review from bgpeyton and JoseMadriaga March 6, 2024 19:20
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@bgpeyton bgpeyton Awaiting requested review from bgpeyton

@JoseMadriaga JoseMadriaga Awaiting requested review from JoseMadriaga

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