From 7d3ce6171726ed2103b300a011ff94ec0e802222 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Thu, 3 Nov 2016 14:58:26 -0500
Subject: [PATCH 01/68] Ability to generate incident photon library with
 photoatomic, atomic relaxation, and Compton profile data.

---
 docs/source/pythonapi/data.rst  |   3 +
 openmc/data/__init__.py         |   1 +
 openmc/data/compton_profiles.h5 | Bin 0 -> 598888 bytes
 openmc/data/endf.py             |  41 +-
 openmc/data/neutron.py          |  26 +-
 openmc/data/photon.py           | 642 ++++++++++++++++++++++++++++++++
 openmc/data/reaction.py         |   2 +-
 scripts/openmc-make-compton     | 104 ++++++
 setup.py                        |   8 +
 9 files changed, 806 insertions(+), 21 deletions(-)
 create mode 100644 openmc/data/compton_profiles.h5
 create mode 100644 openmc/data/photon.py
 create mode 100755 scripts/openmc-make-compton

diff --git a/docs/source/pythonapi/data.rst b/docs/source/pythonapi/data.rst
index 7f75ddaaa..1c62db487 100644
--- a/docs/source/pythonapi/data.rst
+++ b/docs/source/pythonapi/data.rst
@@ -19,6 +19,9 @@ Core Classes
     openmc.data.CoherentElastic
     openmc.data.FissionEnergyRelease
     openmc.data.DataLibrary
+    openmc.data.IncidentPhoton
+    openmc.data.PhotonReaction
+    openmc.data.AtomicRelaxation
     openmc.data.Decay
     openmc.data.FissionProductYields
     openmc.data.WindowedMultipole
diff --git a/openmc/data/__init__.py b/openmc/data/__init__.py
index 7158e9fe3..6dd6a9218 100644
--- a/openmc/data/__init__.py
+++ b/openmc/data/__init__.py
@@ -9,6 +9,7 @@ WMP_VERSION = 'v0.2'
 
 from .data import *
 from .neutron import *
+from .photon import *
 from .decay import *
 from .reaction import *
 from .ace import *
diff --git a/openmc/data/compton_profiles.h5 b/openmc/data/compton_profiles.h5
new file mode 100644
index 0000000000000000000000000000000000000000..e4fa2e56df4196ba54127401a6a94527e55c635b
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HcmV?d00001

diff --git a/openmc/data/endf.py b/openmc/data/endf.py
index 0fa75ded8..37dd435e0 100644
--- a/openmc/data/endf.py
+++ b/openmc/data/endf.py
@@ -23,10 +23,30 @@ from .function import Tabulated1D, INTERPOLATION_SCHEME
 from openmc.stats.univariate import Uniform, Tabular, Legendre
 
 
-LIBRARIES = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
-             4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
-             31: 'INDL/V', 32: 'INDL/A', 33: 'FENDL', 34: 'IRDF',
-             35: 'BROND', 36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
+_LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
+            4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
+            31: 'INDL/V', 32: 'INDL/A', 33: 'FENDL', 34: 'IRDF',
+            35: 'BROND', 36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
+
+_SUBLIBRARY = {
+    0: 'Photo-nuclear data',
+    1: 'Photo-induced fission product yields',
+    3: 'Photo-atomic data',
+    4: 'Radioactive decay data',
+    5: 'Spontaneous fission product yields',
+    6: 'Atomic relaxation data',
+    10: 'Incident-neutron data',
+    11: 'Neutron-induced fission product yields',
+    12: 'Thermal neutron scattering data',
+    19: 'Neutron standards',
+    113: 'Electro-atomic data',
+    10010: 'Incident-proton data',
+    10011: 'Proton-induced fission product yields',
+    10020: 'Incident-deuteron data',
+    10030: 'Incident-triton data',
+    20030: 'Incident-helion (3He) data',
+    20040: 'Incident-alpha data'
+}
 
 SUM_RULES = {1: [2, 3],
              3: [4, 5, 11, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30, 32, 33, 34, 35,
@@ -348,6 +368,14 @@ class Evaluation(object):
 
         self._read_header()
 
+    def __repr__(self):
+        if 'zsymam' in self.target:
+            name = self.target['zsymam'].replace(' ', '')
+        else:
+            name = 'Unknown'
+        return '<{} for {} {}>'.format(self.info['sublibrary'], name,
+                                       self.info['library'])
+
     def _read_header(self):
         file_obj = io.StringIO(self.section[1, 451])
 
@@ -360,8 +388,7 @@ class Evaluation(object):
         self._LRP = items[2]
         self.target['fissionable'] = (items[3] == 1)
         try:
-            global LIBRARIES
-            library = LIBRARIES[items[4]]
+            library = _LIBRARY[items[4]]
         except KeyError:
             library = 'Unknown'
         self.info['modification'] = items[5]
@@ -384,7 +411,7 @@ class Evaluation(object):
         self.projectile['mass'] = items[0]
         self.info['energy_max'] = items[1]
         library_release = items[2]
-        self.info['sublibrary'] = items[4]
+        self.info['sublibrary'] = _SUBLIBRARY[items[4]]
         library_version = items[5]
         self.info['library'] = (library, library_version, library_release)
 
diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py
index 1d3a0176d..95f919369 100644
--- a/openmc/data/neutron.py
+++ b/openmc/data/neutron.py
@@ -104,20 +104,23 @@ def _get_metadata(zaid, metastable_scheme='nndc'):
 class IncidentNeutron(EqualityMixin):
     """Continuous-energy neutron interaction data.
 
-    Instances of this class are not normally instantiated by the user but rather
-    created using the factory methods :meth:`IncidentNeutron.from_hdf5` and
-    :meth:`IncidentNeutron.from_ace`.
+    This class stores data derived from an ENDF-6 format neutron interaction
+    sublibrary. Instances of this class are not normally instantiated by the
+    user but rather created using the factory methods
+    :meth:`IncidentNeutron.from_hdf5`, :meth:`IncidentNeutron.from_ace`, and
+    :math:`IncidentNeutron.from_endf`.
 
     Parameters
     ----------
     name : str
         Name of the nuclide using the GND naming convention
     atomic_number : int
-        Number of protons in the nucleus
+        Number of protons in the target nucleus
     mass_number : int
-        Number of nucleons in the nucleus
+        Number of nucleons in the target nucleus
     metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
+        Metastable state of the target nucleus. A value of zero indicates ground
+        state.
     atomic_weight_ratio : float
         Atomic mass ratio of the target nuclide.
     kTs : Iterable of float
@@ -127,22 +130,19 @@ class IncidentNeutron(EqualityMixin):
     Attributes
     ----------
     atomic_number : int
-        Number of protons in the nucleus
+        Number of protons in the target nucleus
     atomic_symbol : str
         Atomic symbol of the nuclide, e.g., 'Zr'
     atomic_weight_ratio : float
         Atomic weight ratio of the target nuclide.
-    energy : dict of numpy.ndarray
-        The energy values (eV) at which reaction cross-sections are tabulated.
-        They keys of the dict are the temperature string ('294K') for each
-        set of energies
     fission_energy : None or openmc.data.FissionEnergyRelease
         The energy released by fission, tabulated by component (e.g. prompt
         neutrons or beta particles) and dependent on incident neutron energy
     mass_number : int
-        Number of nucleons in the nucleus
+        Number of nucleons in the target nucleus
     metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
+        Metastable state of the target nucleus. A value of zero indicates ground
+        state.
     name : str
         Name of the nuclide using the GND naming convention
     reactions : collections.OrderedDict
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
new file mode 100644
index 000000000..e87a8792b
--- /dev/null
+++ b/openmc/data/photon.py
@@ -0,0 +1,642 @@
+from collections import OrderedDict, Mapping, Callable
+from copy import deepcopy
+from io import StringIO
+from numbers import Integral, Real
+import os
+
+import h5py
+import numpy as np
+import pandas as pd
+
+from openmc.mixin import EqualityMixin
+import openmc.checkvalue as cv
+from . import HDF5_VERSION
+from .data import ATOMIC_SYMBOL
+from .endf import Evaluation, get_head_record, get_tab1_record, get_list_record
+from .function import Tabulated1D
+
+
+_SUBSHELLS = ['K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5',
+              'N1', 'N2', 'N3', 'N4', 'N5', 'N6', 'N7', 'O1', 'O2',
+              'O3', 'O4', 'O5', 'O6', 'O7', 'O8', 'O9', 'P1', 'P2',
+              'P3', 'P4', 'P5', 'P6', 'P7', 'P8', 'P9', 'P10', 'P11',
+              'Q1', 'Q2', 'Q3']
+
+_REACTION_NAME = {
+    501: 'Total photon interaction',
+    502: 'Photon coherent scattering',
+    504: 'Photon incoherent scattering',
+    515: 'Pair production, electron field',
+    516: 'Total pair production',
+    517: 'Pair production, nuclear field',
+    522: 'Photoelectric absorption',
+    526: 'Electro-atomic scattering',
+    527: 'Electro-atomic bremsstrahlung',
+    528: 'Electro-atomic excitation',
+    534: 'K (1s1/2) subshell photoelectric',
+    535: 'L1 (2s1/2) subshell photoelectric',
+    536: 'L2 (2p1/2) subshell photoelectric',
+    537: 'L3 (2p3/2) subshell photoelectric',
+    538: 'M1 (3s1/2) subshell photoelectric',
+    539: 'M2 (3p1/2) subshell photoelectric',
+    540: 'M3 (3p3/2) subshell photoelectric',
+    541: 'M4 (3d3/2) subshell photoelectric',
+    542: 'M5 (3d5/2) subshell photoelectric',
+    543: 'N1 (4s1/2) subshell photoelectric',
+    544: 'N2 (4p1/2) subshell photoelectric',
+    545: 'N3 (4p3/2) subshell photoelectric',
+    546: 'N4 (4d3/2) subshell photoelectric',
+    547: 'N5 (4d5/2) subshell photoelectric',
+    548: 'N6 (4f5/2) subshell photoelectric',
+    549: 'N7 (4f7/2) subshell photoelectric',
+    550: 'O1 (5s1/2) subshell photoelectric',
+    551: 'O2 (5p1/2) subshell photoelectric',
+    552: 'O3 (5p3/2) subshell photoelectric',
+    553: 'O4 (5d3/2) subshell photoelectric',
+    554: 'O5 (5d5/2) subshell photoelectric',
+    555: 'O6 (5f5/2) subshell photoelectric',
+    556: 'O7 (5f7/2) subshell photoelectric',
+    557: 'O8 (5g7/2) subshell photoelectric',
+    558: 'O9 (5g9/2) subshell photoelectric',
+    559: 'P1 (6s1/2) subshell photoelectric',
+    560: 'P2 (6p1/2) subshell photoelectric',
+    561: 'P3 (6p3/2) subshell photoelectric',
+    562: 'P4 (6d3/2) subshell photoelectric',
+    563: 'P5 (6d5/2) subshell photoelectric',
+    564: 'P6 (6f5/2) subshell photoelectric',
+    565: 'P7 (6f7/2) subshell photoelectric',
+    566: 'P8 (6g7/2) subshell photoelectric',
+    567: 'P9 (6g9/2) subshell photoelectric',
+    568: 'P10 (6h9/2) subshell photoelectric',
+    569: 'P11 (6h11/2) subshell photoelectric',
+    570: 'Q1 (7s1/2) subshell photoelectric',
+    571: 'Q2 (7p1/2) subshell photoelectric',
+    572: 'Q3 (7p3/2) subshell photoelectric'
+}
+
+# Compton profiles are read from a pre-generated HDF5 file when they are first
+# needed. The dictionary stores an array of electron momentum values (at which
+# the profiles are tabulated) with the key 'pz' and the profile for each element
+# is a 2D array with shape (n_shells, n_momentum_values) stored on the key Z
+_COMPTON_PROFILES = {}
+
+
+class AtomicRelaxation(EqualityMixin):
+    """Atomic relaxation data.
+
+    This class stores the binding energy, number of electrons, and electron
+    transitions possible from ioniziation for each subshell with an atom. All of
+    the data originates from an ENDF-6 atomic relaxation sub-library
+    (NSUB=6). Instances of this class are not normally instantiated directly but
+    rather created using the factory method :math:`AtomicRelaxation.from_endf`.
+
+    Parameters
+    ----------
+    binding_energy : dict
+        Dictionary indicating the binding energy in eV (values) for given
+        subshells (keys). The subshells should be given as strings, e.g., 'K',
+        'L1', 'L2', etc.
+    num_electrons : dict
+        Dictionary indicating the number of electrons in a subshell when neutral
+        (values) for given subshells (keys). The subshells should be given as
+        strings, e.g., 'K', 'L1', 'L2', etc.
+    transitions : pandas.DataFrame
+        Dictionary indicating allowed transitions and their probabilities
+        (values) for given subshells (keys). The subshells should be given as
+        strings, e.g., 'K', 'L1', 'L2', etc. The transitions are represented as
+        a DataFrame with columns indicating the secondary and tertiary subshell,
+        the energy of the transition in eV, and the fractional probability of
+        the transition.
+
+    Attributes
+    ----------
+    binding_energy : dict
+        Dictionary indicating the binding energy in eV (values) for given
+        subshells (keys). The subshells should be given as strings, e.g., 'K',
+        'L1', 'L2', etc.
+    num_electrons : dict
+        Dictionary indicating the number of electrons in a subshell when neutral
+        (values) for given subshells (keys). The subshells should be given as
+        strings, e.g., 'K', 'L1', 'L2', etc.
+    transitions : pandas.DataFrame
+        Dictionary indicating allowed transitions and their probabilities
+        (values) for given subshells (keys). The subshells should be given as
+        strings, e.g., 'K', 'L1', 'L2', etc. The transitions are represented as
+        a DataFrame with columns indicating the secondary and tertiary subshell,
+        the energy of the transition in eV, and the fractional probability of
+        the transition.
+
+    See Also
+    --------
+    IncidentPhoton
+
+    """
+    def __init__(self, binding_energy, num_electrons, transitions):
+        self.binding_energy = binding_energy
+        self.num_electrons = num_electrons
+        self.transitions = transitions
+        self.compton_profile = OrderedDict()
+
+    @property
+    def binding_energy(self):
+        return self._binding_energy
+
+    @property
+    def num_electrons(self):
+        return self._num_electrons
+
+    @property
+    def subshells(self):
+        return list(sorted(self.binding_energy.keys()))
+
+    @property
+    def transitions(self):
+        return self._transitions
+
+    @binding_energy.setter
+    def binding_energy(self, binding_energy):
+        cv.check_type('binding energies', binding_energy, Mapping)
+        for subshell, energy in binding_energy.items():
+            cv.check_value('subshell', subshell, _SUBSHELLS)
+            cv.check_type('binding energy', energy, Real)
+            cv.check_greater_than('binding energy', energy, 0.0, True)
+        self._binding_energy = binding_energy
+
+    @num_electrons.setter
+    def num_electrons(self, num_electrons):
+        cv.check_type('number of electrons', num_electrons, Mapping)
+        for subshell, num in num_electrons.items():
+            cv.check_value('subshell', subshell, _SUBSHELLS)
+            cv.check_type('number of electrons', num, Real)
+            cv.check_greater_than('number of electrons', num, 0.0, True)
+        self._num_electrons = num_electrons
+
+    @transitions.setter
+    def transitions(self, transitions):
+        cv.check_type('transitions', transitions, Mapping)
+        for subshell, df in transitions.items():
+            cv.check_value('subshell', subshell, _SUBSHELLS)
+            cv.check_type('transitions', df, pd.DataFrame)
+        self._transitions = transitions
+
+    @classmethod
+    def from_endf(cls, ev_or_filename):
+        """Generate atomic relaxation data from an ENDF evaluation
+
+        Parameters
+        ----------
+        ev_or_filename : str or openmc.data.endf.Evaluation
+            ENDF atomic relaxation evaluation to read from. If given as a
+            string, it is assumed to be the filename for the ENDF file.
+
+        Returns
+        -------
+        openmc.data.AtomicRelaxation
+            Atomic relaxation data
+
+        """
+        if isinstance(ev_or_filename, Evaluation):
+            ev = ev_or_filename
+        else:
+            ev = Evaluation(ev_or_filename)
+
+        # Atomic relaxation data is always MF=28, MT=533
+        if (28, 533) not in ev.section:
+            raise IOError('{} does not appear to be an atomic relaxation '
+                          'sublibrary.'.format(ev))
+
+        # Determine number of subshells
+        file_obj = StringIO(ev.section[28, 533])
+        params = get_head_record(file_obj)
+        n_subshells = params[4]
+
+        # Helper function to map designator to subshell string or None
+        def subshell(i):
+            if i == 0:
+                return None
+            else:
+                return _SUBSHELLS[i - 1]
+
+        # Create data dictionaries
+        binding_energy = {}
+        num_electrons = {}
+        transitions = {}
+        columns = ['secondary', 'tertiary', 'energy (eV)', 'probability']
+
+        # Read data for each subshell
+        for i in range(n_subshells):
+            params, list_items = get_list_record(file_obj)
+            subi = subshell(int(params[0]))
+            n_transitions = int(params[5])
+            binding_energy[subi] = list_items[0]
+            num_electrons[subi] = list_items[1]
+
+            if n_transitions > 0:
+                # Read transition data
+                records = []
+                for j in range(n_transitions):
+                    subj = subshell(int(list_items[6*(j+1)]))
+                    subk = subshell(int(list_items[6*(j+1) + 1]))
+                    etr = list_items[6*(j+1) + 2]
+                    ftr = list_items[6*(j+1) + 3]
+                    records.append((subj, subk, etr, ftr))
+
+                # Create dataframe for transitions
+                transitions[subi] = pd.DataFrame.from_records(
+                    records, columns=columns)
+
+        # Return instance of class
+        data = cls(binding_energy, num_electrons, transitions)
+
+        return data
+
+    def to_hdf5(self, group):
+        raise NotImplementedError
+
+
+class IncidentPhoton(EqualityMixin):
+    """Photon interaction data.
+
+    This class stores photo-atomic, photo-nuclear, atomic relaxation, and
+    Compton profile data assembled from different sources. To create an
+    instance, the factory method :meth:`IncidentPhoton.from_endf` can be
+    used. To add atomic relaxation or Compton profile data, set the
+    :attr:`IncidentPhoton.atomic_relaxation` and
+    :attr:`IncidentPhoton.compton_profiles` attributes directly.
+
+    Parameters
+    ----------
+    atomic_number : int
+        Number of protons in the target nucleus
+
+    Attributes
+    ----------
+    atomic_number : int
+        Number of protons in the target nucleus
+    atomic_relaxation : openmc.data.AtomicRelaxation or None
+        Atomic relaxation data
+    compton_profiles : dict
+        Dictionary of Compton profile data with keys 'num_electrons' (number of
+        electrons in each subshell), 'binding_energy' (ionization potential of
+        each subshell), and 'J' (Hartree-Fock Compton profile as a function of
+        the projection of the electron momentum on the scattering vector,
+        :math:`p_z` for each subshell). Note that subshell occupancies may not
+        match the atomic relaxation data.
+    reactions : collections.OrderedDict
+        Contains the cross sections for each photon reaction. The keys are MT
+        values and the values are instances of :class:`PhotonReaction`.
+    summed_reactions : collections.OrderedDict
+        Contains summed cross sections. The keys are MT values and the values
+        are instances of :class:`PhotonReaction`.
+
+    """
+
+    def __init__(self, atomic_number):
+        self.atomic_number = atomic_number
+        self._atomic_relaxation = None
+        self.reactions = OrderedDict()
+        self.summed_reactions = OrderedDict()
+        self.compton_profiles = {}
+
+    def __contains__(self, mt):
+        return mt in self.reactions or mt in self.summed_reactions
+
+    def __getitem__(self, mt):
+        if mt in self.reactions:
+            return self.reactions[mt]
+        elif mt in self.summed_reactions:
+            return self.summed_reactions[mt]
+        else:
+            raise KeyError('No reaction with MT={}.'.format(mt))
+
+    def __repr__(self):
+        return "<IncidentPhoton: {}>".format(self.name)
+
+    def __iter__(self):
+        return iter(self.reactions.values())
+
+    @property
+    def atomic_number(self):
+        return self._atomic_number
+
+    @property
+    def atomic_relaxation(self):
+        return self._atomic_relaxation
+
+    @property
+    def name(self):
+        return ATOMIC_SYMBOL[self.atomic_number]
+
+    @atomic_number.setter
+    def atomic_number(self, atomic_number):
+        cv.check_type('atomic number', atomic_number, Integral)
+        cv.check_greater_than('atomic number', atomic_number, 0, True)
+        self._atomic_number = atomic_number
+
+    @atomic_relaxation.setter
+    def atomic_relaxation(self, atomic_relaxation):
+        cv.check_type('atomic relaxation data', atomic_relaxation,
+                      AtomicRelaxation)
+        self._atomic_relaxation = atomic_relaxation
+
+    @classmethod
+    def from_endf(cls, photoatomic, relaxation=None):
+        """Generate incident photon data from an ENDF evaluation
+
+        Parameters
+        ----------
+        photoatomic : str or openmc.data.endf.Evaluation
+            ENDF photoatomic data evaluation to read from. If given as a string,
+            it is assumed to be the filename for the ENDF file.
+        relaxation : str or openmc.data.endf.Evaluation, optional
+            ENDF atomic relaxation data evaluation to read from. If given as a
+            string, it is assumed to be the filename for the ENDF file.
+
+        Returns
+        -------
+        openmc.data.IncidentPhoton
+            Photon interaction data
+
+        """
+        if isinstance(photoatomic, Evaluation):
+            ev = photoatomic
+        else:
+            ev = Evaluation(photoatomic)
+
+        Z = ev.target['atomic_number']
+        data = cls(Z)
+
+        # Read each reaction
+        for mf, mt, nc, mod in ev.reaction_list:
+            if mf == 23:
+                data.reactions[mt] = PhotonReaction.from_endf(ev, mt)
+
+        # Add atomic relaxation data if it hasn't been added already
+        if relaxation is not None:
+            data.atomic_relaxation = AtomicRelaxation.from_endf(relaxation)
+
+        # If Compton profile data hasn't been loaded, do so
+        if not _COMPTON_PROFILES:
+            filename = os.path.join(os.path.dirname(__file__), 'compton_profiles.h5')
+            with h5py.File(filename, 'r') as f:
+                _COMPTON_PROFILES['pz'] = f['pz'].value
+                for i in range(1, 101):
+                    group = f['{:03}'.format(i)]
+                    num_electrons = group['num_electrons'].value
+                    binding_energy = group['binding_energy'].value
+                    J = group['J'].value
+                    _COMPTON_PROFILES[i] = {'num_electrons': num_electrons,
+                                            'binding_energy': binding_energy,
+                                            'J': J}
+
+        # Add Compton profile data
+        pz = _COMPTON_PROFILES['pz']
+        profile = _COMPTON_PROFILES[Z]
+        data.compton_profiles['num_electrons'] = profile['num_electrons']
+        data.compton_profiles['binding_energy'] = profile['binding_energy']
+        data.compton_profiles['J'] = [Tabulated1D(pz, J_k) for J_k in profile['J']]
+
+        return data
+
+    def export_to_hdf5(self, path, mode='a'):
+        """Export incident photon data to an HDF5 file.
+
+        Parameters
+        ----------
+        path : str
+            Path to write HDF5 file to
+        mode : {'r', r+', 'w', 'x', 'a'}
+            Mode that is used to open the HDF5 file. This is the second argument
+            to the :class:`h5py.File` constructor.
+
+        """
+        # Open file and write version
+        f = h5py.File(path, mode, libver='latest')
+        if 'version' not in f.attrs:
+            f.attrs['version'] = np.array(HDF5_VERSION)
+
+        group = f.create_group(self.name)
+        group.attrs['Z'] = Z = self.atomic_number
+
+        # Determine union energy grid
+        union_grid = np.array([])
+        for rx in self:
+            union_grid = np.union1d(union_grid, rx.xs.x)
+        group.create_dataset('energy', data=union_grid)
+
+        # Write coherent scattering cross section
+        rx = self.reactions[502]
+        coh_group = group.create_group('coherent')
+        coh_group.create_dataset('xs', data=rx.xs(union_grid))
+        if rx.scattering_factor is not None:
+            # Create integrated form factor
+            ff = deepcopy(rx.scattering_factor)
+            ff.x *= ff.x
+            ff.y *= ff.y/Z**2
+            int_ff = Tabulated1D(ff.x, ff.integral())
+            int_ff.to_hdf5(coh_group, 'integrated_scattering_factor')
+        if rx.anomalous_real is not None:
+            rx.anomalous_real.to_hdf5(coh_group, 'anomalous_real')
+        if rx.anomalous_imag is not None:
+            rx.anomalous_imag.to_hdf5(coh_group, 'anomalous_imag')
+
+        # Write incoherent scattering cross section
+        rx = self[504]
+        incoh_group = group.create_group('incoherent')
+        incoh_group.create_dataset('xs', data=rx.xs(union_grid))
+        if rx.scattering_factor is not None:
+            rx.scattering_factor.to_hdf5(incoh_group, 'scattering_factor')
+
+        # Write pair production cross section
+        if 515 in self:
+            pair_group = group.create_group('pair_production')
+            pair_group.create_dataset('xs', data=self[515].xs(union_grid))
+
+        # Write triplet production cross section
+        if 517 in self:
+            triplet_group = group.create_group('triplet_production')
+            triplet_group.create_dataset('xs', data=self[517].xs(union_grid))
+
+        # Write photoelectric cross section
+        photoelec_group = group.create_group('photoelectric')
+        photoelec_group.create_dataset('xs', data=self[522].xs(union_grid))
+
+        # Write photoionization cross sections
+        shell_group = group.create_group('subshells')
+        designators = []
+        for mt, rx in self.reactions.items():
+            if mt >= 534 and mt <= 572:
+                # Get name of subshell
+                shell = _SUBSHELLS[mt - 534]
+                designators.append(shell)
+                sub_group = shell_group.create_group(shell)
+
+                if self.atomic_relaxation is not None:
+                    relax = self.atomic_relaxation
+                    # Write subshell binding energy and number of electrons
+                    sub_group.attrs['binding_energy'] = relax.binding_energy[shell]
+                    sub_group.attrs['num_electrons'] = relax.num_electrons[shell]
+
+                    # Write transition data with replacements
+                    if shell in relax.transitions:
+                        shell_values = _SUBSHELLS.copy()
+                        shell_values.insert(0, None)
+                        df = relax.transitions[shell].replace(
+                            shell_values, range(len(shell_values)))
+                        sub_group.create_dataset('transitions', data=df.as_matrix())
+
+                # Determine threshold
+                threshold = rx.xs.x[0]
+                idx = np.searchsorted(union_grid, threshold, side='right') - 1
+
+                # Interpolate cross section onto union grid and write
+                photoionization = rx.xs(union_grid[idx:])
+                sub_group.create_dataset('xs', data=photoionization)
+                assert len(union_grid) == len(photoionization) + idx
+                sub_group['xs'].attrs['threshold_idx'] = idx
+
+        shell_group.attrs['designators'] = np.array(designators, dtype='S')
+
+        # Write Compton profiles
+        if self.compton_profiles:
+            compton_group = group.create_group('compton_profiles')
+
+            profile = self.compton_profiles
+            compton_group.create_dataset('num_electrons',
+                                         data=profile['num_electrons'])
+            compton_group.create_dataset('binding_energy',
+                                         data=profile['binding_energy'])
+
+            # Get electron momentum values
+            compton_group.create_dataset('pz', data=profile['J'][0].x)
+
+            # Create/write 2D array of profiles
+            J = np.array([Jk.y for Jk in profile['J']])
+            compton_group.create_dataset('J', data=J)
+
+
+class PhotonReaction(EqualityMixin):
+    """Photon-induced reaction
+
+    Parameters
+    ----------
+    mt : int
+        The ENDF MT number for this reaction.
+
+    Attributes
+    ----------
+    anomalous_real : openmc.data.Tabulated1D
+        Real part of the anomalous scattering factor
+    anomlaous_imag : openmc.data.Tabulated1D
+        Imaginary part of the anomalous scatttering factor
+    mt : int
+        The ENDF MT number for this reaction.
+    scattering_factor : openmc.data.Tabulated1D
+        Coherent or incoherent form factor.
+    xs : Callable
+        Cross section as a function of incident photon energy
+
+    """
+
+    def __init__(self, mt):
+        self.mt = mt
+        self._xs = None
+        self._scattering_factor = None
+        self._anomalous_real = None
+        self._anomalous_imag = None
+
+    def __repr__(self):
+        if self.mt in _REACTION_NAME:
+            return "<Photon Reaction: MT={} {}>".format(
+                self.mt, _REACTION_NAME[self.mt])
+        else:
+            return "<Photon Reaction: MT={}>".format(self.mt)
+
+    @property
+    def anomalous_real(self):
+        return self._anomalous_real
+
+    @property
+    def anomalous_imag(self):
+        return self._anomalous_imag
+
+    @property
+    def scattering_factor(self):
+        return self._scattering_factor
+
+    @property
+    def xs(self):
+        return self._xs
+
+    @anomalous_real.setter
+    def anomalous_real(self, anomalous_real):
+        cv.check_type('real part of anomalous scattering factor',
+                      anomalous_real, Callable)
+        self._anomalous_real = anomalous_real
+
+    @anomalous_imag.setter
+    def anomalous_imag(self, anomalous_imag):
+        cv.check_type('imaginary part of anomalous scattering factor',
+                      anomalous_imag, Callable)
+        self._anomalous_imag = anomalous_imag
+
+    @scattering_factor.setter
+    def scattering_factor(self, scattering_factor):
+        cv.check_type('scattering factor', scattering_factor, Callable)
+        self._scattering_factor = scattering_factor
+
+    @xs.setter
+    def xs(self, xs):
+        cv.check_type('reaction cross section', xs, Callable)
+        self._xs = xs
+
+    @classmethod
+    def from_endf(self, ev, mt):
+        """Generate photon reaction from an ENDF evaluation
+
+        Parameters
+        ----------
+        ev : openmc.data.endf.Evaluation
+            ENDF photo-atomic interaction data evaluation
+        mt : int
+            The MT value of the reaction to get data for
+
+        Returns
+        -------
+        openmc.data.PhotonReaction
+            Photon reaction data
+
+        """
+        rx = PhotonReaction(mt)
+
+        # Read photon cross section
+        if (23, mt) in ev.section:
+            file_obj = StringIO(ev.section[23, mt])
+            get_head_record(file_obj)
+            params, rx.xs = get_tab1_record(file_obj)
+
+            # Set subshell binding energy and/or fluorescence yield
+            if mt >= 534 and mt <= 599:
+                rx.subshell_binding_energy = params[0]
+            if mt >= 534 and mt <= 572:
+                rx.fluorescence_yield = params[1]
+
+        # Read form factors / scattering functions
+        if (27, mt) in ev.section:
+            file_obj = StringIO(ev.section[27, mt])
+            get_head_record(file_obj)
+            params, rx.scattering_factor = get_tab1_record(file_obj)
+
+        # Check for anomalous scattering factor
+        if mt == 502:
+            if (27, 506) in ev.section:
+                file_obj = StringIO(ev.section[27, 506])
+                get_head_record(file_obj)
+                params, rx.anomalous_real = get_tab1_record(file_obj)
+
+            if (27, 505) in ev.section:
+                file_obj = StringIO(ev.section[27, 505])
+                get_head_record(file_obj)
+                params, rx.anomalous_imag = get_tab1_record(file_obj)
+
+        return rx
diff --git a/openmc/data/reaction.py b/openmc/data/reaction.py
index ac3a049ab..e3e1094e9 100644
--- a/openmc/data/reaction.py
+++ b/openmc/data/reaction.py
@@ -1095,7 +1095,7 @@ class Reaction(EqualityMixin):
         ev : openmc.data.endf.Evaluation
             ENDF evaluation
         mt : int
-            The MT value of the reaction to get angular distributions for
+            The MT value of the reaction to get data for
 
