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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
The text was updated successfully, but these errors were encountered:
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:
This is the tricky bit, since one needs to be able to tell libtensor about the
dimensionality (and symmetry) of this matrix.
The text was updated successfully, but these errors were encountered: