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Commit 9423b59

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Daniel R. Roe
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1 parent 90f7244 commit 9423b59

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src/Energy/Ene_LJ_6_12.h

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@@ -14,21 +14,6 @@ T Ene_LJ_6_12(T const& rij2, T const& LJA, T const& LJB)
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T e_vdw = f12 - f6; // (A/r^12)-(B/r^6)
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return e_vdw;
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}
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/// \return LJ 12-6-4 energy
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template <typename T>
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T Ene_LJ_12_6_4(T const& rij2, T const& LJA, T const& LJB, T const& LJC)
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{
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T r2 = 1.0 / rij2;
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T r4 = r2 * r2;
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T r6 = r4 * r2;
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T r12 = r6 * r6;
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T f12 = LJA * r12; // A/r^12
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T f6 = LJB * r6; // B/r^6
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T f4 = LJC * r4; // C/r^4
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T e_vdw = f12 - f6 - f4; // (A/r^12)-(B/r^6)-(C/r^4)
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return e_vdw;
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}
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}
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}
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#endif

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