         Returns
         -------
diff --git a/scripts/openmc-make-compton b/scripts/openmc-make-compton
new file mode 100755
index 000000000..1f920f366
--- /dev/null
+++ b/scripts/openmc-make-compton
@@ -0,0 +1,104 @@
+#!/usr/bin/env python
+
+from __future__ import print_function, division
+import os
+import sys
+import tarfile
+
+from six.moves import input
+from six.moves.urllib.request import urlopen
+import numpy as np
+import h5py
+
+
+base_url = 'http://geant4.cern.ch/support/source/'
+filename = 'G4EMLOW.6.48.tar.gz'
+block_size = 16384
+
+# ==============================================================================
+# DOWNLOAD FILES FROM GEANT4 SITE
+
+# Establish connection to URL
+req = urlopen(base_url + filename)
+
+# Get file size from header
+if sys.version_info[0] < 3:
+    file_size = int(req.info().getheaders('Content-Length')[0])
+else:
+    file_size = req.length
+downloaded = 0
+
+# Check if file already downloaded
+download = True
+if os.path.exists(filename):
+    if os.path.getsize(filename) == file_size:
+        print('Already downloaded ' + filename)
+        download = False
+    else:
+        overwrite = input('Overwrite {}? ([y]/n) '.format(filename))
+        if overwrite.lower().startswith('n'):
+            download = False
+
+if download:
+    # Copy file to disk
+    print('Downloading {}... '.format(filename), end='')
+    with open(filename, 'wb') as fh:
+        while True:
+            chunk = req.read(block_size)
+            if not chunk: break
+            fh.write(chunk)
+            downloaded += len(chunk)
+            status = '{0:10}  [{1:3.2f}%]'.format(
+                downloaded, downloaded * 100. / file_size)
+            print(status + chr(8)*len(status), end='')
+        print('')
+
+# ==============================================================================
+# EXTRACT FILES FROM TGZ
+
+if not os.path.isdir('G4EMLOW6.48'):
+    with tarfile.open(filename, 'r') as tgz:
+        print('Extracting {0}...'.format(filename))
+        tgz.extractall()
+
+# ==============================================================================
+# GENERATE COMPTON PROFILE HDF5 FILE
+
+print('Generating compton_profiles.h5...')
+
+shell_file = os.path.join('G4EMLOW6.48', 'doppler', 'shell-doppler.dat')
+
+with open(shell_file, 'r') as shell:
+    with h5py.File('compton_profiles.h5', 'w') as f:
+        # Read/write electron momentum values
+        pz = np.loadtxt(os.path.join('G4EMLOW6.48', 'doppler', 'p-biggs.dat'))
+        f.create_dataset('pz', data=pz)
+
+        for Z in range(1, 101):
+            # Create group for this element
+            group = f.create_group('{:03}'.format(Z))
+
+            # Read data into one long array
+            path = os.path.join('G4EMLOW6.48', 'doppler', 'profile-{}.dat'.format(Z))
+            J = np.fromstring(open(path, 'r').read(), sep=' ')
+
+            # Determine number of electron shells and reshape
+            n_shells = J.size // 31
+            J.shape = (n_shells, 31)
+
+            # Write Compton profile for this Z
+            group.create_dataset('J', data=J)
+
+            # Determine binding energies and number of electrons for each shell
+            num_electrons = []
+            binding_energy = []
+            while True:
+                words = shell.readline().split()
+                if words[0] == '-1':
+                    break
+                num_electrons.append(float(words[0]))
+                binding_energy.append(float(words[1]))
+
+            # Write binding energies and number of electrons
+            group.create_dataset('num_electrons', data=num_electrons)
+            group.create_dataset('binding_energy', data=binding_energy)
diff --git a/setup.py b/setup.py
index 67bc73403..d0c6bd5b2 100755
--- a/setup.py
+++ b/setup.py
@@ -68,6 +68,14 @@ if have_setuptools:
             'validate': ['lxml']
         },
 
+        # Data files
+        'package_data': {
+            'openmc.data': [
+                'mass.mas12',
+                'fission_Q_data_endfb71.h5',
+                'compton_profiles.h5'
+            ]
+        },
     })
 
 # If Cython is present, add resonance reconstruction capability

From 645f076303e4f9ccaac7c1b0a714a0a1e3631580 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Tue, 27 Jun 2017 21:36:33 -0500
Subject: [PATCH 02/68] Add PhotonInteraction derived type and ability to read
 from HDF5

---
 CMakeLists.txt        |   1 +
 src/constants.F90     |  11 ++
 src/photon_header.F90 | 274 ++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 286 insertions(+)
 create mode 100644 src/photon_header.F90

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6dad4851c..367e1e523 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -341,6 +341,7 @@ set(LIBOPENMC_FORTRAN_SRC
   src/particle_header.F90
   src/particle_restart.F90
   src/particle_restart_write.F90
+  src/photon_header.F90
   src/physics_common.F90
   src/physics.F90
   src/physics_mg.F90
diff --git a/src/constants.F90 b/src/constants.F90
index 16c02d01b..88bf70b59 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -76,6 +76,9 @@ module constants
        MASS_NEUTRON     = 1.00866491588_8,   & ! mass of a neutron in amu
        MASS_NEUTRON_EV  = 939.5654133e6_8,   & ! mass of a neutron in eV/c^2
        MASS_PROTON      = 1.007276466879_8,  & ! mass of a proton in amu
+       MASS_ELECTRON    = 0.5109989461e6_8,  & ! electron mass energy equivalent in eV
+       FINE_STRUCTURE   = 137.035999139_8,   & ! inverse fine structure constant
+       PLANCK_C         = 1.2398419739062977e4_8,& ! Planck's constant times c in eV-Angstroms
        AMU              = 1.660539040e-27_8, & ! 1 amu in kg
        C_LIGHT          = 2.99792458e8_8,    & ! speed of light in m/s
        N_AVOGADRO       = 0.6022140857_8,    & ! Avogadro's number in 10^24/mol
@@ -89,6 +92,14 @@ module constants
        FOUR             = 4.0_8
   complex(8), parameter :: ONEI = (ZERO, ONE)
 
+  ! Electron subshell labels
+  character(3), parameter :: SUBSHELLS(39) = [ &
+       'K  ', 'L1 ', 'L2 ', 'L3 ', 'M1 ', 'M2 ', 'M3 ', 'M4 ', 'M5 ', &
+       'N1 ', 'N2 ', 'N3 ', 'N4 ', 'N5 ', 'N6 ', 'N7 ', 'O1 ', 'O2 ', &
+       'O3 ', 'O4 ', 'O5 ', 'O6 ', 'O7 ', 'O8 ', 'O9 ', 'P1 ', 'P2 ', &
+       'P3 ', 'P4 ', 'P5 ', 'P6 ', 'P7 ', 'P8 ', 'P9 ', 'P10', 'P11', &
+       'Q1 ', 'Q2 ', 'Q3 ']
+
   ! ============================================================================
   ! GEOMETRY-RELATED CONSTANTS
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
new file mode 100644
index 000000000..30f1b7cfe
--- /dev/null
+++ b/src/photon_header.F90
@@ -0,0 +1,274 @@
+module photon_header
+
+  use hdf5, only: HID_T, HSIZE_T
+
+  use constants,   only: ZERO, HALF, SUBSHELLS
+  use dict_header, only: DictIntInt
+  use endf_header, only: Tabulated1D
+  use hdf5_interface
+
+  real(8), allocatable :: compton_profile_pz(:)
+
+  type ElectronSubshell
+    character(3) :: label
+    integer :: threshold
+    real(8) :: n_electrons
+    real(8) :: binding_energy
+    real(8), allocatable :: cross_section(:)
+
+    ! Transition data
+    integer :: n_transitions
+    integer, allocatable :: transition_subshells(:,:)
+    real(8), allocatable :: transition_energy(:)
+    real(8), allocatable :: transition_probability(:)
+  end type ElectronSubshell
+
+  type PhotonInteraction
+    integer :: Z  ! atomic number
+
+    ! Microscopic cross sections
+    real(8), allocatable :: energy(:)
+    real(8), allocatable :: coherent(:)
+    real(8), allocatable :: incoherent(:)
+    real(8), allocatable :: photoelectric_total(:)
+    real(8), allocatable :: pair_production_total(:)
+    real(8), allocatable :: pair_production_electron(:)
+    real(8), allocatable :: pair_production_nuclear(:)
+
+    ! Form factors
+    type(Tabulated1D) :: incoherent_form_factor
+    type(Tabulated1D) :: coherent_int_form_factor
+    type(Tabulated1D) :: coherent_anomalous_real
+    type(Tabulated1D) :: coherent_anomalous_imag
+
+    ! Photoionization and atomic relaxation data
+    type(DictIntInt) :: shell_dict ! Given a shell designator, e.g. 3, this
+                                   ! dictionary gives an index in shells(:)
+    type(ElectronSubshell), allocatable :: shells(:)
+
+    ! Compton profile data
+    real(8), allocatable :: profile_pdf(:,:)
+    real(8), allocatable :: profile_cdf(:,:)
+    real(8), allocatable :: binding_energy(:)
+    real(8), allocatable :: electron_pdf(:)
+
+  contains
+    procedure :: from_hdf5 => photon_from_hdf5
+  end type PhotonInteraction
+
+contains
+
+  subroutine photon_from_hdf5(this, group_id)
+    class(PhotonInteraction), intent(inout) :: this
+    integer(HID_T), intent(in) :: group_id
+
+    integer          :: i, j
+    integer(HID_T)   :: rgroup, tgroup
+    integer(HID_T)   :: dset_id
+    integer(HSIZE_T) :: dims(1), dims2(2)
+    integer          :: n_energy
+    integer          :: n_shell
+    integer          :: n_profile
+    integer          :: n_transition
+    ! integer, allocatable :: designators(:)
+    character(3), allocatable :: designators(:)
+    real(8)          :: c
+    real(8), allocatable :: matrix(:,:)
+
+    ! Get atomic number
+    call read_attribute(this % Z, group_id, 'Z')
+
+    ! Determine number of energies and read energy grid
+    dset_id = open_dataset(group_id, 'energy')
+    call get_shape(dset_id, dims)
+    n_energy = int(dims(1), 4)
+    allocate(this % energy(dims(1)))
+    call read_dataset(this % energy, dset_id)
+    call close_dataset(dset_id)
+
+    ! Allocate arrays
+    allocate(this % coherent(n_energy))
+    allocate(this % incoherent(n_energy))
+    allocate(this % pair_production_total(n_energy))
+    allocate(this % pair_production_nuclear(n_energy))
+    allocate(this % pair_production_electron(n_energy))
+    allocate(this % photoelectric_total(n_energy))
+
+    ! Read coherent scattering
+    rgroup = open_group(group_id, 'coherent')
+    call read_dataset(this % coherent, rgroup, 'xs')
+
+    dset_id = open_dataset(rgroup, 'integrated_scattering_factor')
+    call this % coherent_int_form_factor % from_hdf5(dset_id)
+    call close_dataset(dset_id)
+
+    dset_id = open_dataset(rgroup, 'anomalous_real')
+    call this % coherent_anomalous_real % from_hdf5(dset_id)
+    call close_dataset(dset_id)
+
+    dset_id = open_dataset(rgroup, 'anomalous_imag')
+    call this % coherent_anomalous_imag % from_hdf5(dset_id)
+    call close_dataset(dset_id)
+    call close_group(rgroup)
+
+    ! Read incoherent scattering
+    rgroup = open_group(group_id, 'incoherent')
+    call read_dataset(this % incoherent, rgroup, 'xs')
+    dset_id = open_dataset(rgroup, 'scattering_factor')
+    call this % incoherent_form_factor % from_hdf5(dset_id)
+    call close_dataset(dset_id)
+    call close_group(rgroup)
+
+    ! Read pair production
+    rgroup = open_group(group_id, 'pair_production')
+    call read_dataset(this % pair_production_nuclear, rgroup, 'xs')
+    call close_group(rgroup)
+
+    ! Read pair production
+    rgroup = open_group(group_id, 'triplet_production')
+    call read_dataset(this % pair_production_electron, rgroup, 'xs')
+    call close_group(rgroup)
+
+    ! Read photoelectric
+    rgroup = open_group(group_id, 'photoelectric')
+    call read_dataset(this % photoelectric_total, rgroup, 'xs')
+    call close_group(rgroup)
+
+    ! Read subshell photoionization cross section and atomic relaxation data
+    rgroup = open_group(group_id, 'subshells')
+    call read_attribute(designators, rgroup, 'designators')
+    n_shell = size(designators)
+    allocate(this % shells(n_shell))
+    do i = 1, n_shell
+      ! Create mapping from designator to index
+      do j = 1, size(SUBSHELLS)
+        if (designators(i) == SUBSHELLS(j)) then
+          call this % shell_dict % add_key(j, i)
+          exit
+        end if
+      end do
+
+      ! Read binding energy and number of electrons
+      tgroup = open_group(rgroup, trim(designators(i)))
+      call read_attribute(this % shells(i) % binding_energy, tgroup, &
+           'binding_energy')
+      call read_attribute(this % shells(i) % n_electrons, tgroup, &
+           'num_electrons')
+
+      ! Read subshell cross section
+      dset_id = open_dataset(tgroup, 'xs')
+      call read_attribute(j, dset_id, 'threshold_idx')
+      this % shells(i) % threshold = j
+      allocate(this % shells(i) % cross_section(n_energy - j))
+      call read_dataset(this % shells(i) % cross_section, dset_id)
+      call close_dataset(dset_id)
+      where (this % shells(i) % cross_section > ZERO)
+        this % shells(i) % cross_section = log(this % shells(i) % cross_section)
+      elsewhere
+        this % shells(i) % cross_section = -500.0_8
+      end where
+
+      if (object_exists(tgroup, 'transitions')) then
+        dset_id = open_dataset(tgroup, 'transitions')
+        call get_shape(dset_id, dims2)
+        n_transition = int(dims2(2), 4)
+        this % shells(i) % n_transitions = n_transition
+        if (n_transition > 0) then
+          allocate(this % shells(i) % transition_subshells(2, n_transition))
+          allocate(this % shells(i) % transition_energy(n_transition))
+          allocate(this % shells(i) % transition_probability(n_transition))
+
+          allocate(matrix(dims2(1), dims2(2)))
+          call read_dataset(matrix, dset_id)
+
+          this % shells(i) % transition_subshells(:,:) = int(matrix(1:2, :), 4)
+          this % shells(i) % transition_energy(:) = matrix(3, :)
+          this % shells(i) % transition_probability(:) = matrix(4, :)
+          deallocate(matrix)
+        end if
+        call close_dataset(dset_id)
+      else
+        this % shells(i) % n_transitions = 0
+      end if
+      call close_group(tgroup)
+    end do
+    call close_group(rgroup)
+    deallocate(designators)
+
+    ! Determine number of electron shells
+    rgroup = open_group(group_id, 'compton_profiles')
+
+    ! Determine number of shells
+    dset_id = open_dataset(rgroup, 'num_electrons')
+    call get_shape(dset_id, dims)
+    n_shell = int(dims(1), 4)
+
+    ! Read electron shell PDF and binding energies
+    allocate(this % electron_pdf(n_shell), this % binding_energy(n_shell))
+    call read_dataset(this % electron_pdf, dset_id)
+    call close_dataset(dset_id)
+    call read_dataset(this % binding_energy, rgroup, 'binding_energy')
+    this % electron_pdf(:) = this % electron_pdf / sum(this % electron_pdf)
+
+    ! Read Compton profiles
+    dset_id = open_dataset(rgroup, 'J')
+    call get_shape(dset_id, dims2)
+    n_profile = int(dims2(1), 4)
+    allocate(this % profile_pdf(n_profile, n_shell))
+    call read_dataset(this % profile_pdf, dset_id)
+    call close_dataset(dset_id)
+
+    ! Get Compton profile momentum grid
+    if (.not. allocated(compton_profile_pz)) then
+      allocate(compton_profile_pz(n_profile))
+      call read_dataset(compton_profile_pz, rgroup, 'pz')
+    end if
+    call close_group(rgroup)
+
+    ! Create Compton profile CDF
+    allocate(this % profile_cdf(n_profile, n_shell))
+    do i = 1, n_shell
+      c = ZERO
+      this % profile_cdf(1,i) = ZERO
+      do j = 1, n_profile - 1
+        c = c + HALF*(compton_profile_pz(j+1) - compton_profile_pz(j)) * &
+             (this%profile_pdf(j,i) + this%profile_pdf(j+1,i))
+        this % profile_cdf(j+1,i) = c
+      end do
+    end do
+
+    ! Calculate total pair production
+    this % pair_production_total(:) = this % pair_production_nuclear + &
+         this % pair_production_electron
+
+    ! Take logarithm of energies and cross sections since they are log-log
+    ! interpolated
+    this % energy = log(this % energy)
+
+    where (this % coherent > ZERO)
+      this % coherent = log(this % coherent)
+    elsewhere
+      this % coherent = -500.0_8
+    end where
+
+    where (this % incoherent > ZERO)
+      this % incoherent = log(this % incoherent)
+    elsewhere
+      this % incoherent = -500.0_8
+    end where
+
+    where (this % photoelectric_total > ZERO)
+      this % photoelectric_total = log(this % photoelectric_total)
+    elsewhere
+      this % photoelectric_total = -500.0_8
+    end where
+
+    where (this % pair_production_total > ZERO)
+      this % pair_production_total = log(this % pair_production_total)
+    elsewhere
+      this % pair_production_total = -500.0_8
+    end where
+
+  end subroutine photon_from_hdf5
+
+end module photon_header

From 2622489b3bb5b10885fddad62ac12be1d8854c4f Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 28 Jun 2017 12:50:01 -0500
Subject: [PATCH 03/68] Read photon cross sections at XML-read time, support
 particle type in source

---
 openmc/data/library.py   | 17 +++++----
 openmc/data/neutron.py   |  1 +
 openmc/data/photon.py    |  1 +
 openmc/data/thermal.py   |  1 +
 openmc/source.py         | 18 +++++++++-
 src/global.F90           |  7 ++++
 src/input_xml.F90        | 76 +++++++++++++++++++++++++++++++++++++++-
 src/material_header.F90  |  1 +
 src/relaxng/settings.rnc |  1 +
 src/relaxng/settings.rng | 10 ++++++
 src/source_header.F90    |  1 +
 11 files changed, 125 insertions(+), 9 deletions(-)

diff --git a/openmc/data/library.py b/openmc/data/library.py
index c179f78f8..2f33743a6 100644
--- a/openmc/data/library.py
+++ b/openmc/data/library.py
@@ -48,14 +48,17 @@ class DataLibrary(EqualityMixin):
             Path to the file to be registered.
 
         """
-        h5file = h5py.File(filename, 'r')
+        with h5py.File(filename, 'r') as h5file:
 
-        materials = []
-        filetype = 'neutron'
-        for name in h5file:
-            if name.startswith('c_'):
-                filetype = 'thermal'
-            materials.append(name)
+            materials = []
+            if 'filetype' in h5file.attrs:
+                filetype = h5file.attrs['filetype'].decode().lstrip('data_')
+            else:
+                filetype = 'neutron'
+            for name in h5file:
+                if name.startswith('c_'):
+                    filetype = 'thermal'
+                materials.append(name)
 
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py
index 95f919369..0894dac1e 100644
--- a/openmc/data/neutron.py
+++ b/openmc/data/neutron.py
@@ -497,6 +497,7 @@ class IncidentNeutron(EqualityMixin):
 
         # Open file and write version
         f = h5py.File(path, mode, libver='latest')
+        f.attrs['filetype'] = np.string_('data_neutron')
         f.attrs['version'] = np.array(HDF5_VERSION)
 
         # Write basic data
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index e87a8792b..d725c8975 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -412,6 +412,7 @@ class IncidentPhoton(EqualityMixin):
         """
         # Open file and write version
         f = h5py.File(path, mode, libver='latest')
+        f.attrs['filetype'] = np.string_('data_photon')
         if 'version' not in f.attrs:
             f.attrs['version'] = np.array(HDF5_VERSION)
 
diff --git a/openmc/data/thermal.py b/openmc/data/thermal.py
index 6e7b0fe02..714c941f3 100644
--- a/openmc/data/thermal.py
+++ b/openmc/data/thermal.py
@@ -259,6 +259,7 @@ class ThermalScattering(EqualityMixin):
         """
         # Open file and write version
         f = h5py.File(path, mode, libver='latest')
+        f.attrs['filetype'] = np.string_('data_thermal')
         f.attrs['version'] = np.array(HDF5_VERSION)
 
         # Write basic data
diff --git a/openmc/source.py b/openmc/source.py
index 1aee43514..ca229638d 100644
--- a/openmc/source.py
+++ b/openmc/source.py
@@ -24,6 +24,8 @@ class Source(object):
         Source file from which sites should be sampled
     strength : Real
         Strength of the source
+    particle : {'neutron', 'photon'}
+        Source particle type
 
     Attributes
     ----------
@@ -37,10 +39,13 @@ class Source(object):
         Source file from which sites should be sampled
     strength : Real
         Strength of the source
+    particle : {'neutron', 'photon'}
+        Source particle type
 
     """
 
-    def __init__(self, space=None, angle=None, energy=None, filename=None, strength=1.0):
+    def __init__(self, space=None, angle=None, energy=None, filename=None,
+                 strength=1.0, particle='neutron'):
         self._space = None
         self._angle = None
         self._energy = None
@@ -55,6 +60,7 @@ class Source(object):
         if filename is not None:
             self.file = filename
         self.strength = strength
+        self.particle = particle
 
     @property
     def file(self):
@@ -76,6 +82,10 @@ class Source(object):
     def strength(self):
         return self._strength
 
+    @property
+    def particle(self):
+        return self._particle
+
     @file.setter
     def file(self, filename):
         cv.check_type('source file', filename, string_types)
@@ -102,6 +112,11 @@ class Source(object):
         cv.check_greater_than('source strength', strength, 0.0, True)
         self._strength = strength
 
+    @particle.setter
+    def particle(self, particle):
+        cv.check_value('source particle', particle, ['neutron', 'photon'])
+        self._particle = particle
+
     def to_xml_element(self):
         """Return XML representation of the source
 
@@ -113,6 +128,7 @@ class Source(object):
         """
         element = ET.Element("source")
         element.set("strength", str(self.strength))
+        element.set("particle", self.particle)
         if self.file is not None:
             element.set("file", self.file)
         if self.space is not None:
diff --git a/src/global.F90 b/src/global.F90
index 2690ed151..e42e04a8d 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -15,6 +15,7 @@ module global
   use mesh_header,      only: RegularMesh
   use mgxs_header,      only: Mgxs, MgxsContainer
   use nuclide_header
+  use photon_header,    only: PhotonInteraction
   use plot_header,      only: ObjectPlot
   use sab_header,       only: SAlphaBeta
   use set_header,       only: SetInt
@@ -74,6 +75,7 @@ module global
   ! CROSS SECTION RELATED VARIABLES NEEDED REGARDLESS OF CE OR MG
 
   integer :: n_nuclides_total ! Number of nuclide cross section tables
+  integer :: n_elements       ! Number of photon cross section tables
 
   ! Cross section caches
   type(NuclideMicroXS), allocatable :: micro_xs(:)  ! Cache for each nuclide
@@ -81,6 +83,7 @@ module global
 
   ! Dictionaries to look up cross sections and listings
   type(DictCharInt) :: nuclide_dict
+  type(DictCharInt) :: element_dict
   type(DictCharInt) :: library_dict
 
   ! Cross section libraries
@@ -91,6 +94,7 @@ module global
 
   ! Cross section arrays
   type(Nuclide), allocatable, target :: nuclides(:)    ! Nuclide cross-sections
+  type(PhotonInteraction), allocatable :: elements(:)  ! Photon cross sections
   type(SAlphaBeta), allocatable, target :: sab_tables(:)  ! S(a,b) tables
 
   integer :: n_sab_tables     ! Number of S(a,b) thermal scattering tables
@@ -115,6 +119,8 @@ module global
   integer :: n_log_bins  ! number of bins for logarithmic grid
   real(8) :: log_spacing ! spacing on logarithmic grid
 
+  logical :: photon_transport = .false.
+
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES
 
@@ -479,6 +485,7 @@ contains
       end do
       deallocate(nuclides)
     end if
+    if (allocated(elements)) deallocate(elements)
 
     if (allocated(res_scat_nuclides)) deallocate(res_scat_nuclides)
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 597b4f4c0..c0a91aecb 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -303,6 +303,7 @@ contains
     if (n == 0) then
       ! Default source is isotropic point source at origin with Watt spectrum
       allocate(external_source(1))
+      external_source % particle = NEUTRON
       external_source % strength = ONE
 
       allocate(SpatialPoint :: external_source(1) % space)
@@ -335,6 +336,22 @@ contains
         call get_node_value(node_source, "write_initial", write_initial_source)
       end if
 
+      ! Check for particle type
+      if (check_for_node(node_source, "particle")) then
+        call get_node_value(node_source, "particle", temp_str)
+        select case (to_lower(temp_str))
+        case ('neutron')
+          external_source(i) % particle = NEUTRON
+        case ('photon')
+          external_source(i) % particle = PHOTON
+          photon_transport = .true.
+        case default
+          call fatal_error('Unknown source particle type: ' // trim(temp_str))
+        end select
+      else
+        external_source(i) % particle = NEUTRON
+      end if
+
       ! Check for source strength
       if (check_for_node(node_source, "strength")) then
         call get_node_value(node_source, "strength", external_source(i)%strength)
@@ -2208,9 +2225,11 @@ contains
     integer :: n_sab          ! number of sab tables for a material
     integer :: i_library      ! index in libraries array
     integer :: index_nuclide  ! index in nuclides
+    integer :: index_element  ! index in elements
     integer :: index_sab      ! index in sab_tables
     logical :: file_exists    ! does materials.xml exist?
-    character(20)           :: name         ! name of nuclide, e.g. 92235.03c
+    character(20)           :: name         ! name of nuclide, e.g. U235
+    character(3)            :: element      ! name of element, e.g. Zr
     character(MAX_WORD_LEN) :: units        ! units on density
     character(MAX_LINE_LEN) :: filename     ! absolute path to materials.xml
     character(MAX_LINE_LEN) :: temp_str     ! temporary string when reading
@@ -2255,6 +2274,7 @@ contains
 
     ! Initialize count for number of nuclides/S(a,b) tables
     index_nuclide = 0
+    index_element = 0
     index_sab = 0
 
     do i = 1, n_materials
@@ -2481,6 +2501,7 @@ contains
       mat % n_nuclides = n
       allocate(mat % names(n))
       allocate(mat % nuclide(n))
+      allocate(mat % element(n))
       allocate(mat % atom_density(n))
       allocate(mat % p0(n))
 
@@ -2512,6 +2533,27 @@ contains
           mat % nuclide(j) = nuclide_dict % get_key(to_lower(name))
         end if
 
+        ! If the corresponding element hasn't been encountered yet and photon
+        ! transport will be used, we need to add its symbol to the element_dict
+        if (photon_transport) then
+          element = name(1:scan(name, '0123456789') - 1)
+
+          ! Make sure photon cross section data is available
+          if (.not. library_dict % has_key(to_lower(element))) then
+            call fatal_error("Could not find element " // trim(element) &
+                 // " in cross_sections data file!")
+          end if
+
+          if (.not. element_dict % has_key(element)) then
+            index_element = index_element + 1
+            mat % element(j) = index_element
+
+            call element_dict % add_key(element, index_element)
+          else
+            mat % element(j) = element_dict % get_key(element)
+          end if
+        end if
+
         ! Copy name and atom/weight percent
         mat % names(j) = name
         mat % atom_density(j) = densities % data(j)
@@ -2610,6 +2652,7 @@ contains
 
     ! Set total number of nuclides and S(a,b) tables
     n_nuclides_total = index_nuclide
+    n_elements       = index_element
     n_sab_tables     = index_sab
 
     ! Close materials XML file
@@ -4854,6 +4897,8 @@ contains
           libraries(i) % type = LIBRARY_NEUTRON
         case ('thermal')
           libraries(i) % type = LIBRARY_THERMAL
+        case ('photon')
+          libraries(i) % type = LIBRARY_PHOTON
         end select
       else
         call fatal_error("Missing library type")
@@ -5230,14 +5275,18 @@ contains
     integer :: i, j
     integer :: i_library
     integer :: i_nuclide
+    integer :: i_element
     integer :: i_sab
     integer(HID_T) :: file_id
     integer(HID_T) :: group_id
     logical :: mp_found     ! if windowed multipole libraries were found
     character(MAX_WORD_LEN) :: name
+    character(3) :: element
     type(SetChar) :: already_read
+    type(SetChar) :: element_already_read
 
     allocate(nuclides(n_nuclides_total))
+    allocate(elements(n_elements))
     allocate(sab_tables(n_sab_tables))
 
