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Implemented the ECP part and added several missing factors in the TREXIO interface. #68

Merged
merged 7 commits into from
Nov 15, 2024
Merged

Implemented the ECP part and added several missing factors in the TREXIO interface. #68

merged 7 commits into from
Nov 15, 2024

Commits on Sep 19, 2024

  1. Implemented ECPs

    @kousuke-nakano
    kousuke-nakano committed Sep 19, 2024
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Commits on Nov 12, 2024

  1. Implemented the ECP part and added several missing factors in the TRE… 

    …XIO interface.
    @kousuke-nakano
    kousuke-nakano committed Nov 12, 2024
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  2. make mol.atom_charge(i) a list also for an atom.

    @kousuke-nakano
    kousuke-nakano committed Nov 12, 2024
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Commits on Nov 13, 2024

  1. Implemented PBC for Gamma point (real wavefunction).

    @kousuke-nakano
    kousuke-nakano committed Nov 13, 2024
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  2. Merge branch 'pyscf:master' into master

    @kousuke-nakano
    kousuke-nakano authored Nov 13, 2024
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  3. Revert "Implemented PBC for Gamma point (real wavefunction)." 

    This reverts commit 6949296.
    @kousuke-nakano
    kousuke-nakano committed Nov 13, 2024
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Commits on Nov 14, 2024

  1. Merge branch 'master' into master

    @kousuke-nakano
    kousuke-nakano authored Nov 14, 2024
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