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Basis set interpolation of ADC amplitude vectors #110

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mfherbst opened this issue Dec 10, 2020 · 0 comments
Open
6 tasks

Basis set interpolation of ADC amplitude vectors #110

mfherbst opened this issue Dec 10, 2020 · 0 comments

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@mfherbst
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mfherbst commented Dec 10, 2020

A very cool feature would be to be able to switch basis sets and use an interpolated previous solution as a guess. This requires roughly the following steps:

  • Obtain the overlap matrices in old and new basis
  • Run the SCF in the old and new basis
  • Import both SCFs into the adcc/libtensor framework
  • Build an object performing the interpolation small => large.
    This is the tricky bit, since one needs to be able to tell libtensor about the
    dimensionality (and symmetry) of this matrix.
  • Interpolate
  • Use as guess for new run
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