Delayed neutron fraction by isotope with IFP method

docs/source/usersguide/kinetics.rst

@@ -84,6 +84,11 @@ total :math:`\beta_{\text{eff}}` specified by providing a 6-group
     # Add DelayedGroupFilter to enable group-wise tallies
     beta_tally.filters = [openmc.DelayedGroupFilter(list(range(1, 7)))]
 
+A breakdown on isotopes of the :math:`\beta_{\text{eff}}` can be estimated,
+e.g., for :math:`^{U235}U` and :math:`^{U238}U`, by defining::
+
+    beta_tally.nuclides = ['U235', 'U238']
+
 Here is an example showing how to declare the three available IFP scores in a
 single tally::
 

include/openmc/bank.h

@@ -26,10 +26,14 @@ extern SharedArray<SourceSite> fission_bank;
 
 extern vector<vector<int>> ifp_source_delayed_group_bank;
 
+extern vector<vector<int>> ifp_source_ancestor_nuclide_bank;
+
 extern vector<vector<double>> ifp_source_lifetime_bank;
 
 extern vector<vector<int>> ifp_fission_delayed_group_bank;
 
+extern vector<vector<int>> ifp_fission_ancestor_nuclide_bank;
+
 extern vector<vector<double>> ifp_fission_lifetime_bank;
 
 extern vector<int64_t> progeny_per_particle;

include/openmc/ifp.h

@@ -21,13 +21,16 @@ bool is_generation_time_or_both();
 //! Resize IFP vectors
 //!
 //! \param[in,out] delayed_groups List of delayed group numbers
+//! \param[in,out] ancestors List of event nuclides
 //! \param[in,out] lifetimes List of lifetimes
 //! \param[in] n  Dimension to resize vectors
 template<typename T, typename U>
-void resize_ifp_data(vector<T>& delayed_groups, vector<U>& lifetimes, int64_t n)
+void resize_ifp_data(vector<T>& delayed_groups, vector<T>& ancestors,
+  vector<U>& lifetimes, int64_t n)
 {
   if (is_beta_effective_or_both()) {
     delayed_groups.resize(n);
+    ancestors.resize(n);
   }
   if (is_generation_time_or_both()) {
     lifetimes.resize(n);
@@ -84,9 +87,10 @@ void resize_simulation_ifp_banks();
 //!
 //! \param[in] i_bank Index in the fission banks
 //! \param[in,out] delayed_groups Delayed group numbers
+//! \param[in,out] ancestors List of Ancestor nuclides
 //! \param[in,out] lifetimes Lifetimes lists
-void copy_ifp_data_from_fission_banks(
-  int i_bank, vector<int>& delayed_groups, vector<double>& lifetimes);
+void copy_ifp_data_from_fission_banks(int i_bank, vector<int>& delayed_groups,
+  vector<int>& ancestors, vector<double>& lifetimes);
 
 #ifdef OPENMC_MPI
 
@@ -101,9 +105,11 @@ struct DeserializationInfo {
 //!
 //! \param[in] n_generation Number of generations
 //! \param[in] delayed_groups List of delayed group numbers lists
+//! \param[in,out] ancestors List of Ancestor nuclide
 //! \param[in] lifetimes List of lifetimes lists
 void broadcast_ifp_n_generation(int& n_generation,
   const vector<vector<int>>& delayed_groups,
+  const vector<vector<int>>& ancestors,
   const vector<vector<double>>& lifetimes);
 
 //! Send IFP data using MPI.
@@ -115,11 +121,14 @@ void broadcast_ifp_n_generation(int& n_generation,
 //! \param[in] requests MPI requests
 //! \param[in] delayed_groups List of delayed group numbers lists
 //! \param[out] send_delayed_groups Delayed group numbers buffer
+//! \param[in] ancestors List of event nuclide lists
+//! \param[out] send_ancestors Event nuclide buffer
 //! \param[in] lifetimes List of lifetimes lists
 //! \param[out] send_lifetimes Lifetimes buffer
 void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor,
   vector<MPI_Request>& requests, const vector<vector<int>>& delayed_groups,
-  vector<int>& send_delayed_groups, const vector<vector<double>>& lifetimes,
+  vector<int>& send_delayed_groups, const vector<vector<int>>& ancestors,
+  vector<int>& send_ancestors, const vector<vector<double>>& lifetimes,
   vector<double>& send_lifetimes);
 
