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There is a wrong equation in the line490, MY_4PI should be MY_PI*zt

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3j
2025-02-28 17:43:54 +08:00
parent aaa81b2576
commit 5d02e140d4
1 changed files with 2 additions and 2 deletions
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4
src/ASPHERE/pair_ylz.cpp
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@ -32,7 +32,7 @@
#include <cmath>
using namespace LAMMPS_NS;
using MathConst::MY_4PI;
using MathConst::MY_PI;
using MathConst::MY_PI2;
using MathConst::MY_TWOBYSIXTH;
@ -487,7 +487,7 @@ double PairYLZ::ylz_analytic(const int i, const int j, double a1[3][3], double a
uA = -energy_well * t1 * cos_t;
U = uA * phi;
dUdr = MY_4PI / (rcut - rmin) * (t1) *sin(t) * phi * energy_well;
dUdr = MY_PI * zt / (rcut - rmin) * (t1) *sin(t) * phi * energy_well;
dUdphi = uA;
}