     ! Read cross sections
@@ -5279,6 +5328,31 @@ contains
           ! Add name and alias to dictionary
           call already_read % add(name)
 
+          ! Check if elemental data has been read, if needed
+          element = name(1:scan(name, '0123456789') - 1)
+          if (photon_transport) then
+            if (.not. element_already_read % contains(element)) then
+              ! Read photon interaction data from HDF5 photon library
+              i_library = library_dict % get_key(to_lower(element))
+              i_element = element_dict % get_key(element)
+              call write_message('Reading ' // trim(element) // ' from ' // &
+                   trim(libraries(i_library) % path), 6)
+
+              ! Open file and make sure version is sufficient
+              file_id = file_open(libraries(i_library) % path, 'r')
+              call check_data_version(file_id)
+
+              ! Read element data from HDF5
+              group_id = open_group(file_id, element)
+              call elements(i_element) % from_hdf5(group_id)
+              call close_group(group_id)
+              call file_close(file_id)
+
+              ! Add element to set
+              call element_already_read % add(element)
+            end if
+          end if
+
           ! Read multipole file into the appropriate entry on the nuclides array
           if (temperature_multipole) call read_multipole_data(i_nuclide)
         end if
diff --git a/src/material_header.F90 b/src/material_header.F90
index dc0373484..413296240 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -14,6 +14,7 @@ module material_header
     character(len=104)   :: name = ""       ! User-defined name
     integer              :: n_nuclides      ! number of nuclides
     integer, allocatable :: nuclide(:)      ! index in nuclides array
+    integer, allocatable :: element(:)      ! index in elements array
     real(8)              :: density         ! total atom density in atom/b-cm
     real(8), allocatable :: atom_density(:) ! nuclide atom density in atom/b-cm
     real(8)              :: density_gpcc    ! total density in g/cm^3
diff --git a/src/relaxng/settings.rnc b/src/relaxng/settings.rnc
index 23a0cfd4b..62caeed95 100644
--- a/src/relaxng/settings.rnc
+++ b/src/relaxng/settings.rnc
@@ -55,6 +55,7 @@ element settings {
   element source {
     grammar {
       start =
+        (element particle { xsd:string } | attribute particle { xsd:string })? &
         (element strength { xsd:double } | attribute strength { xsd:double })? &
         (element file { xsd:string } | attribute file { xsd:string })? &
         element space {
diff --git a/src/relaxng/settings.rng b/src/relaxng/settings.rng
index e75dc7c15..c478bc5f2 100644
--- a/src/relaxng/settings.rng
+++ b/src/relaxng/settings.rng
@@ -230,6 +230,16 @@
         <grammar>
           <start>
             <interleave>
+              <optional>
+                <choice>
+                  <element name="particle">
+                    <data type="string"/>
+                  </element>
+                  <attribute name="particle">
+                    <data type="string"/>
+                  </attribute>
+                </choice>
+              </optional>
               <optional>
                 <choice>
                   <element name="strength">
diff --git a/src/source_header.F90 b/src/source_header.F90
index eefc007a4..763d8a7e9 100644
--- a/src/source_header.F90
+++ b/src/source_header.F90
@@ -11,6 +11,7 @@ module source_header
 !===============================================================================
 
   type SourceDistribution
+    integer :: particle ! particle type
     real(8) :: strength ! source strength
     class(SpatialDistribution),    allocatable :: space  ! spatial distribution
     class(UnitSphereDistribution), allocatable :: angle  ! angle distribution

From 94dd50422ff3a4cc719ed776b312f2bf66beb694 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 28 Jun 2017 14:32:03 -0500
Subject: [PATCH 04/68] Initial implementation of photon physics

---
 CMakeLists.txt          |   1 +
 openmc/source.py        |   3 +-
 src/bank_header.F90     |   1 +
 src/cross_section.F90   | 155 ++++++++++++++++-
 src/global.F90          |   7 +-
 src/initialize.F90      |  18 +-
 src/nuclide_header.F90  |   8 +-
 src/particle_header.F90 |  13 +-
 src/photon_header.F90   |  16 ++
 src/photon_physics.F90  | 365 ++++++++++++++++++++++++++++++++++++++++
 src/physics.F90         | 163 +++++++++++++++++-
 src/simulation.F90      |   2 +
 src/source.F90          |   3 +
 13 files changed, 732 insertions(+), 23 deletions(-)
 create mode 100644 src/photon_physics.F90

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 367e1e523..de01e2e54 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -342,6 +342,7 @@ set(LIBOPENMC_FORTRAN_SRC
   src/particle_restart.F90
   src/particle_restart_write.F90
   src/photon_header.F90
+  src/photon_physics.F90
   src/physics_common.F90
   src/physics.F90
   src/physics_mg.F90
diff --git a/openmc/source.py b/openmc/source.py
index ca229638d..4695f8ae0 100644
--- a/openmc/source.py
+++ b/openmc/source.py
@@ -128,7 +128,8 @@ class Source(object):
         """
         element = ET.Element("source")
         element.set("strength", str(self.strength))
-        element.set("particle", self.particle)
+        if self.particle != 'neutron':
+            element.set("particle", self.particle)
         if self.file is not None:
             element.set("file", self.file)
         if self.space is not None:
diff --git a/src/bank_header.F90 b/src/bank_header.F90
index 97fb1f11f..5444d6b14 100644
--- a/src/bank_header.F90
+++ b/src/bank_header.F90
@@ -16,6 +16,7 @@ module bank_header
     real(C_DOUBLE) :: uvw(3)        ! diretional cosines
     real(C_DOUBLE) :: E             ! energy / energy group if in MG mode.
     integer(C_INT) :: delayed_group ! delayed group
+    integer(C_INT) :: particle      ! particle type (neutron, photon, etc.)
   end type Bank
 
 end module bank_header
diff --git a/src/cross_section.F90 b/src/cross_section.F90
index 28014f773..918b06ad8 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -20,11 +20,26 @@ module cross_section
 contains
 
 !===============================================================================
-! CALCULATE_XS determines the macroscopic cross sections for the material the
-! particle is currently traveling through.
+! CALCULATE_XS determines the macroscopic neutron and/or photon cross sections
+! for the material the particle is currently traveling through.
 !===============================================================================
 
   subroutine calculate_xs(p)
+    type(Particle), intent(inout) :: p
+
+    if (p % type == NEUTRON) then
+      call calculate_neutron_xs(p)
+    elseif (p % type == PHOTON) then
+      call calculate_photon_xs(p)
+    end if
+  end subroutine calculate_xs
+
+!===============================================================================
+! CALCULATE_NEUTRON_XS determines the macroscopic cross sections for the
+! material the particle is currently traveling through.
+!===============================================================================
+
+  subroutine calculate_neutron_xs(p)
 
     type(Particle), intent(inout) :: p
 
@@ -125,7 +140,7 @@ contains
       end do
     end associate
 
-  end subroutine calculate_xs
+  end subroutine calculate_neutron_xs
 
 !===============================================================================
 ! CALCULATE_NUCLIDE_XS determines microscopic cross sections for a nuclide of a
@@ -557,6 +572,140 @@ contains
 
   end subroutine calculate_urr_xs
 
+!===============================================================================
+! CALCULATE_PHOTON_XS determines the macroscopic photon cross sections for the
+! material the particle is currently traveling through.
+!===============================================================================
+
+  subroutine calculate_photon_xs(p)
+    type(Particle), intent(inout) :: p
+
+    integer :: i             ! loop index over nuclides
+    integer :: i_element     ! index into elements array
+    real(8) :: atom_density  ! atom density of a nuclide
+
+    ! Set all material macroscopic cross sections to zero
+    material_xs % total           = ZERO
+    material_xs % coherent        = ZERO
+    material_xs % incoherent      = ZERO
+    material_xs % photoelectric   = ZERO
+    material_xs % pair_production = ZERO
+
+    ! Exit subroutine if material is void
+    if (p % material == MATERIAL_VOID) return
+
+    associate (mat => materials(p % material))
+      ! Add contribution from each nuclide in material
+      do i = 1, mat % n_nuclides
+        ! ========================================================================
+        ! CALCULATE MICROSCOPIC CROSS SECTION
+
+        ! Determine microscopic cross sections for this nuclide
+        i_element = mat % element(i)
+
+        ! Calculate microscopic cross section for this nuclide
+        if (p % E /= micro_photon_xs(i_element) % last_E) then
+          call calculate_element_xs(i_element, p % E)
+        end if
+
+        ! ========================================================================
+        ! ADD TO MACROSCOPIC CROSS SECTION
+
+        ! Copy atom density of nuclide in material
+        atom_density = mat % atom_density(i)
+
+        ! Add contributions to material macroscopic total cross section
+        material_xs % total = material_xs % total + &
+             atom_density * micro_photon_xs(i_element) % total
+
+        ! Add contributions to material macroscopic coherent cross section
+        material_xs % coherent = material_xs % coherent + &
+             atom_density * micro_photon_xs(i_element) % coherent
+
+        ! Add contributions to material macroscopic incoherent cross section
+        material_xs % incoherent = material_xs % incoherent + &
+             atom_density * micro_photon_xs(i_element) % incoherent
+
+        ! Add contributions to material macroscopic photoelectric cross section
+        material_xs % photoelectric = material_xs % photoelectric + &
+             atom_density * micro_photon_xs(i_element) % photoelectric
+
+        ! Add contributions to material macroscopic pair production cross section
+        material_xs % pair_production = material_xs % pair_production + &
+             atom_density * micro_photon_xs(i_element) % pair_production
+      end do
+    end associate
+
+  end subroutine calculate_photon_xs
+
+!===============================================================================
+! CALCULATE_ELEMENT_XS determines microscopic photon cross sections for an
+! element of a given index in the elements array at the energy of the given
+! particle
+!===============================================================================
+
+  subroutine calculate_element_xs(i_element, E)
+    integer, intent(in) :: i_element ! index into nuclides array
+    real(8), intent(in) :: E ! energy
+
+    integer :: i_grid ! index on nuclide energy grid
+    integer :: n_grid ! number of grid points
+    real(8) :: f      ! interp factor on nuclide energy grid
+    real(8) :: log_E  ! logarithm of the energy
+
+    associate (elm => elements(i_element))
+      ! Perform binary search on the element energy grid in order to determine
+      ! which points to interpolate between
+      n_grid = size(elm % energy)
+      log_E = log(E)
+      if (log_E <= elm % energy(1)) then
+        i_grid = 1
+      elseif (log_E > elm % energy(n_grid)) then
+        i_grid = n_grid - 1
+      else
+        i_grid = binary_search(elm % energy, n_grid, log_E)
+      end if
+
+      ! check for case where two energy points are the same
+      if (elm % energy(i_grid) == elm % energy(i_grid+1)) i_grid = i_grid + 1
+
+      ! calculate interpolation factor
+      f = (log_E - elm%energy(i_grid))/(elm%energy(i_grid+1) - elm%energy(i_grid))
+
+      micro_photon_xs(i_element) % index_grid    = i_grid
+      micro_photon_xs(i_element) % interp_factor = f
+
+      ! Calculate microscopic coherent cross section
+      micro_photon_xs(i_element) % coherent = exp(elm % coherent(i_grid) + f * &
+           (elm % coherent(i_grid+1) - elm % coherent(i_grid)))
+
+      ! Calculate microscopic incoherent cross section
+      micro_photon_xs(i_element) % incoherent = exp(elm % incoherent(i_grid) + &
+           f*(elm % incoherent(i_grid+1) - elm % incoherent(i_grid)))
+
+      ! Calculate microscopic photoelectric cross section
+      micro_photon_xs(i_element) % photoelectric = exp(elm % photoelectric_total(&
+           i_grid) + f*(elm % photoelectric_total(i_grid+1) - &
+           elm % photoelectric_total(i_grid)))
+
+      ! Calculate microscopic pair production cross section
+      micro_photon_xs(i_element) % pair_production = exp(&
+           elm % pair_production_total(i_grid) + f*(&
+           elm % pair_production_total(i_grid+1) - &
+           elm % pair_production_total(i_grid)))
+
+      ! Calculate microscopic total cross section
+      micro_photon_xs(i_element) % total = &
+           micro_photon_xs(i_element) % coherent + &
+           micro_photon_xs(i_element) % incoherent + &
+           micro_photon_xs(i_element) % photoelectric + &
+           micro_photon_xs(i_element) % pair_production
+
+      micro_photon_xs(i_element) % last_E = E
+    end associate
+
+  end subroutine calculate_element_xs
+
 !===============================================================================
 ! FIND_ENERGY_INDEX determines the index on the union energy grid at a certain
 ! energy
diff --git a/src/global.F90 b/src/global.F90
index e42e04a8d..6a37f2d74 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -15,7 +15,7 @@ module global
   use mesh_header,      only: RegularMesh
   use mgxs_header,      only: Mgxs, MgxsContainer
   use nuclide_header
-  use photon_header,    only: PhotonInteraction
+  use photon_header,    only: PhotonInteraction, ElementMicroXS
   use plot_header,      only: ObjectPlot
   use sab_header,       only: SAlphaBeta
   use set_header,       only: SetInt
@@ -79,6 +79,7 @@ module global
 
   ! Cross section caches
   type(NuclideMicroXS), allocatable :: micro_xs(:)  ! Cache for each nuclide
+  type(ElementMicroXS), allocatable :: micro_photon_xs(:) ! Cache for each element
   type(MaterialMacroXS)             :: material_xs  ! Cache for current material
 
   ! Dictionaries to look up cross sections and listings
@@ -452,8 +453,8 @@ module global
   real(8) :: res_scat_energy_max = 1000.0_8
   character(10), allocatable :: res_scat_nuclides(:)
 
-!$omp threadprivate(micro_xs, material_xs, fission_bank, n_bank, &
-!$omp&              trace, thread_id, current_work, filter_matches)
+!$omp threadprivate(micro_xs, micro_photon_xs, material_xs, fission_bank, &
+!$omp&              n_bank, trace, thread_id, current_work, filter_matches)
 
 contains
 
diff --git a/src/initialize.F90 b/src/initialize.F90
index 98f02863e..8204307c9 100644
--- a/src/initialize.F90
+++ b/src/initialize.F90
@@ -163,13 +163,13 @@ contains
     integer, intent(in) :: intracomm         ! MPI intracommunicator
 #endif
 
-    integer                   :: bank_blocks(5)   ! Count for each datatype
+    integer                   :: bank_blocks(6)   ! Count for each datatype
 #ifdef MPIF08
-    type(MPI_Datatype)        :: bank_types(5)
+    type(MPI_Datatype)        :: bank_types(6)
 #else
-    integer                   :: bank_types(5)    ! Datatypes
+    integer                   :: bank_types(6)    ! Datatypes
 #endif
-    integer(MPI_ADDRESS_KIND) :: bank_disp(5)     ! Displacements
+    integer(MPI_ADDRESS_KIND) :: bank_disp(6)     ! Displacements
     logical    :: init_called
     type(Bank) :: b
 
@@ -201,14 +201,16 @@ contains
     call MPI_GET_ADDRESS(b % uvw,           bank_disp(3), mpi_err)
     call MPI_GET_ADDRESS(b % E,             bank_disp(4), mpi_err)
     call MPI_GET_ADDRESS(b % delayed_group, bank_disp(5), mpi_err)
+    call MPI_GET_ADDRESS(b % particle,      bank_disp(6), mpi_err)
 
     ! Adjust displacements
     bank_disp = bank_disp - bank_disp(1)
 
     ! Define MPI_BANK for fission sites
-    bank_blocks = (/ 1, 3, 3, 1, 1 /)
-    bank_types = (/ MPI_REAL8, MPI_REAL8, MPI_REAL8, MPI_REAL8, MPI_INTEGER /)
-    call MPI_TYPE_CREATE_STRUCT(5, bank_blocks, bank_disp, &
+    bank_blocks = (/ 1, 3, 3, 1, 1, 1 /)
+    bank_types = (/ MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, &
+         MPI_INT, MPI_INT /)
+    call MPI_TYPE_CREATE_STRUCT(6, bank_blocks, bank_disp, &
          bank_types, MPI_BANK, mpi_err)
     call MPI_TYPE_COMMIT(MPI_BANK, mpi_err)
 
@@ -245,6 +247,8 @@ contains
          c_loc(tmpb(1)%E)), H5T_NATIVE_DOUBLE, hdf5_err)
     call h5tinsert_f(hdf5_bank_t, "delayed_group", h5offsetof(c_loc(tmpb(1)), &
          c_loc(tmpb(1)%delayed_group)), H5T_NATIVE_INTEGER, hdf5_err)
+    call h5tinsert_f(hdf5_bank_t, "particle", h5offsetof(c_loc(tmpb(1)), &
+         c_loc(tmpb(1)%particle)), H5T_NATIVE_INTEGER, hdf5_err)
 
     ! Determine type for integer(8)
     hdf5_integer8_t = h5kind_to_type(8, H5_INTEGER_KIND)
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index c03ebee1a..9cc2bc7e2 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -143,6 +143,12 @@ module nuclide_header
     real(8) :: absorption    ! macroscopic absorption xs
     real(8) :: fission       ! macroscopic fission xs
     real(8) :: nu_fission    ! macroscopic production xs
+
+    ! Photon cross sections
+    real(8) :: coherent        ! macroscopic coherent xs
+    real(8) :: incoherent      ! macroscopic incoherent xs
+    real(8) :: photoelectric   ! macroscopic photoelectric xs
+    real(8) :: pair_production ! macroscopic pair production xs
   end type MaterialMacroXS
 
 !===============================================================================
@@ -155,7 +161,7 @@ module nuclide_header
     character(MAX_FILE_LEN) :: path
   end type Library
 
-  contains
+contains
 
 !===============================================================================
 ! NUCLIDE_CLEAR resets and deallocates data in Nuclide
diff --git a/src/particle_header.F90 b/src/particle_header.F90
index f28e54976..f0942fc41 100644
--- a/src/particle_header.F90
+++ b/src/particle_header.F90
@@ -199,6 +199,7 @@ contains
     call this % initialize()
 
     ! copy attributes from source bank site
+    this % type             = src % particle
     this % wgt              = src % wgt
     this % last_wgt         = src % wgt
     this % coord(1) % xyz   = src % xyz
@@ -222,9 +223,10 @@ contains
 ! the secondary bank and increments the number of sites in the secondary bank.
 !===============================================================================
 
-  subroutine create_secondary(this, uvw, type, run_CE)
+  subroutine create_secondary(this, uvw, E, type, run_CE)
     class(Particle), intent(inout) :: this
     real(8),         intent(in)    :: uvw(3)
+    real(8),         intent(in)    :: E
     integer,         intent(in)    :: type
     logical,         intent(in)    :: run_CE
 
@@ -237,14 +239,15 @@ contains
     end if
 
     n = this % n_secondary + 1
-    this % secondary_bank(n) % wgt    = this % wgt
+    this % secondary_bank(n) % particle = type
+    this % secondary_bank(n) % wgt = this % wgt
     this % secondary_bank(n) % xyz(:) = this % coord(1) % xyz
     this % secondary_bank(n) % uvw(:) = uvw
-    this % n_secondary = n
-    this % secondary_bank(this % n_secondary) % E = this % E
+    this % secondary_bank(n) % E = E
     if (.not. run_CE) then
-      this % secondary_bank(this % n_secondary) % E = real(this % g, 8)
+      this % secondary_bank(n) % E = real(this % g, 8)
     end if
+    this % n_secondary = n
 
   end subroutine create_secondary
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 30f1b7cfe..dfedd5b0b 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -56,6 +56,22 @@ module photon_header
     procedure :: from_hdf5 => photon_from_hdf5
   end type PhotonInteraction
 
+!===============================================================================
+! ELEMENTMICROXS contains cached microscopic photon cross sections for a
+! particular element at the current energy
+!===============================================================================
+
+  type ElementMicroXS
+    integer :: index_grid      ! index on element energy grid
+    real(8) :: last_E = ZERO   ! last evaluated energy
+    real(8) :: interp_factor   ! interpolation factor on energy grid
+    real(8) :: total           ! microscropic total photon xs
+    real(8) :: coherent        ! microscopic coherent xs
+    real(8) :: incoherent      ! microscopic incoherent xs
+    real(8) :: photoelectric   ! microscopic photoelectric xs
+    real(8) :: pair_production ! microscopic pair production xs
+  end type ElementMicroXS
+
 contains
 
   subroutine photon_from_hdf5(this, group_id)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
new file mode 100644
index 000000000..7b7244fe7
--- /dev/null
+++ b/src/photon_physics.F90
@@ -0,0 +1,365 @@
+module photon_physics
+
+  use algorithm,       only: binary_search
+  use constants
+  use particle_header, only: Particle
+  use photon_header,   only: PhotonInteraction, compton_profile_pz
+  use random_lcg,      only: prn
+
+contains
+
+!===============================================================================
+! KLEIN_NISHINA
+!===============================================================================
+
+  subroutine klein_nishina(alpha, alpha_out, mu)
+    real(8), intent(in)  :: alpha
+    real(8), intent(out) :: alpha_out
+    real(8), intent(out) :: mu
+
+    real(8) :: beta ! 1 + 2a
+    real(8) :: t    ! (1 + 2a)/(9 + 2a)
+    real(8) :: r, s, x
+    real(8) :: gamma
+
+    beta = ONE + TWO*alpha
+    if (alpha < THREE) then
+      ! Kahn's rejection method
+      t = beta/(beta + 8.0_8)
+      do
+        if (prn() < t) then
+          ! Left branch of flow chart
+          r = TWO*prn()
+          x = ONE + alpha*r
+          if (prn() < FOUR/x*(ONE - ONE/x)) then
+            mu = 1 - r
+            exit
+          end if
+        else
+          ! Right branch of flow chart
+          x = beta/(ONE + TWO*alpha*prn())
+          mu = ONE + (ONE - x)/alpha
+          if (prn() < HALF*(mu**2 + ONE/x)) exit
+        end if
+      end do
+      alpha_out = alpha/x
+
+    else
+      ! Koblinger's direct method
+      gamma = ONE - beta**(-2)
+      s = prn()*(FOUR/alpha + HALF*gamma + &
+           (ONE - (ONE + beta)/alpha**2)*log(beta))
+      if (s <= 2./alpha) then
+        ! For first term, x = 1 + 2ar
+        ! Therefore, a' = a/(1 + 2ar)
+        alpha_out = alpha/(ONE + TWO*alpha*prn())
+      elseif (s <= FOUR/alpha) then
+        ! For third term, x = beta/(1 + 2ar)
+        ! Therefore, a' = a(1 + 2ar)/beta
+        alpha_out = alpha*(ONE + TWO*alpha*prn())/beta
+      elseif (s <= FOUR/alpha + HALF*gamma) then
+        ! For fourth term, x = 1/sqrt(1 - gamma*r)
+        ! Therefore, a' = a*sqrt(1 - gamma*r)
+        alpha_out = alpha*sqrt(ONE - gamma*prn())
+      else
+        ! For third term, x = beta^r
+        ! Therefore, a' = a/beta^r
+        alpha_out = alpha/beta**prn()
+      end if
+
+      ! Calculate cosine of scattering angle based on basic relation
+      mu = ONE + ONE/alpha - ONE/alpha_out
+    end if
+
+  end subroutine klein_nishina
+
+!===============================================================================
+! COMPTON_SCATTER
+!===============================================================================
+
+  subroutine compton_scatter(el, alpha, alpha_out, mu, use_doppler)
+    type(PhotonInteraction), intent(in) :: el
+    real(8), intent(in)  :: alpha
+    real(8), intent(out) :: alpha_out
+    real(8), intent(out) :: mu
+    logical, intent(in), optional :: use_doppler
+
+    real(8) :: x
+    real(8) :: form_factor_xmax
+    real(8) :: form_factor_x
+    real(8) :: e_out
+    logical :: use_doppler_
+
+    if (present(use_doppler)) then
+      use_doppler_ = use_doppler
+    else
+      use_doppler_ = .false.
+    end if
+
+    form_factor_xmax = ZERO
+    do
+      ! Sample Klein-Nishina distribution for trial energy and angle
+      call klein_nishina(alpha, alpha_out, mu)
+
+      ! Note that the parameter used here does not correspond exactly to the
+      ! momentum transfer q in ENDF-102 Eq. (27.2). Rather, this is the
+      ! parameter as defined by Hubbell, where the actual data comes from
+      x = MASS_ELECTRON/PLANCK_C*alpha*sqrt(HALF*(ONE - mu))
+
+      ! Calculate S(x, Z) and S(x_max, Z)
+      form_factor_x = el % incoherent_form_factor % evaluate(x)
+      if (form_factor_xmax == ZERO) then
+        form_factor_xmax = el % incoherent_form_factor % evaluate(&
+             MASS_ELECTRON/PLANCK_C*alpha)
+      end if
+
+      ! Perform rejection on form factor
+      if (prn() < form_factor_x / form_factor_xmax) then
+        if (use_doppler_) then
+          call compton_doppler(el, alpha, mu, e_out)
+          alpha_out = e_out/MASS_ELECTRON
+        end if
+        exit
+      end if
+    end do
+
+  end subroutine compton_scatter
+
+!===============================================================================
+! COMPTON_DOPPLER
+!===============================================================================
+
+  subroutine compton_doppler(el, alpha, mu, e_out)
+    type(PhotonInteraction), intent(in) :: el
+    real(8), intent(in)  :: alpha
+    real(8), intent(in)  :: mu
+    real(8), intent(out) :: e_out
+
+    integer :: i, i_shell
+    integer :: n
+    real(8) :: rn, m
+    real(8) :: c, c_l, c_max
+    real(8) :: pz_l, pz_r, pz, pz_max
+    real(8) :: p_l, p_r
+    real(8) :: e, e_b
+    real(8) :: e_out1, e_out2
+    real(8) :: a, b, quad
+    real(8) :: f
+    real(8) :: momentum_sq
+
+    n = size(compton_profile_pz)
+
+    do
+      ! Sample electron shell
+      rn = prn()
+      c = ZERO
+      do i_shell = 1, size(el % electron_pdf) - 1
+        c = c + el % electron_pdf(i_shell + 1)
+        if (rn < c) exit
+      end do
+
+      ! Determine binding energy of shell
+      e_b = el % binding_energy(i_shell)
+
+      ! Determine p_z,max
+      e = alpha*MASS_ELECTRON
+      if (e < e_b) then
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        exit
+      end if
+
+      pz_max = -FINE_STRUCTURE*(e_b - (e - e_b)*alpha*(ONE - mu)) / &
+           sqrt(TWO*e*(e - e_b)*(ONE - mu) + e_b**2)
+      if (pz_max < ZERO) then
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        exit
+      end if
+
+      ! Determine profile cdf value corresponding to p_z,max
+      if (pz_max > compton_profile_pz(n)) then
+        c_max = el % profile_cdf(n, i_shell)
+      else
+        i = binary_search(compton_profile_pz, n, pz_max)
+        pz_l = compton_profile_pz(i)
+        pz_r = compton_profile_pz(i + 1)
+        p_l = el % profile_pdf(i, i_shell)
+        p_r = el % profile_pdf(i + 1, i_shell)
+        c_l = el % profile_cdf(i, i_shell)
+        if (pz_l == pz_r) then
+          c_max = c_l
+        elseif (p_l == p_r) then
+          c_max = c_l + (pz_max - pz_l)*p_l
+        else
+          m = (p_l - p_r)/(pz_l - pz_r)
+          c_max = c_l + ((m*(pz_max - pz_l) + p_l)**2 - p_l**2)/(TWO*m)
+        end if
+      end if
+
+      ! Sample value on bounded cdf
+      c = prn()*c_max
+
+      ! Determine pz corresponding to sampled cdf value
+      i = binary_search(el % profile_cdf(:, i_shell), n, c)
+      pz_l = compton_profile_pz(i)
+      pz_r = compton_profile_pz(i + 1)
+      p_l = el % profile_pdf(i, i_shell)
+      p_r = el % profile_pdf(i + 1, i_shell)
+      c_l = el % profile_cdf(i, i_shell)
+      if (pz_l == pz_r) then
+        pz = pz_l
+      elseif (p_l == p_r) then
+        pz = pz_l + (c - c_l)/p_l
+      else
+        m = (p_l - p_r)/(pz_l - pz_r)
+        pz = pz_l + (sqrt(p_l**2 + TWO*m*(c - c_l)) - p_l)/m
+      end if
+
+      ! Determine outgoing photon energy corresponding to electron momentum
+      momentum_sq = (pz/FINE_STRUCTURE)**2
+      f = ONE + alpha*(ONE - mu)
+      a = momentum_sq - f*f
+      b = TWO*e*(f - momentum_sq*mu)
+      c = e**2*(momentum_sq - ONE)
+
+      quad = b**2 - FOUR*a*c
+      if (quad < 0) then
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        exit
+      end if
+      quad = sqrt(quad)
+      e_out1 = -(b + quad)/(TWO*a)
+      e_out2 = -(b - quad)/(TWO*a)
+
+      if (e_out1 > ZERO) then
+        if (e_out2 > ZERO) then
+          if (prn() < HALF) then
+            e_out = e_out1
+          else
+            e_out = e_out2
+          end if
+        else
+          e_out = e_out1
+        end if
+      else
+        if (e_out2 > ZERO) e_out = e_out2
+      end if
+      if (e_out < e - e_b) exit
+    end do
+
+  end subroutine compton_doppler
+
+!===============================================================================
+! RAYLEIGH_SCATTER
+!===============================================================================
+
+  subroutine rayleigh_scatter(el, alpha, mu)
+    type(PhotonInteraction), intent(in) :: el
+    real(8), intent(in)  :: alpha
+    real(8), intent(out) :: mu
+
+    integer :: i
+    real(8) :: F
+    real(8) :: F_max
+    real(8) :: x2
+    real(8) :: x2_max
+    real(8) :: r
+
+    do
+      ! Determine maximum value of x^2
+      x2_max = (MASS_ELECTRON/PLANCK_C*alpha)**2
+
+      ! Determine F(x^2_max, Z)
+      F_max = el % coherent_int_form_factor % evaluate(x2_max)
+
+      ! Sample cumulative distribution
+      F = prn()*F_max
+
+      ! Determine x^2 corresponding to F
+      i = binary_search(el%coherent_int_form_factor%y, &
+           size(el%coherent_int_form_factor%y), F)
+      r = (F - el%coherent_int_form_factor%y(i)) / &
+           (el%coherent_int_form_factor%y(i+1) - el%coherent_int_form_factor%y(i))
+      x2 = el%coherent_int_form_factor%x(i) + r*(el%coherent_int_form_factor%x(i+1) - &
+           el%coherent_int_form_factor%x(i))
+
+      ! Calculate mu
+      mu = ONE - TWO*x2/x2_max
+
+      if (prn() < HALF*(ONE + mu**2)) exit
+    end do
+
+  end subroutine rayleigh_scatter
+
+!===============================================================================
+! ATOMIC_RELAXATION
+!===============================================================================
+
+  recursive subroutine atomic_relaxation(p, elm, i_shell)
+    type(Particle), intent(inout) :: p
+    type(PhotonInteraction), intent(in) :: elm
+    integer, intent(in) :: i_shell
+
+    integer :: i_hole
+    integer :: i_transition
+    integer :: primary
+    integer :: secondary
+    real(8) :: c
+    real(8) :: rn
+    real(8) :: E
+    real(8) :: mu
+    real(8) :: phi
+    real(8) :: uvw(3)
+
+    ! Check for no transitions
+    if (elm % shells(i_shell) % n_transitions == 0) return
+
+    ! Sample transition
+    rn = prn()
+    c = ZERO
+    do i_transition = 1, elm % shells(i_shell) % n_transitions - 1
+      c = c + elm % shells(i_shell) % &
+           transition_probability(i_transition + 1)
+      if (rn < c) exit
+    end do
+
+    ! Get primary and secondary subshell designators
+    primary = elm % shells(i_shell) % transition_subshells(1, i_transition)
+    secondary = elm % shells(i_shell) % transition_subshells(2, i_transition)
+
+    if (secondary == 0) then
+      ! Non-radiative trnasition -- Auger/Coster-Kronig effect
+
+      ! TODO: Create electron
+      ! E_electron = transition_energy(i_transition)
+
+      ! Fill secondary (higher) hole first
+      if (elm % shell_dict % has_key(secondary)) then
+        i_hole = elm % shell_dict % get_key(secondary)
+        call atomic_relaxation(p, elm, i_hole)
+      end if
+    else
+      ! Radiative transition -- get X-ray energy
+      E = elm % shells(i_shell) % transition_energy(i_transition)
+
+      if (E > ZERO) then
+        ! Sample angle isotropically for X-ray
+        mu = TWO*prn() - ONE
+        phi = TWO*PI*prn()
+        uvw(1) = mu
+        uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+        uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+        ! Create X-ray
+        call p % create_secondary(uvw, E, PHOTON, run_ce=.true.)
+      end if
+    end if
+
+    ! Fill primary hole
+    if (elm % shell_dict % has_key(primary)) then
+      i_hole = elm % shell_dict % get_key(primary)
+      call atomic_relaxation(p, elm, i_hole)
+    end if
+
+  end subroutine atomic_relaxation
+
+end module photon_physics
diff --git a/src/physics.F90 b/src/physics.F90
index 9482772ef..d6a4c0ac5 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -14,6 +14,8 @@ module physics
   use output,                 only: write_message
   use particle_header,        only: Particle
   use particle_restart_write, only: write_particle_restart
+  use photon_physics,         only: rayleigh_scatter, compton_scatter, &
+                                    atomic_relaxation
   use physics_common
   use random_lcg,             only: prn, advance_prn_seed, prn_set_stream
   use reaction_header,        only: Reaction
@@ -41,8 +43,12 @@ contains
     ! Add to collision counter for particle
     p % n_collision = p % n_collision + 1
 