 //! Receive IFP data using MPI.
@@ -130,21 +139,25 @@ void send_ifp_info(int64_t idx, int64_t n, int n_generation, int neighbor,
 //! \param[in] neighbor Index of the neighboring processor
 //! \param[in] requests MPI requests
 //! \param[in] delayed_groups List of delayed group numbers
+//! \param[in] ancestors List of event nuclide
 //! \param[in] lifetimes List of lifetimes
 //! \param[out] deserialization Information to deserialize the received data
 void receive_ifp_data(int64_t idx, int64_t n, int n_generation, int neighbor,
   vector<MPI_Request>& requests, vector<int>& delayed_groups,
-  vector<double>& lifetimes, vector<DeserializationInfo>& deserialization);
+  vector<int>& ancestors, vector<double>& lifetimes,
+  vector<DeserializationInfo>& deserialization);
 
 //! Copy partial IFP data from local lists to source banks.
 //!
 //! \param[in] idx Index of the first site
 //! \param[in] n Number of sites to copy
 //! \param[in] i_bank Index in the IFP source banks
 //! \param[in] delayed_groups List of delayed group numbers lists
+//! \param[in] ancestors List of event nuclide
 //! \param[in] lifetimes List of lifetimes lists
 void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank,
   const vector<vector<int>>& delayed_groups,
+  const vector<vector<int>>& ancestors,
   const vector<vector<double>>& lifetimes);
 
 //! Deserialize IFP information received using MPI and store it in
@@ -153,34 +166,40 @@ void copy_partial_ifp_data_to_source_banks(int64_t idx, int n, int64_t i_bank,
 //! \param[in] n_generation Number of generations
 //! \param[out] deserialization Information to deserialize the received data
 //! \param[in] delayed_groups List of delayed group numbers
+//! \param[in] ancestors List of event nuclide
 //! \param[in] lifetimes List of lifetimes
 void deserialize_ifp_info(int n_generation,
   const vector<DeserializationInfo>& deserialization,
-  const vector<int>& delayed_groups, const vector<double>& lifetimes);
+  const vector<int>& delayed_groups, const vector<int>& ancestors,
+  const vector<double>& lifetimes);
 
 #endif
 
 //! Copy IFP temporary vectors to source banks.
 //!
 //! \param[in] delayed_groups List of delayed group numbers lists
+//! \param[in] ancestors List of event nuclide lists
 //! \param[in] lifetimes List of lifetimes lists
 void copy_complete_ifp_data_to_source_banks(
   const vector<vector<int>>& delayed_groups,
+  const vector<vector<int>>& ancestors,
   const vector<vector<double>>& lifetimes);
 
 //! Allocate temporary vectors for IFP data.
 //!
 //! \param[in,out] delayed_groups List of delayed group numbers lists
+//! \param[in,out] ancestors List of event nuclide lists
 //! \param[in,out] lifetimes List of delayed group numbers lists
-void allocate_temporary_vector_ifp(
-  vector<vector<int>>& delayed_groups, vector<vector<double>>& lifetimes);
+void allocate_temporary_vector_ifp(vector<vector<int>>& delayed_groups,
+  vector<vector<int>>& ancestors, vector<vector<double>>& lifetimes);
 
 //! Copy local IFP data to IFP fission banks.
 //!
 //! \param[in] delayed_groups_ptr Pointer to delayed group numbers
+//! \param[in] ancestors_ptr Pointer to delayed group numbers
 //! \param[in] lifetimes_ptr Pointer to lifetimes
-void copy_ifp_data_to_fission_banks(
-  const vector<int>* delayed_groups_ptr, const vector<double>* lifetimes_ptr);
+void copy_ifp_data_to_fission_banks(const vector<int>* delayed_groups_ptr,
+  const vector<int>* ancestors_ptr, const vector<double>* lifetimes_ptr);
 
 } // namespace openmc
 

include/openmc/particle_data.h

@@ -47,6 +47,7 @@ struct SourceSite {
   double time {0.0};
   double wgt {1.0};
   int delayed_group {0};
+  int ancestor_nuclide {0};
   int surf_id {SURFACE_NONE};
   ParticleType particle;
 
@@ -528,6 +529,8 @@ class ParticleData : public GeometryState {
   // Iterated Fission Probability
   double lifetime_ {0.0}; //!< neutron lifetime [s]
 
+  int ancestor_nuclide_ {0};
+
   int n_collision_ {0};
 
   bool write_track_ {false};
@@ -642,6 +645,10 @@ class ParticleData : public GeometryState {
   double& lifetime() { return lifetime_; }
   const double& lifetime() const { return lifetime_; }
 
