rgpot
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Saddle point finding on potential energy surfaces
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Python bindings for rgpot
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struct RgpotXtbPot
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struct RgpotXtbPot
ΒΆ
struct
RgpotXtbPot
{
// fields
std
::
unique_ptr
<
rgpot::XTBPot
>
pot
;
};
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struct RgpotXtbConfig
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