-    ! Sample nuclide/reaction for the material the particle is in
-    call sample_reaction(p)
+    ! Sample reaction for the material the particle is in
+    if (p % type == NEUTRON) then
+      call sample_reaction(p)
+    elseif (p % type == PHOTON) then
+      call sample_photon_reaction(p)
+    end if
 
     ! Display information about collision
     if (verbosity >= 10 .or. trace) then
@@ -137,6 +143,110 @@ contains
 
   end subroutine sample_reaction
 
+!===============================================================================
+! SAMPLE_PHOTON_REACTION samples an element based on the macroscopic cross
+! sections for each nuclide within a material and then samples a reaction for
+! that element and calls the appropriate routine to process the physics.
+!===============================================================================
+
+  subroutine sample_photon_reaction(p)
+    type(Particle), intent(inout) :: p
+
+    integer :: i_shell      ! index in subshells
+    integer :: i_grid       ! index on energy grid
+    integer :: i_element    ! index in nuclides array
+    integer :: i_start      ! threshold index
+    real(8) :: prob         ! cumulative probability
+    real(8) :: cutoff       ! sampled total cross section
+    real(8) :: f            ! interpolation factor
+    real(8) :: xs           ! photoionization cross section
+    real(8) :: prob_after
+    real(8) :: alpha        ! photon energy divided by electron rest mass
+    real(8) :: alpha_out    ! outgoing photon energy over electron rest mass
+    real(8) :: mu           ! scattering cosine
+    real(8) :: phi          ! azimuthal angle
+
+    ! Sample element within material
+    i_element = sample_element(p)
+    p % event_nuclide = i_element
+
+    ! Calculate photon energy over electron rest mass equivalent
+    alpha = p % E/MASS_ELECTRON
+
+    ! For tallying purposes, this routine might be called directly. In that
+    ! case, we need to sample a reaction via the cutoff variable
+    prob = ZERO
+    cutoff = prn() * micro_photon_xs(i_element) % total
+
+    associate (elm => elements(i_element))
+      ! Coherent (Rayleigh) scattering
+      prob = prob + micro_photon_xs(i_element) % coherent
+      if (prob > cutoff) then
+        call rayleigh_scatter(elm, alpha, mu)
+        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        return
+      end if
+
+      ! Incoherent (Compton) scattering
+      prob = prob + micro_photon_xs(i_element) % incoherent
+      if (prob > cutoff) then
+        call compton_scatter(elm, alpha, alpha_out, mu, .true.)
+        p % E = alpha_out*MASS_ELECTRON
+        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        return
+      end if
+
+      ! Photoelectric effect
+      prob_after = prob + micro_photon_xs(i_element) % photoelectric
+      if (prob_after > cutoff) then
+        do i_shell = 1, size(elm % shells)
+          ! Get grid index and interpolation factor
+          i_grid = micro_photon_xs(i_element) % index_grid
+          f      = micro_photon_xs(i_element) % interp_factor
+
+          ! Check threshold of reaction
+          i_start = elm % shells(i_shell) % threshold
+          if (i_grid <= i_start) cycle
+
+          ! Evaluation subshell photoionization cross section
+          xs = exp(elm % shells(i_shell) % cross_section(i_grid - i_start) + &
+               f*(elm % shells(i_shell) % cross_section(i_grid + 1 - i_start) - &
+               elm % shells(i_shell) % cross_section(i_grid - i_start)))
+
+          prob = prob + xs
+          if (prob > cutoff) then
+            ! TODO: Create electron
+            ! E_electron = p % E - elm % shells(i_shell) % binding_energy
+
+            call atomic_relaxation(p, elm, i_shell)
+            p % alive = .false.
+            return
+          end if
+        end do
+      end if
+      prob = prob_after
+    end associate
+
+    ! Pair production
+    prob = prob + micro_photon_xs(i_element) % pair_production
+    if (prob > cutoff) then
+      ! Sample angle isotropically
+      mu = TWO*prn() - ONE
+      phi = TWO*PI*prn()
+      p % coord(1) % uvw(1) = mu
+      p % coord(1) % uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+      p % coord(1) % uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+      ! Set energy
+      p % E = MASS_ELECTRON
+
+      ! Create photon in opposite direction
+      call p % create_secondary(-p % coord(1) % uvw, MASS_ELECTRON, &
+           PHOTON, .true.)
+    end if
+
+  end subroutine sample_photon_reaction
+
 !===============================================================================
 ! SAMPLE_NUCLIDE
 !===============================================================================
@@ -199,6 +309,49 @@ contains
 
   end subroutine sample_nuclide
 
+!===============================================================================
+! SAMPLE_ELEMENT
+!===============================================================================
+
+  function sample_element(p) result(i_element)
+    type(Particle), intent(in) :: p
+    integer                    :: i_element
+
+    integer :: i
+    real(8) :: prob
+    real(8) :: cutoff
+    real(8) :: atom_density ! atom density of nuclide in atom/b-cm
+    real(8) :: sigma        ! microscopic total xs for nuclide
+
+    associate (mat => materials(p % material))
+      ! Sample cumulative distribution function
+      cutoff = prn() * material_xs % total
+
+      i = 0
+      prob = ZERO
+      do while (prob < cutoff)
+        i = i + 1
+
+        ! Check to make sure that a nuclide was sampled
+        if (i > mat % n_nuclides) then
+          call write_particle_restart(p)
+          call fatal_error("Did not sample any element during collision.")
+        end if
+
+        ! Find atom density
+        i_element    = mat % element(i)
+        atom_density = mat % atom_density(i)
+
+        ! Determine microscopic cross section
+        sigma = atom_density * micro_photon_xs(i_element) % total
+
+        ! Increment probability to compare to cutoff
+        prob = prob + sigma
+      end do
+    end associate
+
+  end function sample_element
+
 !===============================================================================
 ! SAMPLE_FISSION
 !===============================================================================
@@ -1140,6 +1293,9 @@ contains
       ! Bank source neutrons by copying particle data
       bank_array(i) % xyz = p % coord(1) % xyz
 
+      ! Set particle as neutron
+      bank_array(i) % particle = NEUTRON
+
       ! Set weight of fission bank site
       bank_array(i) % wgt = ONE/weight
 
@@ -1329,7 +1485,8 @@ contains
     if (mod(yield, ONE) == ZERO) then
       ! If yield is integral, create exactly that many secondary particles
       do i = 1, nint(yield) - 1
-        call p % create_secondary(p % coord(1) % uvw, NEUTRON, run_CE=.true.)
+        call p % create_secondary(p % coord(1) % uvw, p % E, &
+             NEUTRON, run_CE=.true.)
       end do
     else
       ! Otherwise, change weight of particle based on yield
diff --git a/src/simulation.F90 b/src/simulation.F90
index 87a17452d..2c26bdc31 100644
--- a/src/simulation.F90
+++ b/src/simulation.F90
@@ -378,6 +378,7 @@ contains
 
 !$omp parallel
     allocate(micro_xs(n_nuclides_total))
+    allocate(micro_photon_xs(n_elements))
 !$omp end parallel
 
     if (.not. restart_run) call initialize_source()
@@ -403,6 +404,7 @@ contains
 
 !$omp parallel
     deallocate(micro_xs)
+    deallocate(micro_photon_xs)
 !$omp end parallel
 
     ! Increment total number of generations
diff --git a/src/source.F90 b/src/source.F90
index 517715b56..cf7cd5b32 100644
--- a/src/source.F90
+++ b/src/source.F90
@@ -134,6 +134,9 @@ contains
       ! Set particle defaults
       call p % initialize()
 
+      ! Set particle type
+      site % particle = external_source(i) % particle
+
       ! Sample spatial distribution
       site % xyz(:) = external_source(i) % space % sample()
 

From 974b71456568a1a4211c72fb349de92410f55c40 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Thu, 29 Jun 2017 10:50:35 -0500
Subject: [PATCH 05/68] Start adding documentation on photon physics

---
 .gitignore                                    |   6 +-
 docs/source/methods/index.rst                 |   3 +-
 .../{physics.rst => neutron_physics.rst}      |   8 +-
 docs/source/methods/photon_physics.rst        | 239 ++++++++++++++++++
 docs/source/usersguide/scripts.rst            |   9 +
 5 files changed, 256 insertions(+), 9 deletions(-)
 rename docs/source/methods/{physics.rst => neutron_physics.rst} (99%)
 create mode 100644 docs/source/methods/photon_physics.rst

diff --git a/.gitignore b/.gitignore
index a0cfd5c7f..5eefc08d4 100644
--- a/.gitignore
+++ b/.gitignore
@@ -62,14 +62,12 @@ src/install_manifest.txt
 scripts/nndc
 scripts/nndc_hdf5
 scripts/wmp
-scripts/multipole_lib.tar.gz
-scripts/ENDF-B-VII.1-*.tar.gz
-scripts/JEFF32-ACE-*.tar.gz
 scripts/JEFF32-ACE-*.zip
 scripts/TSLs.tar.gz
 scripts/jeff-3.2
 scripts/jeff-3.2-hdf5
-scripts/*.tar.xz
+scripts/*.tar.*
+scripts/G4EMLOW*/
 
 # Images
 *.ppm
diff --git a/docs/source/methods/index.rst b/docs/source/methods/index.rst
index 1df4f324a..d8e6ee819 100644
--- a/docs/source/methods/index.rst
+++ b/docs/source/methods/index.rst
@@ -12,7 +12,8 @@ Theory and Methodology
     geometry
     cross_sections
     random_numbers
-    physics
+    neutron_physics
+    photon_physics
     tallies
     eigenvalue
     parallelization
diff --git a/docs/source/methods/physics.rst b/docs/source/methods/neutron_physics.rst
similarity index 99%
rename from docs/source/methods/physics.rst
rename to docs/source/methods/neutron_physics.rst
index 7a3204833..3451ae83f 100644
--- a/docs/source/methods/physics.rst
+++ b/docs/source/methods/neutron_physics.rst
@@ -1,8 +1,8 @@
-.. _methods_physics:
+.. _methods_neutron_physics:
 
-=======
-Physics
-=======
+===============
+Neutron Physics
+===============
 
 There are limited differences between physics treatments used in the
 continuous-energy and multi-group modes.  If distinctions are necessary, each
diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst
new file mode 100644
index 000000000..43696f0a1
--- /dev/null
+++ b/docs/source/methods/photon_physics.rst
@@ -0,0 +1,239 @@
+.. _methods_photon_physics:
+
+==============
+Photon Physics
+==============
+
+Photons, being neutral particles, behave much in the same manner as neutrons,
+traveling in straight lines and experiencing occassional collisions which change
+their energy and direction. Photons undergo four basic interactions as they pass
+through matter: coherent (Rayleigh) scattering, incoherent (Compton) scattering,
+photoelectric effect, and pair/triplet production. Photons with energy in the
+MeV range may also undergo photonuclear reactions with an atomic nucleus. In
+addition to these primary interaction mechanisms, all processes other than
+coherent scattering can result in the excitation/ionization of atoms. The
+de-excitation of these atoms can result in the emission of electrons and
+photons. Electrons themselves also can produce photons by means of
+bremsstrahlung radiation.
+
+------------------------------
+Coherent (Rayleigh) Scattering
+------------------------------
+
+The elastic scattering of a photon off a free charged particle is known as
+Thomson scattering. The differential cross section is independent of the energy
+of the incident photon. For scattering off a free electron, the differential
+cross section is
+
+.. math::
+    :label: thomson
+
+    \frac{d\sigma}{d\mu} = \pi r_0^2 ( 1 + \mu^2 )
+
+where :math:`\mu` is the cosine of the scattering angle and :math:`r_0` is the
+classical radius of the electron. Thomson scattering can generally occur when
+the photon energy is much less than rest mass energy of the particle.
+
+In practice, most elastic scattering of photons off electrons happens not with
+free electrons but those bound in atoms. This process is known as Rayleigh
+scattering. The radiation scattered off of individual bound electrons combines
+coherently, and thus Rayleigh scattering is also known as coherent
+scattering. Even though conceptually we think of the photon interacting with a
+single electron, because the wave functions combine constructively it is really
+as though the photon is interacting with the entire atom.
+
+The differential cross section for Rayleigh scattering is given by
+
+.. math::
+    :label: coherent-xs
+
+    \frac{d\sigma(E,E',\mu)}{d\mu} = \pi r_0^2 ( 1 + \mu^2 ) \left [ ( F(x, Z) +
+    F'(E) )^2 + F''(E)^2 \right ]
+
+where :math:`F(x,Z)` is a form factor as a function of the momentum transfer
+:math:`x` and the atomic number :math:`Z` and :math:`F' + iF''` is a factor that
+accounts for `anomalous scattering`_ which can occur near absorption edges. In a
+Monte Carlo simulation, when coherent scattering occurs, we only need to sample
+the scattering angle using the differential cross section in :eq:`coherent-xs`
+since the energy of the photon does not change. In OpenMC, anomalous scattering
+is ignored such that differential cross section comes
+
+.. math::
+    :label: coherent-xs-openmc
+
+    \frac{d\sigma(E,E',\mu)}{d\mu} = \pi r_0^2 ( 1 + \mu^2 ) F(x, Z)^2
+
+To construct a proper probability density, we need to normalize the differential
+cross section in :eq:`coherent-xs-openmc` by the integrated coherent scattering
+cross section:
+
+.. math::
+    :label: coherent-pdf-1
+
+    p(\mu) d\mu = \frac{\pi r_0^2}{\sigma(E)} ( 1 + \mu^2 ) F(x, Z)^2 d\mu.
+
+Since the form factor is given in terms of the momentum transfer, it is more
+convenient to change variables of the probability density to :math:`x^2`. The
+momentum transfer is traditionally expressed as
+
+.. math::
+    :label: momentum-transfer
+
+    x = \kappa \alpha \sqrt{1 - \mu}
+
+where the coefficient :math:`\kappa` can be shown to be
+
+.. math::
+    :label: kappa
+
+    \kappa = \frac{m_e c^2}{\sqrt{2}hc} \approx 29.14329,
+
+:math:`m_e` is the mass of the electron, :math:`c` is the speed of light
+in a vacuum, and :math:`h` is Planck's constant. Using :eq:`momentum-transfer`,
+we have that :math:`\mu = 1 - [x/(\kappa\alpha)]^2` and :math:`d\mu/dx^2 =
+-1/(\kappa\alpha)^2`. The probability density in :math:`x^2` is
+
+.. math::
+    :label: coherent-pdf-x2
+
+    p(x^2) dx^2 = p(\mu) \left | \frac{d\mu}{dx^2} \right | dx^2 = \frac{2\pi
+    r_0^2 A(\bar{x}^2,Z)}{(\kappa\alpha)^2 \sigma(E)} \left (
+    \frac{1 + \mu^2}{2} \right ) \left ( \frac{F(x, Z)^2}{A(\bar{x}^2, Z)} \right ) dx^2
+
+where :math:`\bar{x}` is the maximum value of :math:`x` that occurs for
+:math:`\mu=-1`,
+
+.. math::
+    :label: xmax
+
+    \bar{x} = \kappa \alpha \sqrt{2} = \frac{m_e c^2}{hc} \alpha,
+
+and :math:`A(x^2, Z)` is the integral of the square of the form factor:
+
+.. math::
+    :label: coherent-int-ff
+
+    A(x^2, Z) = \int_0^{x^2} F(\chi, Z)^2 d\chi^2.
+
+As you see, we have multiplied and divided the probability density by the
+integral of the squared form factor so that the density in :eq:`coherent-pdf-x2`
+is expressed as the product of two separate densities in parentheses. In OpenMC,
+a table of :math:`A(x^2, Z)` versus :math:`x^2` is pre-generated and used at
+run-time to do a table search on the cumulative distribution function:
+
+.. math::
+    :label: coherent-form-factor-cdf
+
+    \frac{\int_0^{x^2} F(\chi,Z)^2 d\chi^2}{\int_0^{\bar{x}^2} F(x,Z)^2 dx^2}
+
+Once a trial :math:`x^2` value has been selected, we can calculate :math:`\mu`
+and perform rejection sampling using the Thomson scattering differential cross
+section. The complete algorithm is as follows:
+
+1. Determine :math:`\bar{x}^2` using :eq:`xmax`.
+
+2. Determine :math:`A_{max} = A(\bar{x}^2, Z)` using the pre-generated
+   tabulated data.
+
+3. Sample the cumulative density by calculating :math:`A' = \xi_1 A_{max}` where
+   :math:`\xi_1` is a uniformly distributed random number.
+
+4. Perform a binary search to determine the value of :math:`x^2` which satisfies
+   :math:`A(x^2, Z) = A'`.
+
+5. By combining :eq:`momentum-transfer` and :eq:`xmax`, calculate :math:`\mu =
+   1 - 2x^2/\bar{x}^2`.
+
+6. If :math:`\xi_2 < (1 + \mu^2)/2`, accept :math:`\mu`. Otherwise, repeat the
+   sampling at step 3.
+
+-------------------------------
+Incoherent (Compton) Scattering
+-------------------------------
+
+Before we noted that the Thomson cross section gives the behavior for photons
+scattering off of free electrons valid at low energies. The formula for photon
+scattering off of free electrons that is valid for all energies can be found
+using quantum electrodynamics and is known as the Klein-Nishina_ formula after
+the two authors who discovered it:
+
+.. math::
+    :label: klein-nishina
+
+    \frac{d\sigma_{KN}}{d\mu} = \pi r_0^2 \left ( \frac{\alpha'}{\alpha} \right
+    ) \left [ \frac{\alpha'}{\alpha} + \frac{\alpha}{\alpha'} + \mu^2 - 1 \right
+    ]
+
+where :math:`\alpha` and :math:`\alpha'` are the ratios of the incoming and
+exiting photon energies to the electron rest mass energy equivalent (0.511 MeV),
+respectively. Although it appears that the outgoing energy and angle are
+separate, there is actually a one-to-one relationship between them such that
+only one needs to be sampled:
+
+.. math::
+    :label: compton-energy-angle
+
+    \alpha' = \frac{\alpha}{1 + \alpha(1 - \mu)}.
+
+Note that when :math:`\alpha'/\alpha` goes to one, i.e., scattering is elastic,
+the Klein-Nishina cross section becomes identical to the Thomson cross
+section. In general though, the scattering is inelastic and is known as Compton
+scattering. When a photon interacts with a bound electron in an atom, the
+Klein-Nishina formula must be modified to account for the binding effects. As in
+the case of coherent scattering, this is done by means of a form factor. The
+differential cross section for incoherent scattering is given by
+
+.. math::
+    :label: incoherent-xs
+
+    \frac{d\sigma}{d\mu} = \frac{d\sigma_{KN}}{d\mu} S(x,Z) = \pi r_0^2 \left (
+    \frac{\alpha'}{\alpha} \right )^2 \left [ \frac{\alpha'}{\alpha} +
+    \frac{\alpha}{\alpha'} + \mu^2 - 1 \right ] S(x,Z)
+
+where :math:`S(x,Z)` is the form factor. The approach in OpenMC is to first
+sample the Klein-Nishina cross section and then perform rejection sampling on
+the form factor. As in other codes, `Kahn's rejection method`_ is used for
+:math:`\alpha < 3` and a direct method by Koblinger_ is used for :math:`\alpha
+\ge 3`. The complete algorithm is as follows:
+
+1. If :math:`\alpha < 3`, sample :math:`\mu` from the Klein-Nishina cross
+   section using Kahn's rejection method. Otherwise, use Koblinger's direct
+   method.
+
+2. Calculate :math:`x` and :math:`\bar{x}` using :eq:`momentum-transfer` and
+   :eq:`xmax`, respectively.
+
+3. If :math:`\xi < S(x, Z)/S(\bar{x}, Z)`, accept :math:`\mu`. Otherwise repeat
+   from step 1.
+
+Doppler Energy Broadening
+-------------------------
+
+LA-UR-04-0487_ and LA-UR-04-0488_
+
+--------------------
+Photoelectric Effect
+--------------------
+
+Atomic Relaxation
+-----------------
+
+---------------
+Pair Production
+---------------
+
+---------------------------
+Thick-target Bremsstrahlung
+---------------------------
+
+.. _Koblinger: http://www.tandfonline.com/doi/abs/10.13182/NSE75-A26646
+
+.. _anomalous scattering: http://pd.chem.ucl.ac.uk/pdnn/diff1/anomscat.htm
+
+.. _Kahn's rejection method: https://laws.lanl.gov/vhosts/mcnp.lanl.gov/pdf_files/aecu-3259_kahn.pdf
+
+.. _Klein-Nishina: https://en.wikipedia.org/wiki/Klein%E2%80%93Nishina_formula
+
+.. _LA-UR-04-0487: https://laws.lanl.gov/vhosts/mcnp.lanl.gov/pdf_files/la-ur-04-0487.pdf
+
+.. _LA-UR-04-0488: https://laws.lanl.gov/vhosts/mcnp.lanl.gov/pdf_files/la-ur-04-0488.pdf
diff --git a/docs/source/usersguide/scripts.rst b/docs/source/usersguide/scripts.rst
index 90ca6886d..92850ca73 100644
--- a/docs/source/usersguide/scripts.rst
+++ b/docs/source/usersguide/scripts.rst
@@ -173,6 +173,15 @@ test suite. This script has the following optional arguments:
 
 -b, --batch     Suppress standard in
 
+-----------------------
+``openmc-make-compton``
+-----------------------
+
+This script generates an HDF5 file called ``compton_profiles.h5`` that contains
+Compton profile data using an existing data library from `Geant4
+<http://geant4.cern.ch/>`_. Note that OpenMC includes this data file by default
+so it should not be necessary in practice to generate it yourself.
+
 .. _scripts_plot:
 
 --------------------------

From 686362248baf9e7bde384400428bc26de1808e61 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Thu, 29 Jun 2017 11:44:03 -0500
Subject: [PATCH 06/68] Set event_MT during photon transport, allow for photon
 energy cutoff

---
 openmc/settings.py    | 29 +++++++------------
 src/constants.F90     |  4 ++-
 src/endf.F90          | 14 ++++++++++
 src/global.F90        |  2 +-
 src/input_xml.F90     |  5 +++-
 src/photon_header.F90 | 17 ++++++++---
 src/physics.F90       | 65 ++++++++++++++++++++++---------------------
 7 files changed, 79 insertions(+), 57 deletions(-)

diff --git a/openmc/settings.py b/openmc/settings.py
index 3efdf1ab7..658dd8642 100644
--- a/openmc/settings.py
+++ b/openmc/settings.py
@@ -577,16 +577,15 @@ class Settings(object):
             raise ValueError(msg)
         for key in cutoff:
             if key == 'weight':
-                cv.check_type('weight cutoff', cutoff['weight'], Real)
-                cv.check_greater_than('weight cutoff', cutoff['weight'], 0.0)
+                cv.check_type('weight cutoff', cutoff[key], Real)
+                cv.check_greater_than('weight cutoff', cutoff[key], 0.0)
             elif key == 'weight_avg':
-                cv.check_type('average survival weight', cutoff['weight_avg'],
-                              Real)
+                cv.check_type('average survival weight', cutoff[key], Real)
                 cv.check_greater_than('average survival weight',
-                                      cutoff['weight_avg'], 0.0)
-            elif key == 'energy':
-                cv.check_type('energy cutoff', cutoff['energy'], Real)
-                cv.check_greater_than('energy cutoff', cutoff['energy'], 0.0)
+                                      cutoff[key], 0.0)
+            elif key in ['energy', 'energy_photon']:
+                cv.check_type('energy cutoff', cutoff[key], Real)
+                cv.check_greater_than('energy cutoff', cutoff[key], 0.0)
             else:
                 msg = 'Unable to set cutoff to "{0}" which is unsupported by '\
                       'OpenMC'.format(key)
@@ -946,17 +945,9 @@ class Settings(object):
     def _create_cutoff_subelement(self, root):
         if self._cutoff is not None:
             element = ET.SubElement(root, "cutoff")
-            if 'weight' in self._cutoff:
-                subelement = ET.SubElement(element, "weight")
-                subelement.text = str(self._cutoff['weight'])
-
-            if 'weight_avg' in self._cutoff:
-                subelement = ET.SubElement(element, "weight_avg")
-                subelement.text = str(self._cutoff['weight_avg'])
-
-            if 'energy' in self._cutoff:
-                subelement = ET.SubElement(element, "energy")
-                subelement.text = str(self._cutoff['energy'])
+            for key, value in self.items():
+                subelement = ET.SubElement(element, key)
+                subelement.text = str(value)
 
     def _create_entropy_subelement(self, root):
         if self._entropy_mesh is not None:
diff --git a/src/constants.F90 b/src/constants.F90
index 88bf70b59..53253e23d 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -226,7 +226,9 @@ module constants
        N_3HEA  = 193, N_4N2P  = 194, N_4N2A = 195, N_4NPA  = 196, N_3P    = 197, &
        N_N3P   = 198, N_3N2PA = 199, N_5N2P = 200, N_P0    = 600, N_PC    = 649, &
        N_D0    = 650, N_DC    = 699, N_T0   = 700, N_TC    = 749, N_3HE0  = 750, &
-       N_3HEC  = 799, N_A0    = 800, N_AC   = 849, N_2N0   = 875, N_2NC   = 891
+       N_3HEC  = 799, N_A0    = 800, N_AC   = 849, N_2N0   = 875, N_2NC   = 891, &
+       COHERENT = 502, INCOHERENT = 504, PHOTOELECTRIC = 522, &
+       PAIR_PROD_ELEC = 515, PAIR_PROD = 516, PAIR_PROD_NUC = 517
 
   ! ACE table types
   integer, parameter :: &
diff --git a/src/endf.F90 b/src/endf.F90
index 0ba2db388..f3c6b7089 100644
--- a/src/endf.F90
+++ b/src/endf.F90
@@ -176,6 +176,20 @@ contains
       string = '(n,Xa)'
     case (444)
       string = '(damage)'
+    case (COHERENT)
+      string = 'coherent scatter'
+    case (INCOHERENT)
+      string = 'incoherent scatter'
+    case (PAIR_PROD_ELEC)
+      string = 'pair production, electron'
+    case (PAIR_PROD)
+      string = 'pair production'
+    case (PAIR_PROD_NUC)
+      string = 'pair production, nuclear'
+    case (PHOTOELECTRIC)
+      string = 'photoelectric'
+    case (534 : 572)
+      string = 'photoelectric, ' // trim(SUBSHELLS(MT - 533)) // ' subshell'
     case (600 : 648)
       string = '(n,p' // trim(to_str(MT-600)) // ')'
     case (649)
diff --git a/src/global.F90 b/src/global.F90
index 6a37f2d74..d9da251ba 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -313,7 +313,7 @@ module global
 
   logical :: survival_biasing = .false.
   real(8) :: weight_cutoff = 0.25_8
-  real(8) :: energy_cutoff = ZERO
+  real(8) :: energy_cutoff(3) = [ZERO, 1000.0_8, ZERO]
   real(8) :: weight_survive = ONE
 