+  // Particle event nuclide
+  int& ancestor_nuclide() { return ancestor_nuclide_; }
+  const int& ancestor_nuclide() const { return ancestor_nuclide_; }
+
   // What event took place, described in greater detail below
   TallyEvent& event() { return event_; }
   const TallyEvent& event() const { return event_; }

include/openmc/settings.h

@@ -71,6 +71,7 @@ extern "C" bool entropy_on; //!< calculate Shannon entropy?
 extern "C" bool
   event_based;      //!< use event-based mode (instead of history-based)
 extern bool ifp_on; //!< Use IFP for kinetics parameters?
+extern bool ifp_beta_nuclide;    //!< Use IFP for beta calculation by nuclide?
 extern bool legendre_to_tabular; //!< convert Legendre distributions to tabular?
 extern bool material_cell_offsets;   //!< create material cells offsets?
 extern "C" bool output_summary;      //!< write summary.h5?

openmc/lib/core.py

@@ -25,6 +25,7 @@ class _SourceSite(Structure):
                 ('time', c_double),
                 ('wgt', c_double),
                 ('delayed_group', c_int),
+                ('ancestor_nuclide', c_int),
                 ('surf_id', c_int),
                 ('particle', c_int),
                 ('parent_nuclide', c_int),
@@ -511,7 +512,8 @@ def sample_external_source(
     # Convert to list of SourceParticle and return
     return openmc.ParticleList([openmc.SourceParticle(
             r=site.r, u=site.u, E=site.E, time=site.time, wgt=site.wgt,
-            delayed_group=site.delayed_group, surf_id=site.surf_id,
+            delayed_group=site.delayed_group, ancestor_nuclide=site.ancestor_nuclide,
+            surf_id=site.surf_id,
             particle=openmc.ParticleType(site.particle)
         )
         for site in sites_array

openmc/source.py

@@ -1005,6 +1005,7 @@ def __init__(
         time: float = 0.0,
         wgt: float = 1.0,
         delayed_group: int = 0,
+        ancestor_nuclide: int = 0,
         surf_id: int = 0,
         particle: ParticleType = ParticleType.NEUTRON
     ):
@@ -1015,6 +1016,7 @@ def __init__(
         self.time = float(time)
         self.wgt = float(wgt)
         self.delayed_group = delayed_group
+        self.ancestor_nuclide = ancestor_nuclide
         self.surf_id = surf_id
         self.particle = particle
 
@@ -1032,7 +1034,8 @@ def to_tuple(self) -> tuple:
 
         """
         return (self.r, self.u, self.E, self.time, self.wgt,
-                self.delayed_group, self.surf_id, self.particle.value)
+                self.delayed_group, self.ancestor_nuclide,
+                self.surf_id, self.particle.value)
 
 
 def write_source_file(
@@ -1178,12 +1181,12 @@ def to_dataframe(self) -> pd.DataFrame:
         """
         # Extract the attributes of the source particles into a list of tuples
         data = [(sp.r[0], sp.r[1], sp.r[2], sp.u[0], sp.u[1], sp.u[2],
-                 sp.E, sp.time, sp.wgt, sp.delayed_group, sp.surf_id,
-                 sp.particle.name.lower()) for sp in self]
+                 sp.E, sp.time, sp.wgt, sp.delayed_group, sp.ancestor_nuclide,
+                 sp.surf_id, sp.particle.name.lower()) for sp in self]
 
         # Define the column names for the DataFrame
         columns = ['x', 'y', 'z', 'u_x', 'u_y', 'u_z', 'E', 'time', 'wgt',
-                   'delayed_group', 'surf_id', 'particle']
+                   'delayed_group', 'ancestor_nuclide', 'surf_id', 'particle']
 
