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Laplacian #32

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Laplacian #32

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Commits on May 18, 2022

  1. Add second derivative and laplacian to atomic dens

    @Ali-Tehrani
    Ali-Tehrani committed May 18, 2022
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  2. Add tests for second deriv of molecular orbital

    @Ali-Tehrani
    Ali-Tehrani committed May 18, 2022
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  3. Add hydrogen test for laplacian atomic dens

    @Ali-Tehrani
    Ali-Tehrani committed May 18, 2022
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Commits on Jun 6, 2022

  1. Add option for normalization to Slater orbital

    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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  2. Fix taking derivative of slater orbital 

    When n=1, the first component (n-1)/r does not exist
    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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  3. Fix taking second derivative of Slater-orbital 

    Certain components of the derivatives aren't needed
when n=1,2
    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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  4. Fix taking kinetic energy 

    When r=0, n=1, then the kinetic energy should return infinity
    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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  5. Fix taking Laplacian of atomic density 

    When r=0, n=1, the Laplacian should be infinity
    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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  6. Improve documentation

    @Ali-Tehrani
    Ali-Tehrani committed Jun 6, 2022
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Commits on Jun 7, 2022

  1. Add comments for computing 1st & 2nd deriv for r

    @FarnazH
    FarnazH committed Jun 7, 2022
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  2. Rename method for computing 1st derivative

    @FarnazH
    FarnazH committed Jun 7, 2022
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