ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update pair_threebody_table.cpp

Browse Source 
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
This commit is contained in:
Christoph Scherer
2022-10-22 16:38:37 +02:00
committed by GitHub
parent b44e353d4a
commit b96028eaf2
1 changed files with 2 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/MANYBODY/pair_threebody_table.cpp
View File

@ -708,7 +708,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
nr13 -= nr12;
ntheta = (theta - 0.00000001) / dtheta;
if (theta == 180.0) { ntheta = 79; }
if (theta == 180.0) { ntheta = (pm->mltable->ninput * 2)-1; }
itable = 0;
for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); }
itable += nr13;
@ -721,7 +721,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
ntheta = (theta - 0.00000001) / dtheta;
if (theta == 180.0) { ntheta = 79; }
if (theta == 180.0) { ntheta = (pm->mltable->ninput * 2)-1; }
itable = nr12 * (pm->mltable->ninput);
itable += nr13;
itable *= (pm->mltable->ninput * 2);