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throw exception in case an unexpected derivative is requested

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This commit is contained in:
Axel Kohlmeyer
2023-01-09 07:16:16 -05:00
parent 6c914a7e37
commit 8e2f2922d6
1 changed files with 27 additions and 4 deletions
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31
src/LEPTON/lepton_utils.cpp
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@ -33,6 +33,22 @@
using namespace LAMMPS_NS;
using namespace PairZBLConstants;
namespace Lepton {
class DerivativeException : public std::exception {
std::string message;
public:
// remove unused default constructor
DerivativeException() = delete;
explicit DerivativeException(int deg, const std::string &fn, const std::string &vn)
{
message = fmt::format("Order {} derivative of function {} in {} is not supported", deg, fn, vn);
}
const char *what() const noexcept override { return message.c_str(); }
};
} // namespace Lepton
double Lepton::ZBLFunction::evaluate(const double *args) const
{
const double zi = args[0];
@ -46,12 +62,19 @@ double Lepton::ZBLFunction::evaluate(const double *args) const
double Lepton::ZBLFunction::evaluateDerivative(const double *args, const int *order) const
{
const double zi = args[0];
const double zj = args[1];
const double r = args[2];
if (order[0] > 0)
throw DerivativeException(order[0], "zbl()", "'zi'");
if (order[1] > 0)
throw DerivativeException(order[0], "zbl()", "'zj'");
if (order[2] > 1)
throw DerivativeException(order[0], "zbl()", "'r'");
const double ainv = (pow(zi, pzbl) + pow(zj, pzbl)) / (a0 * angstrom);
if (order[2] == 1) {
const double zi = args[0];
const double zj = args[1];
const double r = args[2];
const double ainv = (pow(zi, pzbl) + pow(zj, pzbl)) / (a0 * angstrom);
const double e1 = exp(-d1 * ainv * r);
const double e2 = exp(-d2 * ainv * r);
const double e3 = exp(-d3 * ainv * r);