ICODE-ADC/lammps
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use fabs() instead of abs() on floating point number

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This commit is contained in:
Axel Kohlmeyer
2021-07-28 16:17:12 -04:00
parent 9a4bc8eda1
commit 218467b385
1 changed files with 4 additions and 5 deletions
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9
src/MDI/fix_mdi_engine.cpp
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@ -554,7 +554,7 @@ void FixMDIEngine::send_charges(Error *error)
void FixMDIEngine::send_energy(Error *error)
{
// get conversion factor to atomic units
double energy_conv;
double energy_conv = 1.0;
if (lmpunits == REAL) {
double kelvin_to_hartree;
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
@ -884,10 +884,9 @@ void FixMDIEngine::receive_cell(Error *error)
// ensure that the new cell vector is orthogonal
double small = std::numeric_limits<double>::min();
if (abs(celldata[1]) > small or abs(celldata[2]) > small or abs(celldata[3]) > small or
abs(celldata[5]) > small or abs(celldata[6]) > small or abs(celldata[7]) > small) {
error->all(FLERR,
"MDI: LAMMPS currently only supports the >CELL command for orthogonal cell vectors");
if (fabs(celldata[1]) > small or fabs(celldata[2]) > small or fabs(celldata[3]) > small or
fabs(celldata[5]) > small or fabs(celldata[6]) > small or fabs(celldata[7]) > small) {
error->all(FLERR, "MDI: LAMMPS currently only supports the >CELL command for orthogonal cell vectors");
}
// set the new LAMMPS cell dimensions