From e5514189ba45f66e4389e1459585eef2185bf817 Mon Sep 17 00:00:00 2001 From: athomps Date: Wed, 30 Sep 2015 23:00:44 +0000 Subject: [PATCH] Fixed negligible error in Tersoff and COMB git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14085 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/pair_comb.cpp | 4 +++- src/MANYBODY/pair_tersoff.cpp | 4 +++- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 5815be84b7..da9c4a49aa 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -1243,7 +1243,9 @@ double PairComb::comb_bij_d(double zeta, Param *param) if (tmp > param->c1) return param->beta * -0.5*pow(tmp,-1.5); if (tmp > param->c2) return param->beta * (-0.5*pow(tmp,-1.5) * - (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * + // error in negligible 2nd term fixed 9/30/2015 + // (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * + (1.0 - (1.0 + 1.0/(2.0*param->powern)) * pow(tmp,-param->powern))); if (tmp < param->c4) return 0.0; if (tmp < param->c3) diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index 21636233d4..f725df0cc6 100755 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -692,7 +692,9 @@ double PairTersoff::ters_bij_d(double zeta, Param *param) if (tmp > param->c1) return param->beta * -0.5*pow(tmp,-1.5); if (tmp > param->c2) return param->beta * (-0.5*pow(tmp,-1.5) * - (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * + // error in negligible 2nd term fixed 9/30/2015 + // (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * + (1.0 - (1.0 + 1.0/(2.0*param->powern)) * pow(tmp,-param->powern))); if (tmp < param->c4) return 0.0; if (tmp < param->c3)