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Fix caching issue when using NCrystal materials (#3538)

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Co-authored-by: Jose Ignacio Marquez Damian <22483345+marquezj@users.noreply.github.com>
Co-authored-by: Paul Romano <paul.k.romano@gmail.com>
This commit is contained in:
Thomas Kittelmann 2025-10-03 01:27:36 +02:00 • committed by GitHub
parent 7806703c26
commit 8a62e7e323
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3 changed files with 8 additions and 5 deletions
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7
include/openmc/particle_data.h
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@ -154,9 +154,10 @@ struct NuclideMicroXS {
// Energy and temperature last used to evaluate these cross sections. If
// these values have changed, then the cross sections must be re-evaluated.
double last_E {0.0}; //!< Last evaluated energy
double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant
//!< * temperature (eV))
double last_E {0.0}; //!< Last evaluated energy
double last_sqrtkT {0.0}; //!< Last temperature in sqrt(Boltzmann constant
//!< * temperature (eV))
double ncrystal_xs {-1.0}; //!< NCrystal cross section
};
//==============================================================================

2
openmc/plotter.py
View file

@ -501,7 +501,7 @@ def _calculate_cexs_nuclide(this, types, temperature=294., sab_name=None,
elif ncrystal_cfg:
import NCrystal
nc_scatter = NCrystal.createScatter(ncrystal_cfg)
nc_func = nc_scatter.crossSectionNonOriented
nc_func = nc_scatter.xsect
nc_emax = 5 # eV # this should be obtained from NCRYSTAL_MAX_ENERGY
energy_grid = np.union1d(np.geomspace(min(energy_grid),
1.1*nc_emax,

4
src/particle.cpp
View file

@ -855,10 +855,12 @@ void Particle::update_neutron_xs(
// If the cache doesn't match, recalculate micro xs
if (this->E() != micro.last_E || this->sqrtkT() != micro.last_sqrtkT ||
i_sab != micro.index_sab || sab_frac != micro.sab_frac) {
i_sab != micro.index_sab || sab_frac != micro.sab_frac ||
ncrystal_xs != micro.ncrystal_xs) {
data::nuclides[i_nuclide]->calculate_xs(i_sab, i_grid, sab_frac, *this);
// If NCrystal is being used, update micro cross section cache
micro.ncrystal_xs = ncrystal_xs;
if (ncrystal_xs >= 0.0) {
data::nuclides[i_nuclide]->calculate_elastic_xs(*this);
ncrystal_update_micro(ncrystal_xs, micro);