         # Create the pandas DataFrame from the data
         return pd.DataFrame(data, columns=columns)
@@ -1215,6 +1218,7 @@ def export_to_hdf5(self, filename: PathLike, **kwargs):
             ('time', '<f8'),
             ('wgt', '<f8'),
             ('delayed_group', '<i4'),
+            ('ancestor_nuclide', '<i4'),
             ('surf_id', '<i4'),
             ('particle', '<i4'),
         ])
@@ -1308,7 +1312,7 @@ def read_collision_track_mcpl(file_path):
         'r': [],  # for position (x, y, z)
         'u': [],  # for direction (ux, uy, uz)
         'E': [], 'dE': [], 'time': [],
-        'wgt': [], 'event_mt': [], 'delayed_group': [],
+        'wgt': [], 'event_mt': [], 'delayed_group': [], 'ancestor_nuclide' : [],
         'cell_id': [], 'nuclide_id': [], 'material_id': [],
         'universe_id': [], 'n_collision': [], 'particle': [],
         'parent_id': [], 'progeny_id': []
@@ -1332,6 +1336,8 @@ def read_collision_track_mcpl(file_path):
             data['event_mt'].append(int(values_dict.get('event_mt', 0)))
             data['delayed_group'].append(
                 int(values_dict.get('delayed_group', 0)))
+            data['ancestor_nuclide'].append(
+                int(values_dict.get('ancestor_nuclide', 0)))
             data['cell_id'].append(int(values_dict.get('cell_id', 0)))
             data['nuclide_id'].append(int(values_dict.get('nuclide_id', 0)))
             data['material_id'].append(int(values_dict.get('material_id', 0)))
@@ -1345,8 +1351,8 @@ def read_collision_track_mcpl(file_path):
         ('r', [('x', 'f8'), ('y', 'f8'), ('z', 'f8')]),
         ('u', [('x', 'f8'), ('y', 'f8'), ('z', 'f8')]),
         ('E', 'f8'), ('dE', 'f8'), ('time', 'f8'), ('wgt', 'f8'),
-        ('event_mt', 'f8'), ('delayed_group', 'i4'), ('cell_id', 'i4'),
-        ('nuclide_id', 'i4'), ('material_id', 'i4'), ('universe_id', 'i4'),
+        ('event_mt', 'f8'), ('delayed_group', 'i4'), ('ancestor_nuclide', 'i4'),
+        ('cell_id', 'i4'), ('nuclide_id', 'i4'), ('material_id', 'i4'), ('universe_id', 'i4'),
         ('n_collision', 'i4'), ('particle', 'i4'),
         ('parent_id', 'i8'), ('progeny_id', 'i8')
     ]

src/bank.cpp

@@ -31,10 +31,14 @@ SharedArray<SourceSite> fission_bank;
 
 vector<vector<int>> ifp_source_delayed_group_bank;
 
+vector<vector<int>> ifp_source_ancestor_nuclide_bank;
+
 vector<vector<double>> ifp_source_lifetime_bank;
 
 vector<vector<int>> ifp_fission_delayed_group_bank;
 
+vector<vector<int>> ifp_fission_ancestor_nuclide_bank;
+
 vector<vector<double>> ifp_fission_lifetime_bank;
 
 // Each entry in this vector corresponds to the number of progeny produced
@@ -56,8 +60,10 @@ void free_memory_bank()
   simulation::fission_bank.clear();
   simulation::progeny_per_particle.clear();
   simulation::ifp_source_delayed_group_bank.clear();
+  simulation::ifp_source_ancestor_nuclide_bank.clear();
   simulation::ifp_source_lifetime_bank.clear();
   simulation::ifp_fission_delayed_group_bank.clear();
+  simulation::ifp_fission_ancestor_nuclide_bank.clear();
   simulation::ifp_fission_lifetime_bank.clear();
 }
 
@@ -92,6 +98,7 @@ void sort_fission_bank()
   SourceSite* sorted_bank;
   vector<SourceSite> sorted_bank_holder;
   vector<vector<int>> sorted_ifp_delayed_group_bank;
+  vector<vector<int>> sorted_ifp_ancestor_nuclide_bank;
   vector<vector<double>> sorted_ifp_lifetime_bank;
 
   // If there is not enough space, allocate a temporary vector and point to it
@@ -104,8 +111,8 @@ void sort_fission_bank()
   }
 
   if (settings::ifp_on) {
-    allocate_temporary_vector_ifp(
-      sorted_ifp_delayed_group_bank, sorted_ifp_lifetime_bank);
+    allocate_temporary_vector_ifp(sorted_ifp_delayed_group_bank,
+      sorted_ifp_ancestor_nuclide_bank, sorted_ifp_lifetime_bank);
   }
 
   // Use parent and progeny indices to sort fission bank
@@ -119,17 +126,17 @@ void sort_fission_bank()
     }
     sorted_bank[idx] = site;
     if (settings::ifp_on) {
-      copy_ifp_data_from_fission_banks(
-        i, sorted_ifp_delayed_group_bank[idx], sorted_ifp_lifetime_bank[idx]);
+      copy_ifp_data_from_fission_banks(i, sorted_ifp_delayed_group_bank[idx],
+        sorted_ifp_ancestor_nuclide_bank[idx], sorted_ifp_lifetime_bank[idx]);
     }
   }
 
   // Copy sorted bank into the fission bank
   std::copy(sorted_bank, sorted_bank + simulation::fission_bank.size(),
     simulation::fission_bank.data());
   if (settings::ifp_on) {
-    copy_ifp_data_to_fission_banks(
-      sorted_ifp_delayed_group_bank.data(), sorted_ifp_lifetime_bank.data());
+    copy_ifp_data_to_fission_banks(sorted_ifp_delayed_group_bank.data(),
+      sorted_ifp_ancestor_nuclide_bank.data(), sorted_ifp_lifetime_bank.data());
   }
 }