   ! ============================================================================
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index c0a91aecb..0dc1a90a8 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -599,7 +599,10 @@ contains
         call get_node_value(node_cutoff, "weight_avg", weight_survive)
       end if
       if (check_for_node(node_cutoff, "energy")) then
-        call get_node_value(node_cutoff, "energy", energy_cutoff)
+        call get_node_value(node_cutoff, "energy", energy_cutoff(1))
+      end if
+      if (check_for_node(node_cutoff, "energy_photon")) then
+        call get_node_value(node_cutoff, "energy_photon", energy_cutoff(2))
       end if
     end if
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index dfedd5b0b..a5cdd9791 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -1,6 +1,6 @@
 module photon_header
 
-  use hdf5, only: HID_T, HSIZE_T
+  use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
   use constants,   only: ZERO, HALF, SUBSHELLS
   use dict_header, only: DictIntInt
@@ -10,7 +10,7 @@ module photon_header
   real(8), allocatable :: compton_profile_pz(:)
 
   type ElectronSubshell
-    character(3) :: label
+    integer :: index_subshell  ! index in SUBSHELLS
     integer :: threshold
     real(8) :: n_electrons
     real(8) :: binding_energy
@@ -24,7 +24,8 @@ module photon_header
   end type ElectronSubshell
 
   type PhotonInteraction
-    integer :: Z  ! atomic number
+    character(3) :: name  ! atomic symbol, e.g. 'Zr'
+    integer      :: Z     ! atomic number
 
     ! Microscopic cross sections
     real(8), allocatable :: energy(:)
@@ -82,15 +83,22 @@ contains
     integer(HID_T)   :: rgroup, tgroup
     integer(HID_T)   :: dset_id
     integer(HSIZE_T) :: dims(1), dims2(2)
+    integer(SIZE_T)  :: name_len
     integer          :: n_energy
     integer          :: n_shell
     integer          :: n_profile
     integer          :: n_transition
-    ! integer, allocatable :: designators(:)
     character(3), allocatable :: designators(:)
     real(8)          :: c
     real(8), allocatable :: matrix(:,:)
 
+    ! Get name of nuclide from group
+    name_len = len(this % name)
+    this % name = get_name(group_id, name_len)
+
+    ! Get rid of leading '/'
+    this % name = trim(this % name(2:))
+
     ! Get atomic number
     call read_attribute(this % Z, group_id, 'Z')
 
@@ -160,6 +168,7 @@ contains
       do j = 1, size(SUBSHELLS)
         if (designators(i) == SUBSHELLS(j)) then
           call this % shell_dict % add_key(j, i)
+          this % shells(i) % index_subshell = j
           exit
         end if
       end do
diff --git a/src/physics.F90 b/src/physics.F90
index d6a4c0ac5..758219083 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -45,42 +45,42 @@ contains
 
     ! Sample reaction for the material the particle is in
     if (p % type == NEUTRON) then
-      call sample_reaction(p)
-    elseif (p % type == PHOTON) then
+      call sample_neutron_reaction(p)
+    else
       call sample_photon_reaction(p)
     end if
 
+    ! Kill particle if energy falls below cutoff
+    if (p % E < energy_cutoff(p % type)) then
+      p % alive = .false.
+      p % wgt = ZERO
+      p % last_wgt = ZERO
+    end if
+
     ! Display information about collision
     if (verbosity >= 10 .or. trace) then
-      call write_message("    " // trim(reaction_name(p % event_MT)) &
-           &// " with " // trim(adjustl(nuclides(p % event_nuclide) % name)) &
-           &// ". Energy = " // trim(to_str(p % E)) // " eV.")
+      if (p % type == NEUTRON) then
+        call write_message("    " // trim(reaction_name(p % event_MT)) &
+             &// " with " // trim(adjustl(nuclides(p % event_nuclide) % name)) &
+             &// ". Energy = " // trim(to_str(p % E)) // " eV.")
+      else
+        call write_message("    " // trim(reaction_name(p % event_MT)) &
+             &// " with " // trim(adjustl(elements(p % event_nuclide) % name)) &
+             &// ". Energy = " // trim(to_str(p % E)) // " eV.")
+      end if
     end if
 
-    ! check for very low energy
-    if (p % E < 1.0e-100_8) then
-      p % alive = .false.
-      if (master) call warning("Killing neutron with extremely low energy")
-    end if
-
-    ! Advance URR seed stream 'N' times after energy changes
-    if (p % E /= p % last_E) then
-      call prn_set_stream(STREAM_URR_PTABLE)
-      call advance_prn_seed(size(nuclides, kind=8))
-      call prn_set_stream(STREAM_TRACKING)
-    endif
-
   end subroutine collision
 
 !===============================================================================
-! SAMPLE_REACTION samples a nuclide based on the macroscopic cross sections for
-! each nuclide within a material and then samples a reaction for that nuclide
-! and calls the appropriate routine to process the physics. Note that there is
-! special logic when suvival biasing is turned on since fission and
-! disappearance are treated implicitly.
+! SAMPLE_NEUTRON_REACTION samples a nuclide based on the macroscopic cross
+! sections for each nuclide within a material and then samples a reaction for
+! that nuclide and calls the appropriate routine to process the physics. Note
+! that there is special logic when suvival biasing is turned on since fission
+! and disappearance are treated implicitly.
 !===============================================================================
 
-  subroutine sample_reaction(p)
+  subroutine sample_neutron_reaction(p)
 
     type(Particle), intent(inout) :: p
 
@@ -128,20 +128,19 @@ contains
     call scatter(p, i_nuclide, i_nuc_mat)
 
     ! Play russian roulette if survival biasing is turned on
-
     if (survival_biasing) then
       call russian_roulette(p)
       if (.not. p % alive) return
     end if
 
-    ! Kill neutron under certain energy
-    if (p % E < energy_cutoff) then
-      p % alive = .false.
-      p % wgt = ZERO
-      p % last_wgt = ZERO
+    ! Advance URR seed stream 'N' times after energy changes
+    if (p % E /= p % last_E) then
+      call prn_set_stream(STREAM_URR_PTABLE)
+      call advance_prn_seed(size(nuclides, kind=8))
+      call prn_set_stream(STREAM_TRACKING)
     end if
 
-  end subroutine sample_reaction
+  end subroutine sample_neutron_reaction
 
 !===============================================================================
 ! SAMPLE_PHOTON_REACTION samples an element based on the macroscopic cross
@@ -184,6 +183,7 @@ contains
       if (prob > cutoff) then
         call rayleigh_scatter(elm, alpha, mu)
         p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        p % event_MT = COHERENT
         return
       end if
 
@@ -193,6 +193,7 @@ contains
         call compton_scatter(elm, alpha, alpha_out, mu, .true.)
         p % E = alpha_out*MASS_ELECTRON
         p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        p % event_MT = INCOHERENT
         return
       end if
 
@@ -219,6 +220,7 @@ contains
             ! E_electron = p % E - elm % shells(i_shell) % binding_energy
 
             call atomic_relaxation(p, elm, i_shell)
+            p % event_MT = 533 + elm % shells(i_shell) % index_subshell
             p % alive = .false.
             return
           end if
@@ -239,6 +241,7 @@ contains
 
       ! Set energy
       p % E = MASS_ELECTRON
+      p % event_MT = PAIR_PROD
 
       ! Create photon in opposite direction
       call p % create_secondary(-p % coord(1) % uvw, MASS_ELECTRON, &

From d1b8efc5aa8157fd883e1d2e726f479069f1f31c Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Sun, 2 Jul 2017 13:21:01 -0400
Subject: [PATCH 07/68] implemented sampling of secondary photons from neutron
 collisons

---
 src/cross_section.F90       |  30 +++++++---
 src/energy_distribution.F90 |   6 +-
 src/nuclide_header.F90      | 114 ++++++++++++++++++++++++++++++------
 src/physics.F90             | 102 ++++++++++++++++++++++++++++++++
 4 files changed, 225 insertions(+), 27 deletions(-)

diff --git a/src/cross_section.F90 b/src/cross_section.F90
index 918b06ad8..c16b1ee92 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -53,11 +53,12 @@ contains
     logical :: check_sab     ! should we check for S(a,b) table?
 
     ! Set all material macroscopic cross sections to zero
-    material_xs % total          = ZERO
-    material_xs % elastic        = ZERO
-    material_xs % absorption     = ZERO
-    material_xs % fission        = ZERO
-    material_xs % nu_fission     = ZERO
+    material_xs % total           = ZERO
+    material_xs % elastic         = ZERO
+    material_xs % absorption      = ZERO
+    material_xs % fission         = ZERO
+    material_xs % nu_fission      = ZERO
+    material_xs % nu_photon_total = ZERO
 
     ! Exit subroutine if material is void
     if (p % material == MATERIAL_VOID) return
@@ -137,6 +138,10 @@ contains
         ! Add contributions to material macroscopic nu-fission cross section
         material_xs % nu_fission = material_xs % nu_fission + &
              atom_density * micro_xs(i_nuclide) % nu_fission
+
+        ! Add contributions to material macroscopic nu-fission cross section
+        material_xs % nu_photon_total = material_xs % nu_photon_total + &
+             atom_density * micro_xs(i_nuclide) % nu_photon_total
       end do
     end associate
 
@@ -257,8 +262,9 @@ contains
           micro_xs(i_nuclide) % interp_factor = f
 
           ! Initialize nuclide cross-sections to zero
-          micro_xs(i_nuclide) % fission    = ZERO
-          micro_xs(i_nuclide) % nu_fission = ZERO
+          micro_xs(i_nuclide) % fission         = ZERO
+          micro_xs(i_nuclide) % nu_fission      = ZERO
+          micro_xs(i_nuclide) % nu_photon_total = ZERO
 
           ! Calculate microscopic nuclide total cross section
           micro_xs(i_nuclide) % total = (ONE - f) * xs % total(i_grid) &
@@ -272,6 +278,10 @@ contains
           micro_xs(i_nuclide) % absorption = (ONE - f) * xs % absorption( &
                i_grid) + f * xs % absorption(i_grid + 1)
 
+          ! Calculate microscopic nuclide nu-photon total cross section
+          micro_xs(i_nuclide) % nu_photon_total = (ONE - f) * xs % &
+               nu_photon_total(i_grid) + f * xs % nu_photon_total(i_grid + 1)
+
           if (nuc % fissionable) then
             ! Calculate microscopic nuclide total cross section
             micro_xs(i_nuclide) % fission = (ONE - f) * xs % fission(i_grid) &
@@ -442,6 +452,7 @@ contains
     integer :: i_energy     ! index for energy
     integer :: i_low        ! band index at lower bounding energy
     integer :: i_up         ! band index at upper bounding energy
+    integer :: i_grid       ! index on nuclide energy grid
     real(8) :: f            ! interpolation factor
     real(8) :: r            ! pseudo-random number
     real(8) :: elastic      ! elastic cross section
@@ -563,6 +574,11 @@ contains
       micro_xs(i_nuclide) % fission = fission
       micro_xs(i_nuclide) % total = elastic + inelastic + capture + fission
 
+      ! Set the nu-photon production cross section
+      i_grid = int(log(E/energy_min_neutron)/log_spacing)
+      micro_xs(i_nuclide) % nu_photon_total = &
+           nuc % compute_nu_photon_total(E, i_temp, i_grid)
+
       ! Determine nu-fission cross section
       if (nuc % fissionable) then
         micro_xs(i_nuclide) % nu_fission = nuc % nu(E, EMISSION_TOTAL) * &
diff --git a/src/energy_distribution.F90 b/src/energy_distribution.F90
index 770da617c..abfdf6f2f 100644
--- a/src/energy_distribution.F90
+++ b/src/energy_distribution.F90
@@ -333,8 +333,8 @@ contains
       c_k = c_k1
     end do
 
-    ! Check to make sure k is <= NP - 1
-    k = min(k, n_energy_out - 1)
+    ! Check to make sure 1 <= k <= NP - 1
+    k = max(1, min(k, n_energy_out - 1))
 
     E_l_k = this%distribution(l)%e_out(k)
     p_l_k = this%distribution(l)%p(k)
@@ -361,7 +361,7 @@ contains
     end if
 
     ! Now interpolate between incident energy bins i and i + 1
-    if (.not. histogram_interp) then
+    if (.not. histogram_interp .and. n_energy_out > 1) then
       if (l == i) then
         E_out = E_1 + (E_out - E_i_1)*(E_K - E_1)/(E_i_K - E_i_1)
       else
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 9cc2bc7e2..d6ad5f9f6 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -5,7 +5,7 @@ module nuclide_header
 
   use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
-  use algorithm, only: sort, find
+  use algorithm, only: sort, find, binary_search
   use constants
   use dict_header, only: DictIntInt
   use endf,        only: reaction_name, is_fission, is_disappearance
@@ -37,12 +37,13 @@ module nuclide_header
   end type EnergyGrid
 
   type SumXS
-    real(8), allocatable :: total(:)      ! total cross section
-    real(8), allocatable :: elastic(:)    ! elastic scattering
-    real(8), allocatable :: fission(:)    ! fission
-    real(8), allocatable :: nu_fission(:) ! neutron production
-    real(8), allocatable :: absorption(:) ! absorption (MT > 100)
-    real(8), allocatable :: heating(:)    ! heating
+    real(8), allocatable :: total(:)           ! total cross section
+    real(8), allocatable :: elastic(:)         ! elastic scattering
+    real(8), allocatable :: fission(:)         ! fission
+    real(8), allocatable :: nu_fission(:)      ! neutron production
+    real(8), allocatable :: absorption(:)      ! absorption (MT > 100)
+    real(8), allocatable :: heating(:)         ! heating
+    real(8), allocatable :: nu_photon_total(:) ! photon production
   end type SumXS
 
   type :: Nuclide
@@ -99,6 +100,7 @@ module nuclide_header
     procedure :: from_hdf5 => nuclide_from_hdf5
     procedure :: init_grid => nuclide_init_grid
     procedure :: nu    => nuclide_nu
+    procedure :: compute_nu_photon_total => compute_nuclide_nu_photon_total
     procedure, private :: create_derived => nuclide_create_derived
   end type Nuclide
 
@@ -117,6 +119,7 @@ module nuclide_header
     real(8) :: absorption      ! microscopic absorption xs
     real(8) :: fission         ! microscopic fission xs
     real(8) :: nu_fission      ! microscopic production xs
+    real(8) :: nu_photon_total ! microscopic photon production xs
 
     ! Information for S(a,b) use
     integer :: index_sab          ! index in sab_tables (zero means no table)
@@ -138,11 +141,12 @@ module nuclide_header
 !===============================================================================
 
   type MaterialMacroXS
-    real(8) :: total         ! macroscopic total xs
-    real(8) :: elastic       ! macroscopic elastic scattering xs
-    real(8) :: absorption    ! macroscopic absorption xs
-    real(8) :: fission       ! macroscopic fission xs
-    real(8) :: nu_fission    ! macroscopic production xs
+    real(8) :: total           ! macroscopic total xs
+    real(8) :: elastic         ! macroscopic elastic scattering xs
+    real(8) :: absorption      ! macroscopic absorption xs
+    real(8) :: fission         ! macroscopic fission xs
+    real(8) :: nu_fission      ! macroscopic production xs
+    real(8) :: nu_photon_total ! macroscopic photon production xs
 
     ! Photon cross sections
     real(8) :: coherent        ! macroscopic coherent xs
@@ -481,7 +485,7 @@ contains
   subroutine nuclide_create_derived(this)
     class(Nuclide), intent(inout) :: this
 
-    integer :: i, j, k
+    integer :: i, j, k, l
     integer :: t
     integer :: m
     integer :: n
@@ -501,11 +505,13 @@ contains
       allocate(this % sum_xs(i) % fission(n_grid))
       allocate(this % sum_xs(i) % nu_fission(n_grid))
       allocate(this % sum_xs(i) % absorption(n_grid))
+      allocate(this % sum_xs(i) % nu_photon_total(n_grid))
       this % sum_xs(i) % total(:) = ZERO
       this % sum_xs(i) % elastic(:) = ZERO
       this % sum_xs(i) % fission(:) = ZERO
       this % sum_xs(i) % nu_fission(:) = ZERO
       this % sum_xs(i) % absorption(:) = ZERO
+      this % sum_xs(i) % nu_photon_total(:) = ZERO
     end do
 
     i_fission = 0
@@ -539,6 +545,18 @@ contains
           this % sum_xs(t) % total(j:j+n-1) = this % sum_xs(t) % total(j:j+n-1) + &
                rx % xs(t) % value
 
+          ! Calculate nu-photon total cross section
+          do k = 1, size(rx % products)
+            if (rx % products(k) % particle == PHOTON) then
+              do l = 1, n
+                this % sum_xs(t) % nu_photon_total(l+j-1) = &
+                     this % sum_xs(t) % nu_photon_total(l+j-1) + &
+                     rx % xs(t) % value(l) * rx % products(k) % &
+                     yield % evaluate(this % grid(t) % energy(l+j-1))
+              end do
+            end if
+          end do
+
           ! Add contribution to absorption cross section
           if (is_disappearance(rx % MT)) then
             this % sum_xs(t) % absorption(j:j+n-1) = this % sum_xs(t) % &
@@ -565,10 +583,6 @@ contains
             this % sum_xs(t) % absorption(j:j+n-1) = this % sum_xs(t) % &
                  absorption(j:j+n-1) + rx % xs(t) % value
 
-            ! If total fission reaction is present, there's no need to store the
-            ! reaction cross-section since it was copied to this % fission
-            if (rx % MT == N_FISSION) deallocate(rx % xs(t) % value)
-
             ! Keep track of this reaction for easy searching later
             if (t == 1) then
               i_fission = i_fission + 1
@@ -690,6 +704,72 @@ contains
 
   end function nuclide_nu
 
+!===============================================================================
+! COMPUTE_NUCLIDE_NU_PHOTON_TOTAL is an interface to compute the number of
+! photons produced
+!===============================================================================
+
+  pure function compute_nuclide_nu_photon_total(this, E, t, i_log_union) result(nu_photon_total)
+    class(Nuclide), intent(in) :: this
+    real(8),        intent(in) :: E
+    integer,        intent(in) :: t
+    integer,        intent(in) :: i_log_union
+    real(8)                    :: rx_xs
+    real(8)                    :: nu_photon_total
+    real(8)                    :: f
+    integer                    :: m, j, k
+    integer                    :: i_grid, i_low, i_high
+
+    associate (grid => this % grid(t), xs => this % sum_xs(t))
+      ! Determine the energy grid index using a logarithmic mapping to
+      ! reduce the energy range over which a binary search needs to be
+      ! performed
+
+      if (E < grid % energy(1)) then
+        i_grid = 1
+      elseif (E > grid % energy(size(grid % energy))) then
+        i_grid = size(grid % energy) - 1
+      else
+        ! Determine bounding indices based on which equal log-spaced
+        ! interval the energy is in
+        i_low  = grid % grid_index(i_log_union)
+        i_high = grid % grid_index(i_log_union + 1) + 1
+
+        ! Perform binary search over reduced range
+        i_grid = binary_search(grid % energy(i_low:i_high), &
+             i_high - i_low + 1, E) + i_low - 1
+      end if
+
+      ! check for rare case where two energy points are the same
+      if (grid % energy(i_grid) == grid % energy(i_grid + 1)) &
+           i_grid = i_grid + 1
+
+      ! calculate interpolation factor
+      f = (E - grid % energy(i_grid)) / &
+           (grid % energy(i_grid + 1) - grid % energy(i_grid))
+    end associate
+
+    nu_photon_total = ZERO
+
+    ! Calculate nu-photon total cross section
+    do m = 1, size(this % reactions)
+      associate (rx => this % reactions(m))
+        j = rx % xs(t) % threshold
+        do k = 1, size(rx % products)
+          if (rx % products(k) % particle == PHOTON) then
+            if (i_grid >= j) then
+              rx_xs = (ONE - f) * rx % xs(t) % value(i_grid - j + 1) &
+                   + f * rx % xs(t) % value(i_grid - j + 2)
+              nu_photon_total = nu_photon_total + rx_xs * &
+                   rx % products(k) % yield % evaluate(E)
+            end if
+          end if
+        end do
+      end associate
+    end do
+
+  end function compute_nuclide_nu_photon_total
+
   subroutine nuclide_init_grid(this, E_min, E_max, M)
     class(Nuclide), intent(inout) :: this
     real(8), intent(in) :: E_min           ! Minimum energy in MeV
diff --git a/src/physics.F90 b/src/physics.F90
index 758219083..8fc3a501a 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -113,6 +113,9 @@ contains
       end if
     end if
 
+    ! Create secondary photons
+    call sample_secondary_photons(p, i_nuclide)
+
     ! If survival biasing is being used, the following subroutine adjusts the
     ! weight of the particle. Otherwise, it checks to see if absorption occurs
 
@@ -421,6 +424,59 @@ contains
 
   end subroutine sample_fission
 
+!===============================================================================
+! SAMPLE_PHOTON_PRODUCT
+!===============================================================================
+
+  subroutine sample_photon_product(i_nuclide, E, i_reaction, i_product)
+    integer, intent(in)  :: i_nuclide  ! index in nuclides array
+    real(8), intent(in)  :: E          ! energy of neutron
+    integer, intent(out) :: i_reaction ! index in nuc % reactions array
+    integer, intent(out) :: i_product  ! index in nuc % reactions array
+
+    integer :: i_grid
+    integer :: i_temp
+    integer :: threshold
+    real(8) :: f
+    real(8) :: prob
+    real(8) :: cutoff
+    real(8) :: yield
+    type(Nuclide), pointer :: nuc
+
+    ! Get pointer to nuclide
+    nuc => nuclides(i_nuclide)
+
+    ! Get grid index and interpolation factor and sample proton production cdf
+    i_temp = micro_xs(i_nuclide) % index_temp
+    i_grid = micro_xs(i_nuclide) % index_grid
+    f      = micro_xs(i_nuclide) % interp_factor
+    cutoff = prn() * micro_xs(i_nuclide) % nu_photon_total
+    prob   = ZERO
+
+    ! Loop through each reaction type
+    REACTION_LOOP: do i_reaction = 1, size(nuc % reactions)
+      associate (rx => nuc % reactions(i_reaction))
+        do i_product = 1, size(rx % products)
+          if (rx % products(i_product) % particle == PHOTON) then
+
+            threshold = rx % xs(i_temp) % threshold
+
+            ! if energy is below threshold for this reaction, skip it
+            if (i_grid < threshold) cycle
+
+            ! add to cumulative probability
+            yield = rx % products(i_product) % yield % evaluate(E)
+            prob = prob + ((ONE - f) * rx % xs(i_temp) % value(i_grid - threshold + 1) &
+                 + f*(rx % xs(i_temp) % value(i_grid - threshold + 2))) * yield
+
+            if (prob > cutoff) exit REACTION_LOOP
+          end if
+        end do
+      end associate
+    end do REACTION_LOOP
+
+  end subroutine sample_photon_product
+
 !===============================================================================
 ! ABSORPTION
 !===============================================================================
@@ -1498,4 +1554,50 @@ contains
 
   end subroutine inelastic_scatter
 
+!===============================================================================
+! SAMPLE_SECONDARY_PHOTONS
+!===============================================================================
+
+  subroutine sample_secondary_photons(p, i_nuclide)
+    type(Particle), intent(inout) :: p
+    integer, intent(in)           :: i_nuclide
+
+    integer :: i_reaction   ! index in nuc % reactions array
+    integer :: i_product    ! index in nuc % reactions % products array
+    type(Reaction), pointer :: rx
+
+    real(8) :: nu_t
+    real(8) :: mu
+    real(8) :: E
+    real(8) :: uvw(3)
+    integer :: nu
+    integer :: i
+
+    ! Sample the number of photons produced
+    nu_t = micro_xs(i_nuclide) % nu_photon_total / micro_xs(i_nuclide) % total
+    if (prn() > nu_t - int(nu_t)) then
+      nu = int(nu_t)
+    else
+      nu = int(nu_t) + 1
+    end if
+
+    ! Sample each secondary photon
+    do i = 1, nu
+
+      ! Sample the reaction and product
+      call sample_photon_product(i_nuclide, p % E, i_reaction, i_product)
+      rx => nuclides(i_nuclide) % reactions(i_reaction)
+
+      ! Sample the outgoing energy and angle
+      call rx % products(i_product) % sample(p % E, E, mu)
+
+      ! Sample the new direction
+      uvw = rotate_angle(p % coord(1) % uvw, mu)
+
+      ! Create the secondary photon
+      !call p % create_secondary(uvw, E, PHOTON, run_CE=.true.)
+    end do
+
+  end subroutine sample_secondary_photons
+
 end module physics

From 20b1113f17b18a55bad59e5461badaf50f6e7f7c Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Sun, 2 Jul 2017 13:29:18 -0400
Subject: [PATCH 08/68] removed macroscopic nu_photon_total

---
 src/cross_section.F90 | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/cross_section.F90 b/src/cross_section.F90
index c16b1ee92..c3cf4cdf9 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -58,7 +58,6 @@ contains
     material_xs % absorption      = ZERO
     material_xs % fission         = ZERO
     material_xs % nu_fission      = ZERO
-    material_xs % nu_photon_total = ZERO
 
     ! Exit subroutine if material is void
     if (p % material == MATERIAL_VOID) return
@@ -138,10 +137,6 @@ contains
         ! Add contributions to material macroscopic nu-fission cross section
         material_xs % nu_fission = material_xs % nu_fission + &
              atom_density * micro_xs(i_nuclide) % nu_fission
-
-        ! Add contributions to material macroscopic nu-fission cross section
-        material_xs % nu_photon_total = material_xs % nu_photon_total + &
-             atom_density * micro_xs(i_nuclide) % nu_photon_total
       end do
     end associate
 

From b4f9badfdb78e6edb8fbf46fbb815fafc91ad4a1 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Sun, 2 Jul 2017 13:43:39 -0400
Subject: [PATCH 09/68] removed unnecessary adjustment of indent

---
 src/cross_section.F90 | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/cross_section.F90 b/src/cross_section.F90
index c3cf4cdf9..c0dc3b685 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -53,11 +53,11 @@ contains
     logical :: check_sab     ! should we check for S(a,b) table?
 
     ! Set all material macroscopic cross sections to zero
-    material_xs % total           = ZERO
-    material_xs % elastic         = ZERO
-    material_xs % absorption      = ZERO
-    material_xs % fission         = ZERO
-    material_xs % nu_fission      = ZERO
+    material_xs % total          = ZERO
+    material_xs % elastic        = ZERO
+    material_xs % absorption     = ZERO
+    material_xs % fission        = ZERO
+    material_xs % nu_fission     = ZERO
 
     ! Exit subroutine if material is void
     if (p % material == MATERIAL_VOID) return

From 5da591d36a442a45b6d2c5f5ddf6931bbaa3f037 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Mon, 3 Jul 2017 17:01:46 -0400
Subject: [PATCH 10/68] created script for adding photo data to
 cross_sections.xml and turned on photon transport

---
 openmc/data/library.py          | 23 ++++----
 scripts/openmc-get-nndc-data    |  9 ++++
 scripts/openmc-get-photo-endf71 | 93 +++++++++++++++++++++++++++++++++
 src/global.F90                  |  2 +-
 src/photon_physics.F90          |  2 +-
 src/physics.F90                 |  2 +-
 src/tracking.F90                |  4 +-
 7 files changed, 117 insertions(+), 18 deletions(-)
 create mode 100755 scripts/openmc-get-photo-endf71

diff --git a/openmc/data/library.py b/openmc/data/library.py
index 2f33743a6..5522bdc63 100644
--- a/openmc/data/library.py
+++ b/openmc/data/library.py
@@ -63,32 +63,29 @@ class DataLibrary(EqualityMixin):
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
 
-    def export_to_xml(self, path='cross_sections.xml'):
+    def export_to_xml(self, path='cross_sections.xml', append=False):
         """Export cross section data library to an XML file.
 
         Parameters
         ----------
         path : str
             Path to file to write. Defaults to 'cross_sections.xml'.
+        append : bool
+            Whether to append to an existing file, it if exists.
+            Defaults to False.
 
