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Implement a modified Gram-Schmidt orthogonalization #8

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felipeZ opened this issue Feb 14, 2020 · 1 comment
Closed
4 tasks done

Implement a modified Gram-Schmidt orthogonalization #8

felipeZ opened this issue Feb 14, 2020 · 1 comment
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enhancement New feature or request

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felipeZ commented Feb 14, 2020 •
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Replace the call to the QR method by a modified Gram-Schmidt orthogonalization.

TODO:

  • implement modified Gram-Schmidt
  • Replace QR by Gram-Scmidt
  • Orthogonalize only the new correction vectors against the old basis
  • Make a block update for the Davidson search space
@felipeZ felipeZ added the enhancement New feature or request label Feb 14, 2020
@felipeZ felipeZ self-assigned this Feb 14, 2020
felipeZ added a commit that referenced this issue Feb 15, 2020
@felipeZ
created API from MGS #8
cbe9789
felipeZ added a commit that referenced this issue Feb 16, 2020
@felipeZ
first version of mgs #8
c83b1f1
@felipeZ felipeZ mentioned this issue Feb 16, 2020
Merged
felipeZ added a commit that referenced this issue Feb 16, 2020
@felipeZ
fixed #10 and replace QR with MGS #8
538675d
felipeZ added a commit that referenced this issue Feb 16, 2020
@felipeZ
removed end from mgs #8
fd89274
felipeZ added a commit that referenced this issue Feb 28, 2020
@felipeZ
create orthogonalize static method #8
a69c9c8
felipeZ added a commit that referenced this issue Feb 28, 2020
@felipeZ
added block updated for davidson search space #8
258be16
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felipeZ commented Feb 28, 2020

solved by #9

@felipeZ felipeZ closed this as completed Feb 28, 2020
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