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Merge pull request #3498 from schererc/develop

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Update pair_threebody_table.cpp
This commit is contained in:
Axel Kohlmeyer
2022-10-24 10:24:45 -04:00
committed by GitHub
parent b44e353d4a cd621e74f5
commit 43bd7cfaf4
1 changed files with 8 additions and 8 deletions
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16
src/MANYBODY/pair_threebody_table.cpp
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@ -445,7 +445,7 @@ void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool s
char *line = reader.find_section_start(keyword);
if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
if (!line) error->one(FLERR, "Did not find keyword in table file");
// read args on 2nd line of section
// allocate table arrays for file values
@ -703,25 +703,25 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
// if it is a symmetric threebody interaction, less table entries are required
if (pm->symmetric) {
nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0;
nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
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); }
for (i = 0; i < nr12; i++) itable += (pm->mltable->ninput - i);
itable += nr13;
itable *= (pm->mltable->ninput * 2);
itable += ntheta;
} else {
// else, more (full) table entries are required
nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; }
if (r12 == (pm->mltable->rmin - 0.5 * dr)) nr12 = 0;
nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
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);