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bast/dftd3-profile.py

Created April 6, 2021 18:36
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  1. bast created this gist Apr 6, 2021.
    53 changes: 53 additions & 0 deletions dftd3-profile.py
    View file
    Original file line number Diff line number Diff line change
    @@ -0,0 +1,53 @@
    import cProfile

    from dftd3.dftd3 import D3Configuration, d3


    def main(config, charges, coordinates):
    d3_au = d3(config, charges, *coordinates)


    coordinates = [
    4.01376695,
    -0.42094027,
    0.00413283,
    2.37659705,
    -2.06988695,
    -0.07118787,
    3.23930049,
    2.02346393,
    0.03394893,
    6.09063455,
    -0.5931548,
    0.05363799,
    1.40721479,
    2.12118734,
    -0.0108338,
    -4.04214497,
    0.34532288,
    -0.03309288,
    -2.55773675,
    2.13450991,
    -0.01370996,
    -3.05560778,
    -2.01961834,
    0.06482139,
    -6.12485749,
    0.3304205,
    -0.12008265,
    -1.22314224,
    -1.95250094,
    0.14005516,
    ]

    charges = [6, 8, 8, 1, 1, 6, 8, 8, 1, 1]

    functional = "B3LYP"

    damping = "zero"
    #damping = "bj"

    config = D3Configuration(functional=functional, damp=damping)


    cProfile.run("main(config, charges, coordinates)")