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Third-order ISR properties #155

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Third-order ISR properties #155

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Commits on Jul 13, 2022

  1. Jonas' original changes towards handling triples tensors, but with co… 

    …rrected permutation symmetry in make_symmetry.cc
    Marco Bauer committed Jul 13, 2022
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Commits on Jul 18, 2022

  1. added 3rd order amplitudes up to doubles and implemented raw version … 

    …of third order tdm and s2s. Second order triples amplitude will be added soon.#
    Rouven Maier committed Jul 18, 2022
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  2. added 3rd order amplitudes up to doubles and implemented raw version … 

    …of third order tdm and s2s. Second order triples amplitude will be added soon.
    Rouven Maier committed Jul 18, 2022
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  3. libadcc and adcc can now handle triples tensors as required for the s… 

    …econd order triples MP amplitude, as well as the third order properties. No symmetry function is included yet, but since the second order triples MP amplitude doesn't provide symmetry by swapping two indices, only spin symmetry for restricted case should be included (tbd).
    @BauerMarco
    BauerMarco committed Jul 18, 2022
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Commits on Jul 19, 2022

  1. included the templates for all possible contractions and outer produc… 

    …ts, that use or return a tensor of maximum dimension 6
    @BauerMarco
    BauerMarco committed Jul 19, 2022
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  2. added 3rd order amplitudes up to doubles and implemented raw version … 

    …of third order tdm and s2s.
    Rouven Maier committed Jul 19, 2022
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  3. Merge branch '3_order_prop' into 3_order_prop_merge

    Rouven Maier committed Jul 19, 2022
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  4. added 3rd order amplitudes up to doubles and implemented raw version … 

    …of third order tdm and s2s. Includes Bugfixes.
    Rouven Maier committed Jul 19, 2022
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Commits on Jul 20, 2022

  1. added 3rd order amplitudes up to doubles and implemented raw version … 

    …of third order tdm and s2s. Includes Bugfixes. Base version (working)
    Rouven Maier committed Jul 20, 2022
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Commits on Jul 21, 2022

  1. added 3rd order amplitudes up to doubles and implemented version of t… 

    …hird order tdm and s2s. t-amps and tdm already sped up
    Rouven Maier committed Jul 21, 2022
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Commits on Aug 1, 2022

  1. First changes to s2s_moments -> Matrix output conform with state_dipo… 

    …le_moment
    Rouven Maier committed Aug 1, 2022
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  2. Implemented Keyword for adc(2)/adc(3) properties. State dipole moment… 

    …s working third order
    Rouven Maier committed Aug 1, 2022
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Commits on Aug 8, 2022

  1. 3rd oder properties and state dipole moments

    Rouven Maier committed Aug 8, 2022
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Commits on Aug 9, 2022

  1. Implementation of 3rd order ISR state_diffdm and modified transition … 

    …moments
    Rouven Maier committed Aug 9, 2022
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Commits on Sep 7, 2022

  1. Final dev version

    Rouven Maier committed Sep 7, 2022
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Commits on Sep 28, 2022

  1. Final dev version

    Rouven Maier committed Sep 28, 2022
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  2. Code cleanup

    Rouven Maier committed Sep 28, 2022
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  3. Code cleanup

    Rouven Maier committed Sep 28, 2022
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  4. Code cleanup

    Rouven Maier committed Sep 28, 2022
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Commits on Sep 29, 2022

  1. workflow change to specify properties, all tests running

    Rouven Maier committed Sep 29, 2022
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  2. workflow change to specify properties, all tests running

    Rouven Maier committed Sep 29, 2022
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Commits on Sep 30, 2022

  1. test results are ADC(3) prop, failing because ref

    Rouven Maier committed Sep 30, 2022
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Commits on Oct 4, 2022

  1. all test properties are ADC(3) -> tests fail

    Rouven Maier committed Oct 4, 2022
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Commits on Oct 5, 2022

  1. test changes commented out, all tests running

    Rouven Maier committed Oct 5, 2022
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  2. Merge https://github.com/adc-connect/adcc

    Rouven Maier committed Oct 5, 2022
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Commits on Oct 6, 2022

  1. Fix GitHub-comments and flake8 code cleanup

    Rouven Maier committed Oct 6, 2022
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Commits on Oct 7, 2022

  1. Fix GitHub-comments 1.0 prefactors

    Rouven Maier committed Oct 7, 2022
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