         """
-        root = ET.Element('cross_sections')
 
-        # Determine common directory for library paths
-        common_dir = os.path.dirname(os.path.commonprefix(
-            [lib['path'] for lib in self.libraries]))
-        if common_dir == '':
-            common_dir = '.'
-
-        directory = os.path.relpath(common_dir, os.path.dirname(path))
-        if directory != '.':
-            dir_element = ET.SubElement(root, "directory")
-            dir_element.text = directory
+        if append:
+            root = ET.parse(path).getroot()
+        else:
+            root = ET.Element('cross_sections')
 
         for library in self.libraries:
             lib_element = ET.SubElement(root, "library")
             lib_element.set('materials', ' '.join(library['materials']))
-            lib_element.set('path', os.path.relpath(library['path'], common_dir))
+            lib_element.set('path', os.path.relpath(library['path'],
+                                                    os.path.dirname(path)))
             lib_element.set('type', library['type'])
 
         # Clean the indentation to be user-readable
diff --git a/scripts/openmc-get-nndc-data b/scripts/openmc-get-nndc-data
index f1da2241a..43fa213a0 100755
--- a/scripts/openmc-get-nndc-data
+++ b/scripts/openmc-get-nndc-data
@@ -33,6 +33,8 @@ parser = argparse.ArgumentParser(
 )
 parser.add_argument('-b', '--batch', action='store_true',
                     help='supresses standard in')
+parser.add_argument('-p', '--photo', default='generate_true',
+                    help='Whether to include photo-atomic interaction data')
 args = parser.parse_args()
 
 
@@ -158,3 +160,10 @@ pwd = os.path.dirname(os.path.realpath(__file__))
 ace2hdf5 = os.path.join(pwd, 'openmc-ace-to-hdf5')
 subprocess.call([ace2hdf5, '-d', 'nndc_hdf5', '--fission_energy_release',
                  fer_file] + ace_files)
+
+# Generate photo interaction library files
+if args.photo == 'generate_true':
+    pwd = os.path.dirname(os.path.realpath(__file__))
+    photo_endf = os.path.join(pwd, 'openmc-get-photo-endf71')
+    subprocess.call([photo_endf, '-c', 'nndc_hdf5/cross_sections.xml'])
+
diff --git a/scripts/openmc-get-photo-endf71 b/scripts/openmc-get-photo-endf71
new file mode 100755
index 000000000..b2ee3bba2
--- /dev/null
+++ b/scripts/openmc-get-photo-endf71
@@ -0,0 +1,93 @@
+#!/usr/bin/env python
+
+from __future__ import print_function
+import os
+import shutil
+import zipfile
+import requests
+import argparse
+
+from io import BytesIO
+
+import openmc.data
+from openmc.data import ATOMIC_SYMBOL
+
+description = """
+Download ENDF/B-VII.1 ENDF data from IAEA for photo-atomic and atomic
+relaxation data and convert it to an HDF5 library for use with OpenMC.
+This data is used for photon transport in OpenMC.
+
+"""
+
+class CustomFormatter(argparse.ArgumentDefaultsHelpFormatter,
+                      argparse.RawDescriptionHelpFormatter):
+    pass
+
+parser = argparse.ArgumentParser(
+    description=description,
+    formatter_class=CustomFormatter
+)
+parser.add_argument('-c', '--cross-sections-file',
+                    help='cross_sections.xml file to append libraries to')
+args = parser.parse_args()
+
+base_url = 'http://www-nds.iaea.org/public/download-endf/ENDF-B-VII.1/'
+
+# ==============================================================================
+# DOWNLOAD FILES FROM IAEA SITE AND GENERATE HDF5 LIBRARY
+
+# Make photo and ard directories
+if not os.path.exists('photo'):
+    os.mkdir('photo')
+
+if not os.path.exists('photo_hdf5'):
+    os.mkdir('photo_hdf5')
+
+if not os.path.exists('ard'):
+    os.mkdir('ard')
+
+library = openmc.data.DataLibrary()
+
+for z in range(1,101):
+
+    element = ATOMIC_SYMBOL[z]
+    print('Extracting {} interaction data...'.format(element))
+
+    # Download photo files
+    if z < 100:
+        filename = 'photo/photo_{:02}00_{}-{}-0'.format(z, z, element)
+    else:
+        filename = 'photo/photo_{}20_{}-{}-0'.format(z-1, z, element)
+
+    url = base_url + filename + '.zip'
+    r = requests.get(url, stream=True)
+    zipfile.ZipFile(BytesIO(r.content)).extractall(path='photo')
+    photo_file = 'photo/' + element + '.dat'
+    shutil.move(filename + '.dat', photo_file)
+
+    # Download ard files
+    if z < 100:
+        filename = 'ard/ard_{:02}00_{}-{}-0'.format(z, z, element)
+    else:
+        filename = 'ard/ard_{}20_{}-{}-0'.format(z-1, z, element)
+
+    url = base_url + filename + '.zip'
+    r = requests.get(url, stream=True)
+    zipfile.ZipFile(BytesIO(r.content)).extractall(path='ard')
+    ard_file = 'ard/' + element + '.dat'
+    shutil.move(filename + '.dat', ard_file)
+
+    hdf5_file = 'photo_hdf5/' + element + '.h5'
+    if os.path.isfile(hdf5_file):
+        os.remove(hdf5_file)
+
+    f = openmc.data.IncidentPhoton.from_endf(photo_file, ard_file)
+    f.export_to_hdf5(hdf5_file)
+    library.register_file(hdf5_file)
+
+if args.cross_sections_file is not None:
+    path = args.cross_sections_file
+    library.export_to_xml(path, True)
+else:
+    path = 'photo_hdf5/cross_sections.xml'
+    library.export_to_xml(path)
diff --git a/src/global.F90 b/src/global.F90
index d9da251ba..6d7b93648 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -120,7 +120,7 @@ module global
   integer :: n_log_bins  ! number of bins for logarithmic grid
   real(8) :: log_spacing ! spacing on logarithmic grid
 
-  logical :: photon_transport = .false.
+  logical :: photon_transport = .true.
 
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 7b7244fe7..39ae89d2b 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -327,7 +327,7 @@ contains
     secondary = elm % shells(i_shell) % transition_subshells(2, i_transition)
 
     if (secondary == 0) then
-      ! Non-radiative trnasition -- Auger/Coster-Kronig effect
+      ! Non-radiative transition -- Auger/Coster-Kronig effect
 
       ! TODO: Create electron
       ! E_electron = transition_energy(i_transition)
diff --git a/src/physics.F90 b/src/physics.F90
index 8fc3a501a..e6d25cc45 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -1595,7 +1595,7 @@ contains
       uvw = rotate_angle(p % coord(1) % uvw, mu)
 
       ! Create the secondary photon
-      !call p % create_secondary(uvw, E, PHOTON, run_CE=.true.)
+      call p % create_secondary(uvw, E, PHOTON, run_CE=.true.)
     end do
 
   end subroutine sample_secondary_photons
diff --git a/src/tracking.F90 b/src/tracking.F90
index 7650f598a..ce513624d 100644
--- a/src/tracking.F90
+++ b/src/tracking.F90
@@ -135,7 +135,7 @@ contains
 
 
       ! Score track-length estimate of k-eff
-      if (run_mode == MODE_EIGENVALUE) then
+      if (run_mode == MODE_EIGENVALUE .and. p % type == NEUTRON) then
         global_tally_tracklength = global_tally_tracklength + p % wgt * &
              distance * material_xs % nu_fission
       end if
@@ -166,7 +166,7 @@ contains
         ! PARTICLE HAS COLLISION
 
         ! Score collision estimate of keff
-        if (run_mode == MODE_EIGENVALUE) then
+        if (run_mode == MODE_EIGENVALUE .and. p % type == NEUTRON) then
           global_tally_collision = global_tally_collision + p % wgt * &
                material_xs % nu_fission / material_xs % total
         end if

From 10c4113e82f3c943f23f2b16512311eafb929868 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Mon, 3 Jul 2017 23:00:57 -0400
Subject: [PATCH 11/68] added sampling of electron and positron particle types

---
 scripts/openmc-get-nndc-data |   2 +-
 src/constants.F90            |   8 ++-
 src/global.F90               |   3 +-
 src/input_xml.F90            |  28 ++++++++++
 src/physics.F90              | 104 +++++++++++++++++++++++++++++++----
 5 files changed, 130 insertions(+), 15 deletions(-)

diff --git a/scripts/openmc-get-nndc-data b/scripts/openmc-get-nndc-data
index 43fa213a0..8afd98cf7 100755
--- a/scripts/openmc-get-nndc-data
+++ b/scripts/openmc-get-nndc-data
@@ -113,7 +113,7 @@ for f in files:
 
 # Move ACE files down one level
 for filename in glob.glob('nndc/293.6K/ENDF-B-VII.1-neutron-293.6K/*'):
-    shutil.move(filename, 'nndc/293.6K/')
+    shutil.move(filename, 'nndc/293.6K/' + os.path.basename(filename))
 
 # ==============================================================================
 # FIX ZAID ASSIGNMENTS FOR VARIOUS S(A,B) TABLES
diff --git a/src/constants.F90 b/src/constants.F90
index 53253e23d..f3f73c7ba 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -179,7 +179,8 @@ module constants
   integer, parameter :: &
        NEUTRON  = 1, &
        PHOTON   = 2, &
-       ELECTRON = 3
+       ELECTRON = 3, &
+       POSITRON = 4
 
   ! Angular distribution type
   integer, parameter :: &
@@ -450,6 +451,11 @@ module constants
        MODE_PARTICLE    = 4, & ! Particle restart mode
        MODE_VOLUME      = 5    ! Volume calculation mode
 
+   ! Electron treatments
+   integer, parameter :: &
+       ELECTRON_LED     = 1, & ! Local Energy Deposition
+       ELECTRON_TTB     = 2    ! Thick Target Bremsstrahlung
+
   !=============================================================================
   ! CMFD CONSTANTS
 
diff --git a/src/global.F90 b/src/global.F90
index 6d7b93648..680fed2cb 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -121,6 +121,7 @@ module global
   real(8) :: log_spacing ! spacing on logarithmic grid
 
   logical :: photon_transport = .true.
+  integer :: electron_treatment = ELECTRON_LED
 
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES
@@ -313,7 +314,7 @@ module global
 
   logical :: survival_biasing = .false.
   real(8) :: weight_cutoff = 0.25_8
-  real(8) :: energy_cutoff(3) = [ZERO, 1000.0_8, ZERO]
+  real(8) :: energy_cutoff(4) = [ZERO, 1000.0_8, ZERO, ZERO]
   real(8) :: weight_survive = ONE
 
   ! ============================================================================
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 0dc1a90a8..26a39de28 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -267,6 +267,34 @@ contains
     ! Copy random number seed if specified
     if (check_for_node(root, "seed")) call get_node_value(root, "seed", seed)
 
+    ! Check for electron treatment
+    if (check_for_node(root, "electron_treatment")) then
+      call get_node_value(root, "electron_treatment", temp_str)
+      select case (to_lower(temp_str))
+      case ("LED")
+        electron_treatment = ELECTRON_LED
+      case ("TTB")
+        electron_treatment = ELECTRON_TTB
+      case default
+        call fatal_error("Unrecognized electron treatment: " // &
+             trim(temp_str) // ".")
+      end select
+    end if
+
+    ! Check for photon transport
+    if (check_for_node(root, "photon_transport")) then
+      call get_node_value(root, "photon_transport", temp_str)
+      select case (to_lower(temp_str))
+      case ("true")
+        photon_transport = .true.
+      case ("false")
+        photon_transport = .false.
+      case default
+        call fatal_error("Unrecognized photon transport: " // &
+             trim(temp_str) // ".")
+      end select
+    end if
+
     ! Number of bins for logarithmic grid
     if (check_for_node(root, "log_grid_bins")) then
       call get_node_value(root, "log_grid_bins", n_log_bins)
diff --git a/src/physics.F90 b/src/physics.F90
index e6d25cc45..410f9fcc2 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -46,8 +46,12 @@ contains
     ! Sample reaction for the material the particle is in
     if (p % type == NEUTRON) then
       call sample_neutron_reaction(p)
-    else
+    else if (p % type == PHOTON) then
       call sample_photon_reaction(p)
+    else if (p % type == ELECTRON) then
+      call sample_electron_reaction(p)
+    else if (p % type == POSITRON) then
+      call sample_positron_reaction(p)
     end if
 
     ! Kill particle if energy falls below cutoff
@@ -167,6 +171,8 @@ contains
     real(8) :: alpha_out    ! outgoing photon energy over electron rest mass
     real(8) :: mu           ! scattering cosine
     real(8) :: phi          ! azimuthal angle
+    real(8) :: E_electron   ! electron energy
+    real(8) :: uvw(3)       ! new direction
 
     ! Sample element within material
     i_element = sample_element(p)
@@ -219,9 +225,20 @@ contains
 
           prob = prob + xs
           if (prob > cutoff) then
-            ! TODO: Create electron
-            ! E_electron = p % E - elm % shells(i_shell) % binding_energy
+            E_electron = p % E - elm % shells(i_shell) % binding_energy
 
+            ! Sample angle isotropically
+            mu = TWO*prn() - ONE
+            phi = TWO*PI*prn()
+            uvw(1) = mu
+            uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+            uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+            ! Create secondary electron
+            call p % create_secondary(uvw, E_electron, ELECTRON, run_CE=.true.)
+
+            ! Allow electrons to fill orbital and produce auger electrons
+            ! and fluorescent photons
             call atomic_relaxation(p, elm, i_shell)
             p % event_MT = 533 + elm % shells(i_shell) % index_subshell
             p % alive = .false.
@@ -238,21 +255,84 @@ contains
       ! Sample angle isotropically
       mu = TWO*prn() - ONE
       phi = TWO*PI*prn()
-      p % coord(1) % uvw(1) = mu
-      p % coord(1) % uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
-      p % coord(1) % uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+      uvw(1) = mu
+      uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+      uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
 
-      ! Set energy
-      p % E = MASS_ELECTRON
+      ! Compute the kinetic energy of each particle
+      E_electron = HALF * (p % E - 2 * MASS_ELECTRON)
+
+      ! Create electron-positron pair traveling in opposite directions
+      call p % create_secondary( uvw, E_electron, ELECTRON, .true.)
+      call p % create_secondary(-uvw, E_electron, POSITRON, .true.)
       p % event_MT = PAIR_PROD
-
-      ! Create photon in opposite direction
-      call p % create_secondary(-p % coord(1) % uvw, MASS_ELECTRON, &
-           PHOTON, .true.)
+      p % alive = .false.
     end if
 
   end subroutine sample_photon_reaction
 
+!===============================================================================
+! SAMPLE_ELECTRON_REACTION terminates the particle and either deposits all
+! energy locally (electron_treatment = ELECTRON_LED) or creates secondary
+! bremsstrahlung photons from electron deflections with charged particles
+! (electron_treatment = ELECTRON_TTB).
+!===============================================================================
+
+  subroutine sample_electron_reaction(p)
+    type(Particle), intent(inout) :: p
+
+    ! TODO: create reaction types
+
+    if (electron_treatment == ELECTRON_TTB) then
+      ! TODO: implement thick-target bremsstrahlung model
+      call fatal_error("Thick-target bremsstrahlung treatment of electrons &
+           &is not yet implemented.")
+    end if
+
+    p % E = ZERO
+    p % alive = .false.
+
+  end subroutine sample_electron_reaction
+
+!===============================================================================
+! SAMPLE_POSITRON_REACTION terminates the particle and either deposits all
+! energy locally (electron_treatment = ELECTRON_LED) or creates secondary
+! bremsstrahlung photons from electron deflections with charged particles
+! (electron_treatment = ELECTRON_TTB). Two annihilation photons of energy
+! MASS_ELECTRON (0.511 MeV) are created and travel in opposite directions.
+!===============================================================================
+
+  subroutine sample_positron_reaction(p)
+    type(Particle), intent(inout) :: p
+
+    real(8) :: mu           ! scattering cosine
+    real(8) :: phi          ! azimuthal angle
+    real(8) :: uvw(3)       ! new direction
+
+    ! TODO: create reaction types
+
+    if (electron_treatment == ELECTRON_TTB) then
+      ! TODO: implement thick-target bremsstrahlung model
+      call fatal_error("Thick-target bremsstrahlung treatment of electrons &
+           &is not yet implemented.")
+    end if
+
+    ! Sample angle isotropically
+    mu = TWO*prn() - ONE
+    phi = TWO*PI*prn()
+    uvw(1) = mu
+    uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+    ! Create annihilation photon pair traveling in opposite directions
+    call p % create_secondary( uvw, MASS_ELECTRON, PHOTON, .true.)
+    call p % create_secondary(-uvw, MASS_ELECTRON, PHOTON, .true.)
+
+    p % E = ZERO
+    p % alive = .false.
+
+  end subroutine sample_positron_reaction
+
 !===============================================================================
 ! SAMPLE_NUCLIDE
 !===============================================================================

From ae0dd2be143bfffec7e0475b6555e482f7c09645 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Tue, 4 Jul 2017 17:33:18 -0400
Subject: [PATCH 12/68] added more energy deposition tallies and worked on
 photoelectric rxn treatment

---
 src/constants.F90      |  10 +-
 src/endf.F90           |  12 +++
 src/input_xml.F90      |  16 +++
 src/nuclide_header.F90 |  30 +++++-
 src/output.F90         |   6 ++
 src/photon_header.F90  |   1 +
 src/photon_physics.F90 |  60 ++++++-----
 src/physics.F90        |  17 ++--
 src/tally.F90          | 220 ++++++++++++++++++++++++++++++++++++++++-
 9 files changed, 333 insertions(+), 39 deletions(-)

diff --git a/src/constants.F90 b/src/constants.F90
index f3f73c7ba..907a3dbcc 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -318,7 +318,7 @@ module constants
        EVENT_ABSORB  =  2
 
   ! Tally score type
-  integer, parameter :: N_SCORE_TYPES = 24
+  integer, parameter :: N_SCORE_TYPES = 30
   integer, parameter :: &
        SCORE_FLUX               = -1,  & ! flux
        SCORE_TOTAL              = -2,  & ! total reaction rate
@@ -343,7 +343,13 @@ module constants
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
        SCORE_FISS_Q_PROMPT      = -22, & ! prompt fission Q-value
        SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
-       SCORE_DECAY_RATE         = -24    ! delayed neutron precursor decay rate
+       SCORE_FISS_Q_FRAGMENTS   = -24, & ! fragment fission Q-value
+       SCORE_FISS_Q_BETAS       = -25, & ! beta fission Q-value
+       SCORE_Q_ELASTIC          = -26, & ! elastic scatter Q-value
+       SCORE_Q_PHOTONS          = -27, & ! photon Q-value below threshold
+       SCORE_Q_ELECTRONS        = -28, & ! electron Q-value
+       SCORE_Q_POSITRONS        = -29, & ! positron Q-value
+       SCORE_DECAY_RATE         = -30    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported
   integer, parameter :: MAX_ANG_ORDER = 10
diff --git a/src/endf.F90 b/src/endf.F90
index f3c6b7089..e34ce3671 100644
--- a/src/endf.F90
+++ b/src/endf.F90
@@ -66,6 +66,18 @@ contains
       string = "fission-q-prompt"
     case (SCORE_FISS_Q_RECOV)
       string = "fission-q-recoverable"
+    case (SCORE_FISS_Q_FRAGMENTS)
+      string = "fission-q-fragments"
+    case (SCORE_FISS_Q_BETAS)
+      string = "fission-q-betas"
+    case (SCORE_Q_ELASTIC)
+      string = "q-elastic"
+    case (SCORE_Q_PHOTONS)
+      string = "q-photons"
+    case (SCORE_Q_ELECTRONS)
+      string = "q-electrons"
+    case (SCORE_Q_POSITRONS)
+      string = "q-positrons"
 
     ! Normal ENDF-based reactions
     case (TOTAL_XS)
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 26a39de28..59359ef11 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -3872,6 +3872,22 @@ contains
             t % score_bins(j) = SCORE_FISS_Q_PROMPT
           case ('fission-q-recoverable')
             t % score_bins(j) = SCORE_FISS_Q_RECOV
+          case ('fission-q-fragments')
+            t % score_bins(j) = SCORE_FISS_Q_FRAGMENTS
+          case ('fission-q-betas')
+            t % score_bins(j) = SCORE_FISS_Q_BETAS
+          case ('q-elastic')
+            t % score_bins(j) = SCORE_Q_ELASTIC
+            t % estimator = ESTIMATOR_ANALOG
+          case ('q-photons')
+            t % score_bins(j) = SCORE_Q_PHOTONS
+            t % estimator = ESTIMATOR_ANALOG
+          case ('q-electrons')
+            t % score_bins(j) = SCORE_Q_ELECTRONS
+            t % estimator = ESTIMATOR_ANALOG
+          case ('q-positrons')
+            t % score_bins(j) = SCORE_Q_POSITRONS
+            t % estimator = ESTIMATOR_ANALOG
           case ('current')
             t % score_bins(j) = SCORE_CURRENT
             t % type = TALLY_SURFACE_CURRENT
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index d6ad5f9f6..66b190607 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -92,8 +92,10 @@ module nuclide_header
                                        ! array; used at tally-time
 
     ! Fission energy release
-    class(Function1D), allocatable :: fission_q_prompt ! prompt neutrons, gammas
-    class(Function1D), allocatable :: fission_q_recov  ! neutrons, gammas, betas
+    class(Function1D), allocatable :: fission_q_prompt    ! fragments and prompt neutrons, gammas
+    class(Function1D), allocatable :: fission_q_recov     ! fragments, neutrons, gammas, betas
+    class(Function1D), allocatable :: fission_q_fragments ! fragments
+    class(Function1D), allocatable :: fission_q_betas     ! betas
 
   contains
     procedure :: clear => nuclide_clear
@@ -460,6 +462,18 @@ contains
         fer_dset = open_dataset(fer_group, 'q_recoverable')
         call this % fission_q_recov % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+
+        ! Read the fragment energy Q-value
+        allocate(Polynomial :: this % fission_q_fragments)
+        fer_dset = open_dataset(fer_group, 'fragments')
+        call this % fission_q_fragments % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+
+        ! Read the beta energy Q-value
+        allocate(Polynomial :: this % fission_q_betas)
+        fer_dset = open_dataset(fer_group, 'betas')
+        call this % fission_q_betas % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
       else if (temp_str == 'Tabulated1D') then
         ! Read the prompt Q-value
         allocate(Tabulated1D :: this % fission_q_prompt)
@@ -471,6 +485,18 @@ contains
         fer_dset = open_dataset(fer_group, 'q_recoverable')
         call this % fission_q_recov % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+
+        ! Read the fragment energy Q-value
+        allocate(Tabulated1D :: this % fission_q_fragments)
+        fer_dset = open_dataset(fer_group, 'fragments')
+        call this % fission_q_fragments % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+
+        ! Read the beta energy Q-value
+        allocate(Tabulated1D :: this % fission_q_betas)
+        fer_dset = open_dataset(fer_group, 'betas')
+        call this % fission_q_betas % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
       else
         call fatal_error('Unrecognized fission energy release format.')
       end if
diff --git a/src/output.F90 b/src/output.F90
index 828af717d..479fe6a49 100644
--- a/src/output.F90
+++ b/src/output.F90
@@ -751,6 +751,12 @@ contains
     score_names(abs(SCORE_INVERSE_VELOCITY))   = "Flux-Weighted Inverse Velocity"
     score_names(abs(SCORE_FISS_Q_PROMPT))      = "Prompt fission power"
     score_names(abs(SCORE_FISS_Q_RECOV))       = "Recoverable fission power"
+    score_names(abs(SCORE_FISS_Q_FRAGMENTS))   = "Fragment fission power"
+    score_names(abs(SCORE_FISS_Q_BETAS))       = "Beta fission power"
+    score_names(abs(SCORE_Q_ELASTIC))          = "Elastic scatter power"
+    score_names(abs(SCORE_Q_PHOTONS))          = "Photon energy deposition"
+    score_names(abs(SCORE_Q_ELECTRONS))        = "Electron energy deposition"
+    score_names(abs(SCORE_Q_POSITRONS))        = "Positron energy deposition"
 
     ! Create filename for tally output
     filename = trim(path_output) // "tallies.out"
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index a5cdd9791..2588f0948 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -209,6 +209,7 @@ contains
           this % shells(i) % transition_subshells(:,:) = int(matrix(1:2, :), 4)
           this % shells(i) % transition_energy(:) = matrix(3, :)
           this % shells(i) % transition_probability(:) = matrix(4, :)
+
           deallocate(matrix)
         end if
         call close_dataset(dset_id)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 39ae89d2b..3ce47c0da 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -305,13 +305,22 @@ contains
     integer :: secondary
     real(8) :: c
     real(8) :: rn
-    real(8) :: E
     real(8) :: mu
     real(8) :: phi
     real(8) :: uvw(3)
+    real(8) :: E
 
-    ! Check for no transitions
-    if (elm % shells(i_shell) % n_transitions == 0) return
+    ! If no transitions, assume fluorescent photon from captured free electron
+    if (elm % shells(i_shell) % n_transitions == 0) then
+      mu = TWO*prn() - ONE
+      phi = TWO*PI*prn()
+      uvw(1) = mu
+      uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+      uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+      E = elm % shells(i_shell) % binding_energy
+      call p % create_secondary(uvw, E, PHOTON, run_ce=.true.)
+      return
+    end if
 
     ! Sample transition
     rn = prn()
@@ -326,39 +335,36 @@ contains
     primary = elm % shells(i_shell) % transition_subshells(1, i_transition)
     secondary = elm % shells(i_shell) % transition_subshells(2, i_transition)
 
-    if (secondary == 0) then
+    ! Sample angle isotropically
+    mu = TWO*prn() - ONE
+    phi = TWO*PI*prn()
+    uvw(1) = mu
+    uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+    ! Get the transition energy
+    E = elm % shells(i_shell) % transition_energy(i_transition)
+
+    if (secondary /= 0) then
       ! Non-radiative transition -- Auger/Coster-Kronig effect
 
-      ! TODO: Create electron
-      ! E_electron = transition_energy(i_transition)
+      ! Create auger electron
+      call p % create_secondary(uvw, E, ELECTRON, run_ce=.true.)
 
-      ! Fill secondary (higher) hole first
-      if (elm % shell_dict % has_key(secondary)) then
-        i_hole = elm % shell_dict % get_key(secondary)
-        call atomic_relaxation(p, elm, i_hole)
-      end if
+      ! Fill hole left by emitted auger electron
+      i_hole = elm % shell_dict % get_key(secondary)
+      call atomic_relaxation(p, elm, i_hole)
     else
       ! Radiative transition -- get X-ray energy
-      E = elm % shells(i_shell) % transition_energy(i_transition)
 
-      if (E > ZERO) then
-        ! Sample angle isotropically for X-ray
-        mu = TWO*prn() - ONE
-        phi = TWO*PI*prn()
-        uvw(1) = mu
-        uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
-        uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+      ! Create fluorescent photon
+      call p % create_secondary(uvw, E, PHOTON, run_ce=.true.)
 
-        ! Create X-ray
-        call p % create_secondary(uvw, E, PHOTON, run_ce=.true.)
-      end if
     end if
 
-    ! Fill primary hole
-    if (elm % shell_dict % has_key(primary)) then
-      i_hole = elm % shell_dict % get_key(primary)
-      call atomic_relaxation(p, elm, i_hole)
-    end if
+    ! Fill hole created by electron transitioning to the photoelectron hole
+    i_hole = elm % shell_dict % get_key(primary)
+    call atomic_relaxation(p, elm, i_hole)
 
   end subroutine atomic_relaxation
 
diff --git a/src/physics.F90 b/src/physics.F90
index 410f9fcc2..88449ca8f 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -54,13 +54,6 @@ contains
       call sample_positron_reaction(p)
     end if
 
-    ! Kill particle if energy falls below cutoff
-    if (p % E < energy_cutoff(p % type)) then
-      p % alive = .false.
-      p % wgt = ZERO
-      p % last_wgt = ZERO
-    end if
-
     ! Display information about collision
     if (verbosity >= 10 .or. trace) then
       if (p % type == NEUTRON) then
@@ -174,6 +167,13 @@ contains
     real(8) :: E_electron   ! electron energy
     real(8) :: uvw(3)       ! new direction
 
+    ! Kill photon if below energy cutoff
+    if (p % E < energy_cutoff(PHOTON)) then
+      p % E = ZERO
+      p % alive = .false.
+      return
+    end if
+
     ! Sample element within material
     i_element = sample_element(p)
     p % event_nuclide = i_element
@@ -242,6 +242,8 @@ contains
             call atomic_relaxation(p, elm, i_shell)
             p % event_MT = 533 + elm % shells(i_shell) % index_subshell
             p % alive = .false.
+            p % E = ZERO
+
             return
           end if
         end do
@@ -267,6 +269,7 @@ contains
       call p % create_secondary(-uvw, E_electron, POSITRON, .true.)
       p % event_MT = PAIR_PROD
       p % alive = .false.
+      p % E = ZERO
     end if
 
   end subroutine sample_photon_reaction
diff --git a/src/tally.F90 b/src/tally.F90
index 14940551b..85bbaea80 100644
--- a/src/tally.F90
+++ b/src/tally.F90
@@ -115,8 +115,10 @@ contains
 
       select case(score_bin)
 
-
       case (SCORE_FLUX, SCORE_FLUX_YN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events score to a flux bin. We actually use a collision
           ! estimator in place of an analog one since there is no way to count
@@ -137,6 +139,9 @@ contains
 
 
       case (SCORE_TOTAL, SCORE_TOTAL_YN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events will score to the total reaction rate. We can just
           ! use the weight of the particle entering the collision as the
@@ -160,6 +165,8 @@ contains
 
       case (SCORE_INVERSE_VELOCITY)
 
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -192,6 +199,9 @@ contains
 
 
       case (SCORE_SCATTER, SCORE_SCATTER_N)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Skip any event where the particle didn't scatter
           if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -212,6 +222,9 @@ contains
 
 
       case (SCORE_SCATTER_PN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -225,6 +238,9 @@ contains
 
 
       case (SCORE_SCATTER_YN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -238,6 +254,9 @@ contains
 
 
       case (SCORE_NU_SCATTER, SCORE_NU_SCATTER_N)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -262,6 +281,9 @@ contains
 
 
       case (SCORE_NU_SCATTER_PN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -289,6 +311,9 @@ contains
 
 
       case (SCORE_NU_SCATTER_YN)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -316,6 +341,9 @@ contains
 
 
       case (SCORE_ABSORPTION)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing) then
             ! No absorption events actually occur if survival biasing is on --
@@ -339,6 +367,9 @@ contains
 
 
       case (SCORE_FISSION)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing) then
             ! No fission events occur if survival biasing is on -- need to
@@ -370,11 +401,15 @@ contains
 
 
       case (SCORE_NU_FISSION)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing .or. p % fission) then
             if (t % find_filter(FILTER_ENERGYOUT) > 0) then
               ! Normally, we only need to make contributions to one scoring
               ! bin. However, in the case of fission, since multiple fission
+
               ! neutrons were emitted with different energies, multiple
               ! outgoing energy bins may have been scored to. The following
               ! logic treats this special case and results to multiple bins
@@ -413,6 +448,9 @@ contains
 
 
       case (SCORE_PROMPT_NU_FISSION)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -484,6 +522,8 @@ contains
 
       case (SCORE_DELAYED_NU_FISSION)
 
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -683,6 +723,8 @@ contains
 
       case (SCORE_DECAY_RATE)
 
