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Map Compton subshell data to atomic relaxation data (#3392)

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Co-authored-by: Paul Romano <paul.k.romano@gmail.com>
This commit is contained in:
Amanda Lund 2025-05-05 13:05:48 -05:00 • committed by GitHub
parent 1e7d8324ee
commit 57dc71f530
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GPG key ID: B5690EEEBB952194
5 changed files with 59 additions and 41 deletions
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6
include/openmc/photon.h
View file

@ -33,7 +33,6 @@ public:
int index_subshell; //!< index in SUBSHELLS
int threshold;
double n_electrons;
double binding_energy;
vector<Transition> transitions;
};
@ -90,6 +89,11 @@ public:
xt::xtensor<double, 1> binding_energy_;
xt::xtensor<double, 1> electron_pdf_;
// Map subshells from Compton profile data obtained from Biggs et al,
// "Hartree-Fock Compton profiles for the elements" to ENDF/B atomic
// relaxation data
xt::xtensor<int, 1> subshell_map_;
// Stopping power data
double I_; // mean excitation energy
xt::xtensor<int, 1> n_electrons_;

30
src/photon.cpp
View file

@ -165,7 +165,6 @@ PhotonInteraction::PhotonInteraction(hid_t group)
if (attribute_exists(tgroup, "binding_energy")) {
has_atomic_relaxation_ = true;
read_attribute(tgroup, "binding_energy", shell.binding_energy);
read_attribute(tgroup, "num_electrons", shell.n_electrons);
}
// Read subshell cross section
@ -233,6 +232,28 @@ PhotonInteraction::PhotonInteraction(hid_t group)
}
close_group(rgroup);
// Map Compton subshell data to atomic relaxation data by finding the
// subshell with the equivalent binding energy
if (has_atomic_relaxation_) {
auto is_close = [](double a, double b) {
return std::abs(a - b) / a < FP_REL_PRECISION;
};
subshell_map_ = xt::full_like(binding_energy_, -1);
for (int i = 0; i < binding_energy_.size(); ++i) {
double E_b = binding_energy_[i];
if (i < n_shell && is_close(E_b, shells_[i].binding_energy)) {
subshell_map_[i] = i;
} else {
for (int j = 0; j < n_shell; ++j) {
if (is_close(E_b, shells_[j].binding_energy)) {
subshell_map_[i] = j;
break;
}
}
}
}
}
// Create Compton profile CDF
auto n_profile = data::compton_profile_pz.size();
auto n_shell_compton = profile_pdf_.shape(0);
@ -423,13 +444,6 @@ void PhotonInteraction::compton_scatter(double alpha, bool doppler,
double E_out;
this->compton_doppler(alpha, *mu, &E_out, i_shell, seed);
*alpha_out = E_out / MASS_ELECTRON_EV;
// It's possible for the Compton profile data to have more shells than
// there are in the ENDF data. Make sure the shell index doesn't end up
// out of bounds.
if (*i_shell >= shells_.size()) {
*i_shell = -1;
}
} else {
*i_shell = -1;
}

10
src/physics.cpp
View file

@ -340,11 +340,11 @@ void sample_photon_reaction(Particle& p)
p.create_secondary(p.wgt(), u, E_electron, ParticleType::electron);
}
// TODO: Compton subshell data does not match atomic relaxation data
// Allow electrons to fill orbital and produce auger electrons
// and fluorescent photons
if (i_shell >= 0) {
element.atomic_relaxation(i_shell, p);
// Allow electrons to fill orbital and produce Auger electrons and
// fluorescent photons. Since Compton subshell data does not match atomic
// relaxation data, use the mapping between the data to find the subshell
if (i_shell >= 0 && element.subshell_map_[i_shell] >= 0) {
element.atomic_relaxation(element.subshell_map_[i_shell], p);
}
phi += PI;

52
tests/regression_tests/photon_production/results_true.dat
View file

@ -1,8 +1,8 @@
tally 1:
8.610000E-01
7.413210E-01
9.493000E-01
9.011705E-01
9.491000E-01
9.007908E-01
0.000000E+00
0.000000E+00
0.000000E+00
@ -16,12 +16,12 @@ tally 2:
1.573004E+00
4.296434E-04
1.845934E-07
2.337049E-01
5.461796E-02
2.350021E-01
5.522600E-02
0.000000E+00
0.000000E+00
2.337049E-01
5.461796E-02
2.350021E-01
5.522600E-02
0.000000E+00
0.000000E+00
0.000000E+00
@ -53,16 +53,16 @@ tally 3:
4.104374E+12
4.296582E-04
1.846062E-07
2.286000E-01
5.225796E-02
7.054033E+03
4.975938E+07
2.297000E-01
5.276209E-02
7.055982E+03
4.978688E+07
0.000000E+00
0.000000E+00
2.286000E-01
5.225796E-02
7.054033E+03
4.975938E+07
2.297000E-01
5.276209E-02
7.055982E+03
4.978688E+07
0.000000E+00
0.000000E+00
0.000000E+00
@ -73,8 +73,8 @@ tally 3:
0.000000E+00
0.000000E+00
0.000000E+00
1.764573E+05
3.113718E+10
1.774451E+05
3.148675E+10
0.000000E+00
0.000000E+00
0.000000E+00
@ -102,16 +102,16 @@ tally 4:
4.104374E+12
0.000000E+00
0.000000E+00
2.286000E-01
5.225796E-02
7.054033E+03
4.975938E+07
2.297000E-01
5.276209E-02
7.055982E+03
4.978688E+07
0.000000E+00
0.000000E+00
2.286000E-01
5.225796E-02
7.054033E+03
4.975938E+07
2.297000E-01
5.276209E-02
7.055982E+03
4.978688E+07
0.000000E+00
0.000000E+00
0.000000E+00
@ -122,8 +122,8 @@ tally 4:
0.000000E+00
0.000000E+00
0.000000E+00
1.764573E+05
3.113718E+10
1.774451E+05
3.148675E+10
0.000000E+00
0.000000E+00
0.000000E+00

2
tests/regression_tests/weightwindows/results_true.dat
View file

@ -1 +1 @@
ebc761815175b25fc95a226174928c226a3ab5dbf3b2a2abf09e079a0b87dee1dee74aa9b9eaec35acd58b8c481d264be7e9b3f052905bcc14ccd76f36b01549
952c20fefac374d3b9fd28627fda7d5ae262f8cd7c01a33f0381526204a2287c18e56259a599dc6fdc1b59a2d2866fdfeedea371154c8fa7a69dc5c445b08c2d