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Fixed negligible error in Tersoff and COMB 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14085 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-09-30 23:00:44 +00:00
parent 858eed2438
commit e5514189ba
2 changed files with 6 additions and 2 deletions
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4
src/MANYBODY/pair_comb.cpp
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@ -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)

4
src/MANYBODY/pair_tersoff.cpp
View File

@ -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)