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -969,6 +1011,9 @@ contains
         end if
 
       case (SCORE_KAPPA_FISSION)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Determine kappa-fission cross section on the fly. The ENDF standard
         ! (ENDF-102) states that MT 18 stores the fission energy as the Q_value
         ! (fission(1))
@@ -1036,10 +1081,16 @@ contains
         end if
 
       case (SCORE_EVENTS)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         ! Simply count number of scoring events
         score = ONE
 
       case (ELASTIC)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Check if event MT matches
           if (p % event_MT /= ELASTIC) cycle SCORE_LOOP
@@ -1054,6 +1105,9 @@ contains
         end if
 
       case (SCORE_FISS_Q_PROMPT)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         score = ZERO
 
         if (t % estimator == ESTIMATOR_ANALOG) then
@@ -1114,6 +1168,9 @@ contains
         end if
 
       case (SCORE_FISS_Q_RECOV)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
         score = ZERO
 
         if (t % estimator == ESTIMATOR_ANALOG) then
@@ -1173,6 +1230,166 @@ contains
           end if
         end if
 
+      case (SCORE_FISS_Q_FRAGMENTS)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
+        score = ZERO
+
+        if (t % estimator == ESTIMATOR_ANALOG) then
+          if (survival_biasing) then
+            ! No fission events occur if survival biasing is on -- need to
+            ! calculate fraction of absorptions that would have resulted in
+            ! fission scaled by Q-value
+            associate (nuc => nuclides(p % event_nuclide))
+              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
+                   allocated(nuc % fission_q_fragments)) then
+                score = p % absorb_wgt &
+                     * nuc % fission_q_fragments % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+              end if
+            end associate
+          else
+            ! Skip any non-absorption events
+            if (p % event == EVENT_SCATTER) cycle SCORE_LOOP
+            ! All fission events will contribute, so again we can use
+            ! particle's weight entering the collision as the estimate for
+            ! the fission energy production rate
+            associate (nuc => nuclides(p % event_nuclide))
+              if (allocated(nuc % fission_q_fragments)) then
+                score = p % last_wgt &
+                     * nuc % fission_q_fragments % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+              end if
+            end associate
+          end if
+
+        else
+          if (t % estimator == ESTIMATOR_COLLISION) then
+            E = p % last_E
+          else
+            E = p % E
+          end if
+
+          if (i_nuclide > 0) then
+            if (allocated(nuclides(i_nuclide) % fission_q_fragments)) then
+              score = micro_xs(i_nuclide) % fission * atom_density * flux &
+                      * nuclides(i_nuclide) % fission_q_fragments % evaluate(E)
+            end if
+          else
+            if (p % material /= MATERIAL_VOID) then
+              do l = 1, materials(p % material) % n_nuclides
+                atom_density_ = materials(p % material) % atom_density(l)
+                i_nuc = materials(p % material) % nuclide(l)
+                if (allocated(nuclides(i_nuc) % fission_q_fragments)) then
+                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
+                          * flux &
+                          * nuclides(i_nuc) % fission_q_fragments % evaluate(E)
+                end if
+              end do
+            end if
+          end if
+        end if
+
+      case (SCORE_FISS_Q_BETAS)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
+        score = ZERO
+
+        if (t % estimator == ESTIMATOR_ANALOG) then
+          if (survival_biasing) then
+            ! No fission events occur if survival biasing is on -- need to
+            ! calculate fraction of absorptions that would have resulted in
+            ! fission scaled by Q-value
+            associate (nuc => nuclides(p % event_nuclide))
+              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
+                   allocated(nuc % fission_q_betas)) then
+                score = p % absorb_wgt &
+                     * nuc % fission_q_betas % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+              end if
+            end associate
+          else
+            ! Skip any non-absorption events
+            if (p % event == EVENT_SCATTER) cycle SCORE_LOOP
+            ! All fission events will contribute, so again we can use
+            ! particle's weight entering the collision as the estimate for
+            ! the fission energy production rate
+            associate (nuc => nuclides(p % event_nuclide))
+              if (allocated(nuc % fission_q_betas)) then
+                score = p % last_wgt &
+                     * nuc % fission_q_betas % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+              end if
+            end associate
+          end if
+
+        else
+          if (t % estimator == ESTIMATOR_COLLISION) then
+            E = p % last_E
+          else
+            E = p % E
+          end if
+
+          if (i_nuclide > 0) then
+            if (allocated(nuclides(i_nuclide) % fission_q_betas)) then
+              score = micro_xs(i_nuclide) % fission * atom_density * flux &
+                      * nuclides(i_nuclide) % fission_q_betas % evaluate(E)
+            end if
+          else
+            if (p % material /= MATERIAL_VOID) then
+              do l = 1, materials(p % material) % n_nuclides
+                atom_density_ = materials(p % material) % atom_density(l)
+                i_nuc = materials(p % material) % nuclide(l)
+                if (allocated(nuclides(i_nuc) % fission_q_betas)) then
+                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
+                          * flux &
+                          * nuclides(i_nuc) % fission_q_betas % evaluate(E)
+                end if
+              end do
+            end if
+          end if
+        end if
+
+      case (SCORE_Q_ELASTIC)
+
+        if (p % type /= NEUTRON) cycle SCORE_LOOP
+
+        ! Skip any non-elastic scatter events
+        if (p % event_MT /= ELASTIC) cycle SCORE_LOOP
+
+        score = p % wgt * (p % last_E - p % E)
+
+      case (SCORE_Q_PHOTONS)
+
+        if (p % type /= PHOTON) cycle SCORE_LOOP
+
+        ! Skip if energy above cutoff
+        if (p % last_E > energy_cutoff(PHOTON)) cycle SCORE_LOOP
+
+        score = p % wgt * p % last_E
+
+      case (SCORE_Q_ELECTRONS)
+
+        if (p % type /= ELECTRON) cycle SCORE_LOOP
+
+        if (electron_treatment == ELECTRON_LED) then
+          score = p % wgt * p % last_E
+        end if
+
+      case (SCORE_Q_POSITRONS)
+
+        if (p % type /= POSITRON) cycle SCORE_LOOP
+
+        if (electron_treatment == ELECTRON_LED) then
+          score = p % wgt * p % last_E
+        end if
+
       case default
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Any other score is assumed to be a MT number. Thus, we just need
@@ -1378,6 +1595,7 @@ contains
 
 
       case (SCORE_FLUX, SCORE_FLUX_YN)
+
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events score to a flux bin. We actually use a collision
           ! estimator in place of an analog one since there is no way to count

From bb61ff78d270b44cb9731af2cec91e14693dcd3a Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Tue, 4 Jul 2017 18:33:33 -0400
Subject: [PATCH 13/68] fixed issue with sampling distance to collison for
 electrons and positrons

---
 src/cross_section.F90 | 25 +++++++++++--------------
 src/tracking.F90      |  5 +++--
 2 files changed, 14 insertions(+), 16 deletions(-)

diff --git a/src/cross_section.F90 b/src/cross_section.F90
index c0dc3b685..817a87444 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -27,6 +27,17 @@ contains
   subroutine calculate_xs(p)
     type(Particle), intent(inout) :: p
 
+    ! Set all material macroscopic cross sections to zero
+    material_xs % total           = ZERO
+    material_xs % elastic         = ZERO
+    material_xs % absorption      = ZERO
+    material_xs % fission         = ZERO
+    material_xs % nu_fission      = ZERO
+    material_xs % coherent        = ZERO
+    material_xs % incoherent      = ZERO
+    material_xs % photoelectric   = ZERO
+    material_xs % pair_production = ZERO
+
     if (p % type == NEUTRON) then
       call calculate_neutron_xs(p)
     elseif (p % type == PHOTON) then
@@ -52,13 +63,6 @@ contains
     real(8) :: atom_density  ! atom density of a nuclide
     logical :: check_sab     ! should we check for S(a,b) table?
 
-    ! Set all material macroscopic cross sections to zero
-    material_xs % total          = ZERO
-    material_xs % elastic        = ZERO
-    material_xs % absorption     = ZERO
-    material_xs % fission        = ZERO
-    material_xs % nu_fission     = ZERO
-
     ! Exit subroutine if material is void
     if (p % material == MATERIAL_VOID) return
 
@@ -595,13 +599,6 @@ contains
     integer :: i_element     ! index into elements array
     real(8) :: atom_density  ! atom density of a nuclide
 
-    ! Set all material macroscopic cross sections to zero
-    material_xs % total           = ZERO
-    material_xs % coherent        = ZERO
-    material_xs % incoherent      = ZERO
-    material_xs % photoelectric   = ZERO
-    material_xs % pair_production = ZERO
-
     ! Exit subroutine if material is void
     if (p % material == MATERIAL_VOID) return
 
diff --git a/src/tracking.F90 b/src/tracking.F90
index ce513624d..1f56462b7 100644
--- a/src/tracking.F90
+++ b/src/tracking.F90
@@ -114,7 +114,9 @@ contains
            lattice_translation, next_level)
 
       ! Sample a distance to collision
-      if (material_xs % total == ZERO) then
+      if (p % type == ELECTRON .or. p % type == POSITRON) then
+        d_collision = ZERO
+      else if (material_xs % total == ZERO) then
         d_collision = INFINITY
       else
         d_collision = -log(prn()) / material_xs % total
@@ -133,7 +135,6 @@ contains
         call score_tracklength_tally(p, distance)
       end if
 
-
       ! Score track-length estimate of k-eff
       if (run_mode == MODE_EIGENVALUE .and. p % type == NEUTRON) then
         global_tally_tracklength = global_tally_tracklength + p % wgt * &

From 58db9d4a08ffb4b51e2e7a0871916a259fed60d0 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Tue, 4 Jul 2017 21:40:38 -0400
Subject: [PATCH 14/68] turned on samping of secondary photons only if photon
 transport on

---
 src/physics.F90 | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/physics.F90 b/src/physics.F90
index 88449ca8f..96903f54b 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -111,7 +111,9 @@ contains
     end if
 
     ! Create secondary photons
-    call sample_secondary_photons(p, i_nuclide)
+    if (photon_transport) then
+      call sample_secondary_photons(p, i_nuclide)
+    end if
 
     ! If survival biasing is being used, the following subroutine adjusts the
     ! weight of the particle. Otherwise, it checks to see if absorption occurs

From 064ff464aff7210e408bd37418c412e9f07e0a1b Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Tue, 4 Jul 2017 23:10:26 -0400
Subject: [PATCH 15/68] fixed issues with using a mesh filter and reading in
 U234 xs

---
 src/nuclide_header.F90 | 45 +++++++++++++++++++++++++++++++-----------
 src/tally_filter.F90   |  6 ++++++
 2 files changed, 39 insertions(+), 12 deletions(-)

diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 66b190607..716c48206 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -452,6 +452,7 @@ contains
       fer_dset = open_dataset(fer_group, 'q_prompt')
       call read_attribute(temp_str, fer_dset, 'type')
       if (temp_str == 'Polynomial') then
+
         ! Read the prompt Q-value
         allocate(Polynomial :: this % fission_q_prompt)
         call this % fission_q_prompt % from_hdf5(fer_dset)
@@ -463,18 +464,8 @@ contains
         call this % fission_q_recov % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
 
-        ! Read the fragment energy Q-value
-        allocate(Polynomial :: this % fission_q_fragments)
-        fer_dset = open_dataset(fer_group, 'fragments')
-        call this % fission_q_fragments % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-
-        ! Read the beta energy Q-value
-        allocate(Polynomial :: this % fission_q_betas)
-        fer_dset = open_dataset(fer_group, 'betas')
-        call this % fission_q_betas % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
       else if (temp_str == 'Tabulated1D') then
+
         ! Read the prompt Q-value
         allocate(Tabulated1D :: this % fission_q_prompt)
         call this % fission_q_prompt % from_hdf5(fer_dset)
@@ -485,12 +476,42 @@ contains
         fer_dset = open_dataset(fer_group, 'q_recoverable')
         call this % fission_q_recov % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission energy release format.')
+      end if
+
+      fer_dset = open_dataset(fer_group, 'fragments')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+
+        ! Read the fragment energy Q-value
+        allocate(Polynomial :: this % fission_q_fragments)
+        fer_dset = open_dataset(fer_group, 'fragments')
+        call this % fission_q_fragments % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+
+      else if (temp_str == 'Tabulated1D') then
 
         ! Read the fragment energy Q-value
         allocate(Tabulated1D :: this % fission_q_fragments)
         fer_dset = open_dataset(fer_group, 'fragments')
         call this % fission_q_fragments % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission fragment energy release format.')
+      end if
+
+      fer_dset = open_dataset(fer_group, 'betas')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+
+        ! Read the beta energy Q-value
+        allocate(Polynomial :: this % fission_q_betas)
+        fer_dset = open_dataset(fer_group, 'betas')
+        call this % fission_q_betas % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+
+      else if (temp_str == 'Tabulated1D') then
 
         ! Read the beta energy Q-value
         allocate(Tabulated1D :: this % fission_q_betas)
@@ -498,7 +519,7 @@ contains
         call this % fission_q_betas % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
       else
-        call fatal_error('Unrecognized fission energy release format.')
+        call fatal_error('Unrecognized beta energy release format.')
       end if
       call close_group(fer_group)
     end if
diff --git a/src/tally_filter.F90 b/src/tally_filter.F90
index dfb89d433..a34b76fc1 100644
--- a/src/tally_filter.F90
+++ b/src/tally_filter.F90
@@ -313,6 +313,12 @@ contains
       ! Compute the length of the entire track.
       total_distance = sqrt(sum((xyz1 - xyz0)**2))
 
+      ! Check if particle has moved
+      if (total_distance == ZERO) then
+        next_bin = current_bin
+        return
+      end if
+
       if (current_bin == NO_BIN_FOUND) then
         ! We are looking for the first valid mesh bin.  Check to see if the
         ! particle starts inside the mesh.

From 836a9836098b0fc79097ae96805b40abf6fc2063 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Wed, 5 Jul 2017 09:05:23 -0400
Subject: [PATCH 16/68] fixed typo in library.py

---
 openmc/data/library.py | 2 +-
 src/photon_header.F90  | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/openmc/data/library.py b/openmc/data/library.py
index 5522bdc63..baf8f6ae0 100644
--- a/openmc/data/library.py
+++ b/openmc/data/library.py
@@ -71,7 +71,7 @@ class DataLibrary(EqualityMixin):
         path : str
             Path to file to write. Defaults to 'cross_sections.xml'.
         append : bool
-            Whether to append to an existing file, it if exists.
+            Whether to append to an existing file, if it exists.
             Defaults to False.
 
         """
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 2588f0948..a5cdd9791 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -209,7 +209,6 @@ contains
           this % shells(i) % transition_subshells(:,:) = int(matrix(1:2, :), 4)
           this % shells(i) % transition_energy(:) = matrix(3, :)
           this % shells(i) % transition_probability(:) = matrix(4, :)
-
           deallocate(matrix)
         end if
         call close_dataset(dset_id)

From 8da0636ab827b1d409425080aa81ef215b738be6 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 09:32:02 -0400
Subject: [PATCH 17/68] added particle filter and addressed PR comments

---
 openmc/filter.py                |  40 ++-
 openmc/settings.py              |  26 +-
 scripts/openmc-get-photo-endf71 |  58 ++--
 src/constants.F90               |  32 +-
 src/cross_section.F90           |  13 +-
 src/global.F90                  |   3 +-
 src/input_xml.F90               | 118 ++++++--
 src/nuclide_header.F90          | 232 +++++++--------
 src/output.F90                  |  20 +-
 src/physics.F90                 |  66 +++--
 src/tally.F90                   | 506 +++++++++++++++-----------------
 src/tally_filter.F90            |  65 ++++
 src/tracking.F90                |  10 +-
 13 files changed, 687 insertions(+), 502 deletions(-)

diff --git a/openmc/filter.py b/openmc/filter.py
index 90f749668..d971163ee 100644
--- a/openmc/filter.py
+++ b/openmc/filter.py
@@ -17,7 +17,7 @@ from .mixin import IDManagerMixin
 
 _FILTER_TYPES = ['universe', 'material', 'cell', 'cellborn', 'surface',
                  'mesh', 'energy', 'energyout', 'mu', 'polar', 'azimuthal',
-                 'distribcell', 'delayedgroup', 'energyfunction']
+                 'distribcell', 'delayedgroup', 'energyfunction', 'particle']
 
 _CURRENT_NAMES = {1:  'x-min out', 2:  'x-min in',
                   3:  'x-max out', 4:  'x-max in',
@@ -26,6 +26,7 @@ _CURRENT_NAMES = {1:  'x-min out', 2:  'x-min in',
                   9:  'z-min out', 10: 'z-min in',
                   11: 'z-max out', 12: 'z-max in'}
 
+_PARTICLE_IDS = {'neutron': 1, 'photon': 2, 'electron': 3, 'positron': 4}
 
 class FilterMeta(ABCMeta):
     def __new__(cls, name, bases, namespace, **kwargs):
@@ -549,6 +550,43 @@ class MaterialFilter(WithIDFilter):
         self._smart_set_bins(bins, openmc.Material)
 
 
+class ParticleFilter(WithIDFilter):
+    """Bins tally event locations based on the Particle type.
+
+    Parameters
+    ----------
+    bins : Str, Integral, or iterable thereof
+        The Particles to tally. Either str with particle type or their
+        Integral ID numbers can be used with IDs listed in _PARTICLE_IDS.
+    filter_id : int
+        Unique identifier for the filter
+
+    Attributes
+    ----------
+    bins : Iterable of Integral
+        openmc.Materi IDs.
+    id : int
+        Unique identifier for the filter
+    num_bins : Integral
+        The number of filter bins
+    stride : Integral
+        The number of filter, nuclide and score bins within each of this
+        filter's bins.
+
+    """
+    @property
+    def bins(self):
+        return self._bins
+
+    @bins.setter
+    def bins(self, bins):
+        bins = np.atleast_1d(bins)
+        cv.check_iterable_type('filter bins', bins, str)
+        bins = np.atleast_1d([b if isinstance(b, Integral) else _PARTICLE_IDS[b]
+                              for b in bins])
+        self._bins = bins
+
+
 class CellFilter(WithIDFilter):
     """Bins tally event locations based on the Cell they occured in.
 
diff --git a/openmc/settings.py b/openmc/settings.py
index 658dd8642..84f77312d 100644
--- a/openmc/settings.py
+++ b/openmc/settings.py
@@ -38,12 +38,13 @@ class Settings(object):
         calculations to find the path to the XML cross section file.
     cutoff : dict
         Dictionary defining weight cutoff and energy cutoff. The dictionary may
-        have three keys, 'weight', 'weight_avg' and 'energy'. Value for 'weight'
+        have six keys, 'weight', 'weight_avg', 'energy_neutron', 'energy_photon',
+        'energy_electron', and 'energy_positron'. Value for 'weight'
         should be a float indicating weight cutoff below which particle undergo
         Russian roulette. Value for 'weight_avg' should be a float indicating
         weight assigned to particles that are not killed after Russian
         roulette. Value of energy should be a float indicating energy in eV
-        below which particle will be killed.
+        below which particle type will be killed.
     energy_mode : {'continuous-energy', 'multi-group'}
         Set whether the calculation should be continuous-energy or multi-group.
     entropy_mesh : openmc.Mesh
@@ -79,6 +80,8 @@ class Settings(object):
         :tallies: Whether the 'tallies.out' file should be written (bool)
     particles : int
         Number of particles per generation
+    photon_transport : bool
+        Whether to use photon transport.
     ptables : bool
         Determine whether probability tables are used.
     resonance_scattering : dict
@@ -183,6 +186,7 @@ class Settings(object):
         self._confidence_intervals = None
         self._cross_sections = None
         self._multipole_library = None
+        self._photon_transport = None
         self._ptables = None
         self._run_cmfd = None
         self._seed = None
@@ -286,6 +290,10 @@ class Settings(object):
     def ptables(self):
         return self._ptables
 
+    @property
+    def photon_transport(self):
+        return self._photon_transport
+
     @property
     def run_cmfd(self):
         return self._run_cmfd
@@ -548,6 +556,11 @@ class Settings(object):
         cv.check_type('multipole library', multipole_library, string_types)
         self._multipole_library = multipole_library
 
+    @photon_transport.setter
+    def photon_transport(self, photon_transport):
+        cv.check_type('photon transport', photon_transport, bool)
+        self._photon_transport = photon_transport
+
     @ptables.setter
     def ptables(self, ptables):
         cv.check_type('probability tables', ptables, bool)
@@ -583,7 +596,8 @@ class Settings(object):
                 cv.check_type('average survival weight', cutoff[key], Real)
                 cv.check_greater_than('average survival weight',
                                       cutoff[key], 0.0)
-            elif key in ['energy', 'energy_photon']:
+            elif key in ['energy_neutron', 'energy_photon', 'energy_electron',
+                         'energy_positron']:
                 cv.check_type('energy cutoff', cutoff[key], Real)
                 cv.check_greater_than('energy cutoff', cutoff[key], 0.0)
             else:
@@ -922,6 +936,11 @@ class Settings(object):
             element = ET.SubElement(root, "multipole_library")
             element.text = str(self._multipole_library)
 
+    def _create_photon_transport_subelement(self, root):
+        if self._photon_transport is not None:
+            element = ET.SubElement(root, "photon_transport")
+            element.text = str(self._photon_transport).lower()
+
     def _create_ptables_subelement(self, root):
         if self._ptables is not None:
             element = ET.SubElement(root, "ptables")
@@ -1112,6 +1131,7 @@ class Settings(object):
         self._create_multipole_library_subelement(root_element)
         self._create_energy_mode_subelement(root_element)
         self._create_max_order_subelement(root_element)
+        self._create_photon_transport_subelement(root_element)
         self._create_ptables_subelement(root_element)
         self._create_run_cmfd_subelement(root_element)
         self._create_seed_subelement(root_element)
diff --git a/scripts/openmc-get-photo-endf71 b/scripts/openmc-get-photo-endf71
index b2ee3bba2..7fd06a0a2 100755
--- a/scripts/openmc-get-photo-endf71
+++ b/scripts/openmc-get-photo-endf71
@@ -2,6 +2,7 @@
 
 from __future__ import print_function
 import os
+import sys
 import shutil
 import zipfile
 import requests
@@ -31,57 +32,48 @@ parser.add_argument('-c', '--cross-sections-file',
                     help='cross_sections.xml file to append libraries to')
 args = parser.parse_args()
 
-base_url = 'http://www-nds.iaea.org/public/download-endf/ENDF-B-VII.1/'
+base_url = 'http://www.nndc.bnl.gov/endf/b7.1/zips/'
+files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
 
 # ==============================================================================
-# DOWNLOAD FILES FROM IAEA SITE AND GENERATE HDF5 LIBRARY
-
-# Make photo and ard directories
-if not os.path.exists('photo'):
-    os.mkdir('photo')
+# DOWNLOAD FILES FROM NNDC SITE
 
 if not os.path.exists('photo_hdf5'):
     os.mkdir('photo_hdf5')
 
-if not os.path.exists('ard'):
-    os.mkdir('ard')
-
 library = openmc.data.DataLibrary()
 
-for z in range(1,101):
+filesComplete = []
+for f in files:
+
+    # Establish connection to URL
+    print('Downloading {}...'.format(f))
+    url = base_url + f
+    r = requests.get(url, stream=True)
+    zipfile.ZipFile(BytesIO(r.content)).extractall()
+
+# ==============================================================================
+# GENERATE HDF5 LIBRARY
+
+for z in range(1, 101):
 
     element = ATOMIC_SYMBOL[z]
     print('Extracting {} interaction data...'.format(element))
 
-    # Download photo files
-    if z < 100:
-        filename = 'photo/photo_{:02}00_{}-{}-0'.format(z, z, element)
-    else:
-        filename = 'photo/photo_{}20_{}-{}-0'.format(z-1, z, element)
+    # Load files
+    filename = 'photoat/photoat-{:03}_{}_000.endf'.format(z, element)
+    photo_file = 'photoat/' + element + '.endf'
+    shutil.move(filename, photo_file)
 
-    url = base_url + filename + '.zip'
-    r = requests.get(url, stream=True)
-    zipfile.ZipFile(BytesIO(r.content)).extractall(path='photo')
-    photo_file = 'photo/' + element + '.dat'
-    shutil.move(filename + '.dat', photo_file)
-
-    # Download ard files
-    if z < 100:
-        filename = 'ard/ard_{:02}00_{}-{}-0'.format(z, z, element)
-    else:
-        filename = 'ard/ard_{}20_{}-{}-0'.format(z-1, z, element)
-
-    url = base_url + filename + '.zip'
-    r = requests.get(url, stream=True)
-    zipfile.ZipFile(BytesIO(r.content)).extractall(path='ard')
-    ard_file = 'ard/' + element + '.dat'
-    shutil.move(filename + '.dat', ard_file)
+    filename = 'atomic_relax/atom-{:03}_{}_000.endf'.format(z, element)
+    atom_file = 'atomic_relax/' + element + '.endf'
+    shutil.move(filename, atom_file)
 
     hdf5_file = 'photo_hdf5/' + element + '.h5'
     if os.path.isfile(hdf5_file):
         os.remove(hdf5_file)
 
-    f = openmc.data.IncidentPhoton.from_endf(photo_file, ard_file)
+    f = openmc.data.IncidentPhoton.from_endf(photo_file, atom_file)
     f.export_to_hdf5(hdf5_file)
     library.register_file(hdf5_file)
 
diff --git a/src/constants.F90 b/src/constants.F90
index 907a3dbcc..c04ecf1b2 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -318,7 +318,7 @@ module constants
        EVENT_ABSORB  =  2
 
   ! Tally score type
-  integer, parameter :: N_SCORE_TYPES = 30
+  integer, parameter :: N_SCORE_TYPES = 36
   integer, parameter :: &
        SCORE_FLUX               = -1,  & ! flux
        SCORE_TOTAL              = -2,  & ! total reaction rate
@@ -341,15 +341,21 @@ module constants
        SCORE_DELAYED_NU_FISSION = -19, & ! delayed neutron production rate
        SCORE_PROMPT_NU_FISSION  = -20, & ! prompt neutron production rate
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
-       SCORE_FISS_Q_PROMPT      = -22, & ! prompt fission Q-value
+       SCORE_HEATING            = -22, & ! prompt fission Q-value
        SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
-       SCORE_FISS_Q_FRAGMENTS   = -24, & ! fragment fission Q-value
-       SCORE_FISS_Q_BETAS       = -25, & ! beta fission Q-value
-       SCORE_Q_ELASTIC          = -26, & ! elastic scatter Q-value
-       SCORE_Q_PHOTONS          = -27, & ! photon Q-value below threshold
-       SCORE_Q_ELECTRONS        = -28, & ! electron Q-value
-       SCORE_Q_POSITRONS        = -29, & ! positron Q-value
-       SCORE_DECAY_RATE         = -30    ! delayed neutron precursor decay rate
+       SCORE_FISS_Q_PROMPT      = -24, & ! recoverable fission Q-value
+       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, & ! recoverable fission Q-value
+       SCORE_FISS_Q_DELAYED_NEUTRONS = -26, & ! recoverable fission Q-value
+       SCORE_FISS_Q_FRAGMENTS   = -27, & ! recoverable fission Q-value
+       SCORE_FISS_Q_BETAS       = -28, & ! recoverable fission Q-value
+       SCORE_FISS_Q_PROMPT_PHOTONS = -29, & ! recoverable fission Q-value
+       SCORE_FISS_Q_DELAYED_PHOTONS = -30, & ! recoverable fission Q-value
+       SCORE_FISS_Q_NEUTRINOS   = -31, & ! recoverable fission Q-value
+       SCORE_Q_PHOTONS          = -32, & ! recoverable fission Q-value
+       SCORE_Q_ELECTRONS        = -33, & ! recoverable fission Q-value
+       SCORE_Q_POSITRONS        = -34, & ! recoverable fission Q-value
+       SCORE_Q_ELASTIC          = -35, & ! recoverable fission Q-value
+       SCORE_DECAY_RATE         = -36    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported
   integer, parameter :: MAX_ANG_ORDER = 10
@@ -372,7 +378,7 @@ module constants
   integer, parameter :: NO_BIN_FOUND = -1
 
   ! Tally filter and map types
-  integer, parameter :: N_FILTER_TYPES = 14
+  integer, parameter :: N_FILTER_TYPES = 15
   integer, parameter :: &
        FILTER_UNIVERSE       = 1,  &
        FILTER_MATERIAL       = 2,  &
@@ -387,7 +393,8 @@ module constants
        FILTER_POLAR          = 11, &
        FILTER_AZIMUTHAL      = 12, &
        FILTER_DELAYEDGROUP   = 13, &
-       FILTER_ENERGYFUNCTION = 14
+       FILTER_ENERGYFUNCTION = 14, &
+       FILTER_PARTICLE       = 15
 
   ! Mesh types
   integer, parameter :: &
@@ -431,12 +438,13 @@ module constants
   ! ============================================================================
   ! RANDOM NUMBER STREAM CONSTANTS
 
-  integer, parameter :: N_STREAMS = 5
+  integer, parameter :: N_STREAMS = 6
   integer, parameter :: STREAM_TRACKING   = 1
   integer, parameter :: STREAM_TALLIES    = 2
   integer, parameter :: STREAM_SOURCE     = 3
   integer, parameter :: STREAM_URR_PTABLE = 4
   integer, parameter :: STREAM_VOLUME     = 5
+  integer, parameter :: STREAM_PHOTON     = 6
 
   ! ============================================================================
   ! MISCELLANEOUS CONSTANTS
diff --git a/src/cross_section.F90 b/src/cross_section.F90
index 817a87444..325f1ed84 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -263,7 +263,7 @@ contains
           ! Initialize nuclide cross-sections to zero
           micro_xs(i_nuclide) % fission         = ZERO
           micro_xs(i_nuclide) % nu_fission      = ZERO
-          micro_xs(i_nuclide) % nu_photon_total = ZERO
+          micro_xs(i_nuclide) % photon_prod     = ZERO
 
           ! Calculate microscopic nuclide total cross section
           micro_xs(i_nuclide) % total = (ONE - f) * xs % total(i_grid) &
@@ -277,9 +277,9 @@ contains
           micro_xs(i_nuclide) % absorption = (ONE - f) * xs % absorption( &
                i_grid) + f * xs % absorption(i_grid + 1)
 
