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Improve performance of computing molecular integrals and Hamiltonian #2316

Merged
merged 17 commits into from
Mar 23, 2022
Merged

Improve performance of computing molecular integrals and Hamiltonian #2316

merged 17 commits into from
Mar 23, 2022

Commits on Mar 14, 2022

  1. replace terms in simplify with ops and coeffs

    @soranjh
    soranjh committed Mar 14, 2022
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  2. modify boys and electron repulsion

    @soranjh
    soranjh committed Mar 14, 2022
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  3. run black

    @soranjh
    soranjh committed Mar 14, 2022
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Commits on Mar 15, 2022

  1. make repulsion expression more compact

    @soranjh
    soranjh committed Mar 15, 2022
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  2. Merge branch 'master' into qchem_hf_performance

    @soranjh
    soranjh committed Mar 15, 2022
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Commits on Mar 18, 2022

  1. merge master branch

    @soranjh
    soranjh committed Mar 18, 2022
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  2. Merge branch 'master' into qchem_hf_performance

    @soranjh
    soranjh authored Mar 18, 2022
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Commits on Mar 21, 2022

  1. Merge branch 'master' into qchem_hf_performance

    @soranjh
    soranjh committed Mar 21, 2022
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  2. modify electron repulsion integral

    @soranjh
    soranjh committed Mar 21, 2022
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  3. modify electron repulsion integral function

    @soranjh
    soranjh committed Mar 21, 2022
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  4. run black

    @soranjh
    soranjh committed Mar 21, 2022
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Commits on Mar 22, 2022

  1. use np.where for boys function and modify test

    @soranjh
    soranjh committed Mar 22, 2022
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  2. use np.where for boys function and modify test

    @soranjh
    soranjh committed Mar 22, 2022
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  3. Merge branch 'master' into qchem_hf_performance

    @soranjh
    soranjh authored Mar 22, 2022
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  4. update changelog

    @soranjh
    soranjh committed Mar 22, 2022
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Commits on Mar 23, 2022

  1. Merge branch 'master' into qchem_hf_performance

    @soranjh
    soranjh authored Mar 23, 2022
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  2. add code review comment

    @soranjh
    soranjh committed Mar 23, 2022
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