-          ! Calculate microscopic nuclide nu-photon total cross section
-          micro_xs(i_nuclide) % nu_photon_total = (ONE - f) * xs % &
-               nu_photon_total(i_grid) + f * xs % nu_photon_total(i_grid + 1)
+          ! Calculate microscopic nuclide photon production cross section
+          micro_xs(i_nuclide) % photon_prod = (ONE - f) * xs % &
+               photon_prod(i_grid) + f * xs % photon_prod(i_grid + 1)
 
           if (nuc % fissionable) then
             ! Calculate microscopic nuclide total cross section
@@ -573,11 +573,6 @@ contains
       micro_xs(i_nuclide) % fission = fission
       micro_xs(i_nuclide) % total = elastic + inelastic + capture + fission
 
-      ! Set the nu-photon production cross section
-      i_grid = int(log(E/energy_min_neutron)/log_spacing)
-      micro_xs(i_nuclide) % nu_photon_total = &
-           nuc % compute_nu_photon_total(E, i_temp, i_grid)
-
       ! Determine nu-fission cross section
       if (nuc % fissionable) then
         micro_xs(i_nuclide) % nu_fission = nuc % nu(E, EMISSION_TOTAL) * &
diff --git a/src/global.F90 b/src/global.F90
index 680fed2cb..28ff57cc6 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -59,6 +59,7 @@ module global
   type(DictIntInt) :: lattice_dict
   type(DictIntInt) :: surface_dict
   type(DictIntInt) :: material_dict
+  type(DictIntInt) :: particle_dict
   type(DictIntInt) :: mesh_dict
   type(DictIntInt) :: filter_dict
   type(DictIntInt) :: tally_dict
@@ -120,7 +121,7 @@ module global
   integer :: n_log_bins  ! number of bins for logarithmic grid
   real(8) :: log_spacing ! spacing on logarithmic grid
 
-  logical :: photon_transport = .true.
+  logical :: photon_transport = .false.
   integer :: electron_treatment = ELECTRON_LED
 
   ! ============================================================================
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 59359ef11..34b14cdde 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -271,9 +271,9 @@ contains
     if (check_for_node(root, "electron_treatment")) then
       call get_node_value(root, "electron_treatment", temp_str)
       select case (to_lower(temp_str))
-      case ("LED")
+      case ("led")
         electron_treatment = ELECTRON_LED
-      case ("TTB")
+      case ("ttb")
         electron_treatment = ELECTRON_TTB
       case default
         call fatal_error("Unrecognized electron treatment: " // &
@@ -283,16 +283,12 @@ contains
 
     ! Check for photon transport
     if (check_for_node(root, "photon_transport")) then
-      call get_node_value(root, "photon_transport", temp_str)
-      select case (to_lower(temp_str))
-      case ("true")
-        photon_transport = .true.
-      case ("false")
-        photon_transport = .false.
-      case default
-        call fatal_error("Unrecognized photon transport: " // &
-             trim(temp_str) // ".")
-      end select
+      call get_node_value(root, "photon_transport", photon_transport)
+
+      if (.not. run_CE) then
+        call fatal_error("Photon transport is not currently supported &
+             &in Multi-group mode")
+      end if
     end if
 
     ! Number of bins for logarithmic grid
@@ -626,12 +622,18 @@ contains
       if (check_for_node(node_cutoff, "weight_avg")) then
         call get_node_value(node_cutoff, "weight_avg", weight_survive)
       end if
-      if (check_for_node(node_cutoff, "energy")) then
-        call get_node_value(node_cutoff, "energy", energy_cutoff(1))
+      if (check_for_node(node_cutoff, "energy_neutron")) then
+        call get_node_value(node_cutoff, "energy_neutron", energy_cutoff(1))
       end if
       if (check_for_node(node_cutoff, "energy_photon")) then
         call get_node_value(node_cutoff, "energy_photon", energy_cutoff(2))
       end if
+      if (check_for_node(node_cutoff, "energy_electron")) then
+        call get_node_value(node_cutoff, "energy_electron", energy_cutoff(3))
+      end if
+      if (check_for_node(node_cutoff, "energy_positron")) then
+        call get_node_value(node_cutoff, "energy_positron", energy_cutoff(4))
+      end if
     end if
 
     ! Particle trace
@@ -3067,13 +3069,9 @@ contains
 
       ! Determine number of bins
       select case(temp_str)
-      case ("energy", "energyout", "mu", "polar", "azimuthal")
-        if (.not. check_for_node(node_filt, "bins")) then
-          call fatal_error("Bins not set in filter " // trim(to_str(filter_id)))
-        end if
-        n_words = node_word_count(node_filt, "bins")
-      case ("mesh", "universe", "material", "cell", "distribcell", &
-            "cellborn", "surface", "delayedgroup")
+      case ("energy", "energyout", "mu", "polar", "azimuthal", &
+           "mesh", "universe", "material", "cell", "distribcell", &
+           "cellborn", "surface", "delayedgroup", "particle")
         if (.not. check_for_node(node_filt, "bins")) then
           call fatal_error("Bins not set in filter " // trim(to_str(filter_id)))
         end if
@@ -3127,6 +3125,17 @@ contains
           call get_node_array(node_filt, "bins", filt % materials)
         end select
 
+      case ('particle')
+        ! Allocate and declare the filter type
+        allocate(ParticleFilter :: f % obj)
+        select type (filt => f % obj)
+        type is (ParticleFilter)
+          ! Allocate and store bins
+          filt % n_bins = n_words
+          allocate(filt % particles(n_words))
+          call get_node_array(node_filt, "bins", filt % particles)
+        end select
+
       case ('universe')
         ! Allocate and declare the filter type
         allocate(UniverseFilter :: f % obj)
@@ -3465,6 +3474,8 @@ contains
           t % find_filter(FILTER_CELLBORN) = j
         type is (MaterialFilter)
           t % find_filter(FILTER_MATERIAL) = j
+        type is (ParticleFilter)
+          t % find_filter(FILTER_PARTICLE) = j
         type is (UniverseFilter)
           t % find_filter(FILTER_UNIVERSE) = j
         type is (SurfaceFilter)
@@ -3872,22 +3883,32 @@ contains
             t % score_bins(j) = SCORE_FISS_Q_PROMPT
           case ('fission-q-recoverable')
             t % score_bins(j) = SCORE_FISS_Q_RECOV
+          case ('fission-q-prompt-neutrons')
+            t % score_bins(j) = SCORE_FISS_Q_PROMPT_NEUTRONS
+          case ('fission-q-delayed-neutrons')
+            t % score_bins(j) = SCORE_FISS_Q_DELAYED_NEUTRONS
           case ('fission-q-fragments')
             t % score_bins(j) = SCORE_FISS_Q_FRAGMENTS
           case ('fission-q-betas')
             t % score_bins(j) = SCORE_FISS_Q_BETAS
-          case ('q-elastic')
-            t % score_bins(j) = SCORE_Q_ELASTIC
-            t % estimator = ESTIMATOR_ANALOG
-          case ('q-photons')
-            t % score_bins(j) = SCORE_Q_PHOTONS
-            t % estimator = ESTIMATOR_ANALOG
+          case ('fission-q-prompt-photons')
+            t % score_bins(j) = SCORE_FISS_Q_PROMPT_PHOTONS
+          case ('fission-q-delayed-photons')
+            t % score_bins(j) = SCORE_FISS_Q_DELAYED_PHOTONS
+          case ('fission-q-neutrinos')
+            t % score_bins(j) = SCORE_FISS_Q_NEUTRINOS
           case ('q-electrons')
             t % score_bins(j) = SCORE_Q_ELECTRONS
             t % estimator = ESTIMATOR_ANALOG
           case ('q-positrons')
             t % score_bins(j) = SCORE_Q_POSITRONS
             t % estimator = ESTIMATOR_ANALOG
+          case ('q-elastic')
+            t % score_bins(j) = SCORE_Q_ELASTIC
+            t % estimator = ESTIMATOR_ANALOG
+          case ('heating')
+            t % score_bins(j) = SCORE_HEATING
+            t % estimator = ESTIMATOR_ANALOG
           case ('current')
             t % score_bins(j) = SCORE_CURRENT
             t % type = TALLY_SURFACE_CURRENT
@@ -4115,6 +4136,49 @@ contains
           end do
           j = j + n_bins
         end do
+
+        ! Check if tally is compatible with particle type
+        if (photon_transport) then
+          if (t % find_filter(FILTER_PARTICLE) == 0) then
+            do j = 1, n_scores
+              select case (t % score_bins(j))
+              case (SCORE_INVERSE_VELOCITY)
+                call fatal_error("Particle filter must be used with photon &
+                     &transport on and inverse velocity score")
+              case (SCORE_FLUX, SCORE_TOTAL, SCORE_SCATTER, SCORE_NU_SCATTER, &
+                   SCORE_SCATTER_N, SCORE_SCATTER_PN, SCORE_NU_SCATTER_PN, &
+                   SCORE_ABSORPTION, SCORE_FISSION, SCORE_NU_FISSION, &
+                   SCORE_CURRENT, SCORE_FLUX_YN, SCORE_SCATTER_YN, &
+                   SCORE_NU_SCATTER_YN, SCORE_EVENTS, SCORE_DELAYED_NU_FISSION, &
+                   SCORE_PROMPT_NU_FISSION, SCORE_DECAY_RATE)
+                call warning("Particle filter is not used with photon transport&
+                     & on and " // trim(to_str(t % score_bins(j))) // " score")
+              end select
+            end do
+          else
+            select type(filt => filters(t % find_filter(FILTER_PARTICLE)) % obj)
+            type is (ParticleFilter)
+              do l = 1, filt % n_bins
+                if (filt % particles(l) == ELECTRON .or. filt % particles(l) == POSITRON) then
+                  t % estimator = ESTIMATOR_ANALOG
+                end if
+              end do
+            end select
+          end if
+        else
+          if (t % find_filter(FILTER_PARTICLE) > 0) then
+            select type(filt => filters(t % find_filter(FILTER_PARTICLE)) % obj)
+            type is (ParticleFilter)
+              do l = 1, filt % n_bins
+                if (filt % bins % data(l) /= NEUTRON) then
+                  call warning("Particle filter other than NEUTRON used with &
+                       &photon transport turn off. All tallies for particle &
+                       &type " // trim(to_str(filt % bins % data(l))) // " will have no scores")
+                end if
+              end do
+            end select
+          end if
+        end if
       else
         call fatal_error("No <scores> specified on tally " &
              // trim(to_str(t % id)) // ".")
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 716c48206..84de722a7 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -5,7 +5,7 @@ module nuclide_header
 
   use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
-  use algorithm, only: sort, find, binary_search
+  use algorithm, only: sort, find
   use constants
   use dict_header, only: DictIntInt
   use endf,        only: reaction_name, is_fission, is_disappearance
@@ -43,7 +43,7 @@ module nuclide_header
     real(8), allocatable :: nu_fission(:)      ! neutron production
     real(8), allocatable :: absorption(:)      ! absorption (MT > 100)
     real(8), allocatable :: heating(:)         ! heating
-    real(8), allocatable :: nu_photon_total(:) ! photon production
+    real(8), allocatable :: photon_prod(:)     ! photon production
   end type SumXS
 
   type :: Nuclide
@@ -96,13 +96,17 @@ module nuclide_header
     class(Function1D), allocatable :: fission_q_recov     ! fragments, neutrons, gammas, betas
     class(Function1D), allocatable :: fission_q_fragments ! fragments
     class(Function1D), allocatable :: fission_q_betas     ! betas
+    class(Function1D), allocatable :: fission_q_neutrinos ! betas
+    class(Function1D), allocatable :: fission_q_delayed_neutrons ! betas
+    class(Function1D), allocatable :: fission_q_prompt_neutrons  ! betas
+    class(Function1D), allocatable :: fission_q_delayed_photons  ! betas
+    class(Function1D), allocatable :: fission_q_prompt_photons   ! betas
 
   contains
     procedure :: clear => nuclide_clear
     procedure :: from_hdf5 => nuclide_from_hdf5
     procedure :: init_grid => nuclide_init_grid
     procedure :: nu    => nuclide_nu
-    procedure :: compute_nu_photon_total => compute_nuclide_nu_photon_total
     procedure, private :: create_derived => nuclide_create_derived
   end type Nuclide
 
@@ -121,7 +125,7 @@ module nuclide_header
     real(8) :: absorption      ! microscopic absorption xs
     real(8) :: fission         ! microscopic fission xs
     real(8) :: nu_fission      ! microscopic production xs
-    real(8) :: nu_photon_total ! microscopic photon production xs
+    real(8) :: photon_prod     ! microscopic photon production xs
 
     ! Information for S(a,b) use
     integer :: index_sab          ! index in sab_tables (zero means no table)
@@ -148,7 +152,7 @@ module nuclide_header
     real(8) :: absorption      ! macroscopic absorption xs
     real(8) :: fission         ! macroscopic fission xs
     real(8) :: nu_fission      ! macroscopic production xs
-    real(8) :: nu_photon_total ! macroscopic photon production xs
+    real(8) :: photon_prod     ! macroscopic photon production xs
 
     ! Photon cross sections
     real(8) :: coherent        ! macroscopic coherent xs
@@ -448,79 +452,141 @@ contains
     if (object_exists(group_id, 'fission_energy_release')) then
       fer_group = open_group(group_id, 'fission_energy_release')
 
-      ! Check to see if this is polynomial or tabulated data
+      ! Q-PROMPT
       fer_dset = open_dataset(fer_group, 'q_prompt')
       call read_attribute(temp_str, fer_dset, 'type')
       if (temp_str == 'Polynomial') then
-
-        ! Read the prompt Q-value
         allocate(Polynomial :: this % fission_q_prompt)
         call this % fission_q_prompt % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
-
-        ! Read the recoverable energy Q-value
-        allocate(Polynomial :: this % fission_q_recov)
-        fer_dset = open_dataset(fer_group, 'q_recoverable')
-        call this % fission_q_recov % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-
       else if (temp_str == 'Tabulated1D') then
-
-        ! Read the prompt Q-value
         allocate(Tabulated1D :: this % fission_q_prompt)
         call this % fission_q_prompt % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission prompt energy release format.')
+      end if
 
-        ! Read the recoverable energy Q-value
-        allocate(Tabulated1D :: this % fission_q_recov)
-        fer_dset = open_dataset(fer_group, 'q_recoverable')
+      ! Q-RECOV
+      fer_dset = open_dataset(fer_group, 'q_recoverable')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_recov)
         call this % fission_q_recov % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_recov)
+        call this % fission_q_recov % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission recoverable energy release format.')
+      end if
+
+      ! Q-FRAGMENTS
+      fer_dset = open_dataset(fer_group, 'fragments')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_fragments)
+        call this % fission_q_fragments % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_fragments)
+        call this % fission_q_fragments % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission fragments energy release format.')
+      end if
+
+      ! Q-BETAS
+      fer_dset = open_dataset(fer_group, 'betas')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_betas)
+        call this % fission_q_betas % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_betas)
+        call this % fission_q_betas % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission betas energy release format.')
+      end if
+
+      ! Q-NEUTRINOS
+      fer_dset = open_dataset(fer_group, 'neutrinos')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_neutrinos)
+        call this % fission_q_neutrinos % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_neutrinos)
+        call this % fission_q_neutrinos % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission neutrinos energy release format.')
+      end if
+
+      ! Q-DELAYED-NEUTRONS
+      fer_dset = open_dataset(fer_group, 'delayed_neutrons')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_delayed_neutrons)
+        call this % fission_q_delayed_neutrons % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_delayed_neutrons)
+        call this % fission_q_delayed_neutrons % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else
+        call fatal_error('Unrecognized fission delayed neutron energy release format.')
+      end if
+
+      ! Q-PROMPT-NEUTRONS
+      fer_dset = open_dataset(fer_group, 'prompt_neutrons')
+      call read_attribute(temp_str, fer_dset, 'type')
+      if (temp_str == 'Polynomial') then
+        allocate(Polynomial :: this % fission_q_prompt_neutrons)
+        call this % fission_q_prompt_neutrons % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
+      else if (temp_str == 'Tabulated1D') then
+        allocate(Tabulated1D :: this % fission_q_prompt_neutrons)
+        call this % fission_q_prompt_neutrons % from_hdf5(fer_dset)
+        call close_dataset(fer_dset)
       else
         call fatal_error('Unrecognized fission energy release format.')
       end if
 
-      fer_dset = open_dataset(fer_group, 'fragments')
+      ! Q-DELAYED-PHOTONS
+      fer_dset = open_dataset(fer_group, 'delayed_photons')
       call read_attribute(temp_str, fer_dset, 'type')
       if (temp_str == 'Polynomial') then
-
-        ! Read the fragment energy Q-value
-        allocate(Polynomial :: this % fission_q_fragments)
-        fer_dset = open_dataset(fer_group, 'fragments')
-        call this % fission_q_fragments % from_hdf5(fer_dset)
+        allocate(Polynomial :: this % fission_q_delayed_photons)
+        call this % fission_q_delayed_photons % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
-
       else if (temp_str == 'Tabulated1D') then
-
-        ! Read the fragment energy Q-value
-        allocate(Tabulated1D :: this % fission_q_fragments)
-        fer_dset = open_dataset(fer_group, 'fragments')
-        call this % fission_q_fragments % from_hdf5(fer_dset)
+        allocate(Tabulated1D :: this % fission_q_delayed_photons)
+        call this % fission_q_delayed_photons % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
       else
-        call fatal_error('Unrecognized fission fragment energy release format.')
+        call fatal_error('Unrecognized fission delayed photon energy release format.')
       end if
 
-      fer_dset = open_dataset(fer_group, 'betas')
+      ! Q-PROMPT-PHOTONS
+      fer_dset = open_dataset(fer_group, 'prompt_photons')
       call read_attribute(temp_str, fer_dset, 'type')
       if (temp_str == 'Polynomial') then
-
-        ! Read the beta energy Q-value
-        allocate(Polynomial :: this % fission_q_betas)
-        fer_dset = open_dataset(fer_group, 'betas')
-        call this % fission_q_betas % from_hdf5(fer_dset)
+        allocate(Polynomial :: this % fission_q_prompt_photons)
+        call this % fission_q_prompt_photons % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
-
       else if (temp_str == 'Tabulated1D') then
-
-        ! Read the beta energy Q-value
-        allocate(Tabulated1D :: this % fission_q_betas)
-        fer_dset = open_dataset(fer_group, 'betas')
-        call this % fission_q_betas % from_hdf5(fer_dset)
+        allocate(Tabulated1D :: this % fission_q_prompt_photons)
+        call this % fission_q_prompt_photons % from_hdf5(fer_dset)
         call close_dataset(fer_dset)
       else
-        call fatal_error('Unrecognized beta energy release format.')
+        call fatal_error('Unrecognized fission prompt photon energy release format.')
       end if
+
       call close_group(fer_group)
     end if
 
@@ -552,13 +618,13 @@ contains
       allocate(this % sum_xs(i) % fission(n_grid))
       allocate(this % sum_xs(i) % nu_fission(n_grid))
       allocate(this % sum_xs(i) % absorption(n_grid))
-      allocate(this % sum_xs(i) % nu_photon_total(n_grid))
+      allocate(this % sum_xs(i) % photon_prod(n_grid))
       this % sum_xs(i) % total(:) = ZERO
       this % sum_xs(i) % elastic(:) = ZERO
       this % sum_xs(i) % fission(:) = ZERO
       this % sum_xs(i) % nu_fission(:) = ZERO
       this % sum_xs(i) % absorption(:) = ZERO
-      this % sum_xs(i) % nu_photon_total(:) = ZERO
+      this % sum_xs(i) % photon_prod(:) = ZERO
     end do
 
     i_fission = 0
@@ -596,8 +662,8 @@ contains
           do k = 1, size(rx % products)
             if (rx % products(k) % particle == PHOTON) then
               do l = 1, n
-                this % sum_xs(t) % nu_photon_total(l+j-1) = &
-                     this % sum_xs(t) % nu_photon_total(l+j-1) + &
+                this % sum_xs(t) % photon_prod(l+j-1) = &
+                     this % sum_xs(t) % photon_prod(l+j-1) + &
                      rx % xs(t) % value(l) * rx % products(k) % &
                      yield % evaluate(this % grid(t) % energy(l+j-1))
               end do
@@ -751,72 +817,6 @@ contains
 
   end function nuclide_nu
 
-!===============================================================================
-! COMPUTE_NUCLIDE_NU_PHOTON_TOTAL is an interface to compute the number of
-! photons produced
-!===============================================================================
-
-  pure function compute_nuclide_nu_photon_total(this, E, t, i_log_union) result(nu_photon_total)
-    class(Nuclide), intent(in) :: this
-    real(8),        intent(in) :: E
-    integer,        intent(in) :: t
-    integer,        intent(in) :: i_log_union
-    real(8)                    :: rx_xs
-    real(8)                    :: nu_photon_total
-    real(8)                    :: f
-    integer                    :: m, j, k
-    integer                    :: i_grid, i_low, i_high
-
-    associate (grid => this % grid(t), xs => this % sum_xs(t))
-      ! Determine the energy grid index using a logarithmic mapping to
-      ! reduce the energy range over which a binary search needs to be
-      ! performed
-
-      if (E < grid % energy(1)) then
-        i_grid = 1
-      elseif (E > grid % energy(size(grid % energy))) then
-        i_grid = size(grid % energy) - 1
-      else
-        ! Determine bounding indices based on which equal log-spaced
-        ! interval the energy is in
-        i_low  = grid % grid_index(i_log_union)
-        i_high = grid % grid_index(i_log_union + 1) + 1
-
-        ! Perform binary search over reduced range
-        i_grid = binary_search(grid % energy(i_low:i_high), &
-             i_high - i_low + 1, E) + i_low - 1
-      end if
-
-      ! check for rare case where two energy points are the same
-      if (grid % energy(i_grid) == grid % energy(i_grid + 1)) &
-           i_grid = i_grid + 1
-
-      ! calculate interpolation factor
-      f = (E - grid % energy(i_grid)) / &
-           (grid % energy(i_grid + 1) - grid % energy(i_grid))
-    end associate
-
-    nu_photon_total = ZERO
-
-    ! Calculate nu-photon total cross section
-    do m = 1, size(this % reactions)
-      associate (rx => this % reactions(m))
-        j = rx % xs(t) % threshold
-        do k = 1, size(rx % products)
-          if (rx % products(k) % particle == PHOTON) then
-            if (i_grid >= j) then
-              rx_xs = (ONE - f) * rx % xs(t) % value(i_grid - j + 1) &
-                   + f * rx % xs(t) % value(i_grid - j + 2)
-              nu_photon_total = nu_photon_total + rx_xs * &
-                   rx % products(k) % yield % evaluate(E)
-            end if
-          end if
-        end do
-      end associate
-    end do
-
-  end function compute_nuclide_nu_photon_total
-
   subroutine nuclide_init_grid(this, E_min, E_max, M)
     class(Nuclide), intent(inout) :: this
     real(8), intent(in) :: E_min           ! Minimum energy in MeV
diff --git a/src/output.F90 b/src/output.F90
index 479fe6a49..14e69ac51 100644
--- a/src/output.F90
+++ b/src/output.F90
@@ -751,12 +751,18 @@ contains
     score_names(abs(SCORE_INVERSE_VELOCITY))   = "Flux-Weighted Inverse Velocity"
     score_names(abs(SCORE_FISS_Q_PROMPT))      = "Prompt fission power"
     score_names(abs(SCORE_FISS_Q_RECOV))       = "Recoverable fission power"
-    score_names(abs(SCORE_FISS_Q_FRAGMENTS))   = "Fragment fission power"
-    score_names(abs(SCORE_FISS_Q_BETAS))       = "Beta fission power"
-    score_names(abs(SCORE_Q_ELASTIC))          = "Elastic scatter power"
-    score_names(abs(SCORE_Q_PHOTONS))          = "Photon energy deposition"
-    score_names(abs(SCORE_Q_ELECTRONS))        = "Electron energy deposition"
-    score_names(abs(SCORE_Q_POSITRONS))        = "Positron energy deposition"
+    score_names(abs(SCORE_FISS_Q_PROMPT_NEUTRONS)) = "Prompt neutron power"
+    score_names(abs(SCORE_FISS_Q_DELAYED_NEUTRONS)) = "Delayed neutron power"
+    score_names(abs(SCORE_FISS_Q_FRAGMENTS))   = "Fission fragment power"
+    score_names(abs(SCORE_FISS_Q_BETAS))       = "Fission betas power"
+    score_names(abs(SCORE_FISS_Q_PROMPT_PHOTONS)) = "Prompt photon power"
+    score_names(abs(SCORE_FISS_Q_DELAYED_PHOTONS)) = "Delayed photon power"
+    score_names(abs(SCORE_FISS_Q_NEUTRINOS))   = "Fission neutrino power"
+    score_names(abs(SCORE_Q_PHOTONS))          = "Photon power"
+    score_names(abs(SCORE_Q_ELECTRONS))        = "Electron power"
+    score_names(abs(SCORE_Q_POSITRONS))        = "Positron power"
+    score_names(abs(SCORE_Q_ELASTIC))          = "Elastic scattering power"
+    score_names(abs(SCORE_HEATING))            = "Heating power"
 
     ! Create filename for tally output
     filename = trim(path_output) // "tallies.out"
@@ -910,6 +916,7 @@ contains
 
           indent = indent + 2
           k = 0
+
           do l = 1, t % n_user_score_bins
             k = k + 1
             score_index = score_index + 1
@@ -965,6 +972,7 @@ contains
             end select
             end associate
           end do
+
           indent = indent - 2
 
         end do
diff --git a/src/physics.F90 b/src/physics.F90
index 96903f54b..4bc4f609b 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -112,7 +112,9 @@ contains
 
     ! Create secondary photons
     if (photon_transport) then
+      call prn_set_stream(STREAM_PHOTON)
       call sample_secondary_photons(p, i_nuclide)
+      call prn_set_stream(STREAM_TRACKING)
     end if
 
     ! If survival biasing is being used, the following subroutine adjusts the
@@ -522,43 +524,50 @@ contains
     integer :: i_grid
     integer :: i_temp
     integer :: threshold
+    integer :: last_valid_reaction
+    integer :: last_valid_product
     real(8) :: f
     real(8) :: prob
     real(8) :: cutoff
     real(8) :: yield
-    type(Nuclide), pointer :: nuc
 
     ! Get pointer to nuclide
-    nuc => nuclides(i_nuclide)
+    associate (nuc => nuclides(i_nuclide))
 
-    ! Get grid index and interpolation factor and sample proton production cdf
-    i_temp = micro_xs(i_nuclide) % index_temp
-    i_grid = micro_xs(i_nuclide) % index_grid
-    f      = micro_xs(i_nuclide) % interp_factor
-    cutoff = prn() * micro_xs(i_nuclide) % nu_photon_total
-    prob   = ZERO
+      ! Get grid index and interpolation factor and sample proton production cdf
+      i_temp = micro_xs(i_nuclide) % index_temp
+      i_grid = micro_xs(i_nuclide) % index_grid
+      f      = micro_xs(i_nuclide) % interp_factor
+      cutoff = prn() * micro_xs(i_nuclide) % photon_prod
+      prob   = ZERO
 
-    ! Loop through each reaction type
-    REACTION_LOOP: do i_reaction = 1, size(nuc % reactions)
-      associate (rx => nuc % reactions(i_reaction))
-        do i_product = 1, size(rx % products)
-          if (rx % products(i_product) % particle == PHOTON) then
+      ! Loop through each reaction type
+      REACTION_LOOP: do i_reaction = 1, size(nuc % reactions)
+        associate (rx => nuc % reactions(i_reaction))
+          do i_product = 1, size(rx % products)
+            if (rx % products(i_product) % particle == PHOTON) then
 
-            threshold = rx % xs(i_temp) % threshold
+              threshold = rx % xs(i_temp) % threshold
 
-            ! if energy is below threshold for this reaction, skip it
-            if (i_grid < threshold) cycle
+              ! if energy is below threshold for this reaction, skip it
+              if (i_grid < threshold) cycle
 
-            ! add to cumulative probability
-            yield = rx % products(i_product) % yield % evaluate(E)
-            prob = prob + ((ONE - f) * rx % xs(i_temp) % value(i_grid - threshold + 1) &
-                 + f*(rx % xs(i_temp) % value(i_grid - threshold + 2))) * yield
+              ! add to cumulative probability
+              yield = rx % products(i_product) % yield % evaluate(E)
+              prob = prob + ((ONE - f) * rx % xs(i_temp) % value(i_grid - threshold + 1) &
+                   + f*(rx % xs(i_temp) % value(i_grid - threshold + 2))) * yield
 
-            if (prob > cutoff) exit REACTION_LOOP
-          end if
-        end do
-      end associate
-    end do REACTION_LOOP
+              if (prob > cutoff) return
+              last_valid_reaction = i_reaction
+              last_valid_product = i_product
+            end if
+          end do
+        end associate
+      end do REACTION_LOOP
+    end associate
+
+    i_reaction = last_valid_reaction
+    i_product = last_valid_product
 
   end subroutine sample_photon_product
 
@@ -1649,7 +1658,6 @@ contains
 
     integer :: i_reaction   ! index in nuc % reactions array
     integer :: i_product    ! index in nuc % reactions % products array
-    type(Reaction), pointer :: rx
 
     real(8) :: nu_t
     real(8) :: mu
@@ -1659,7 +1667,7 @@ contains
     integer :: i
 
     ! Sample the number of photons produced
-    nu_t = micro_xs(i_nuclide) % nu_photon_total / micro_xs(i_nuclide) % total
+    nu_t = micro_xs(i_nuclide) % photon_prod / micro_xs(i_nuclide) % total
     if (prn() > nu_t - int(nu_t)) then
       nu = int(nu_t)
     else
@@ -1671,10 +1679,10 @@ contains
 
       ! Sample the reaction and product
       call sample_photon_product(i_nuclide, p % E, i_reaction, i_product)
-      rx => nuclides(i_nuclide) % reactions(i_reaction)
 
       ! Sample the outgoing energy and angle
-      call rx % products(i_product) % sample(p % E, E, mu)
+      call nuclides(i_nuclide) % reactions(i_reaction) % products(i_product) &
+           % sample(p % E, E, mu)
 
       ! Sample the new direction
       uvw = rotate_angle(p % coord(1) % uvw, mu)
diff --git a/src/tally.F90 b/src/tally.F90
index 85bbaea80..43cd7068a 100644
--- a/src/tally.F90
+++ b/src/tally.F90
@@ -99,6 +99,7 @@ contains
     real(8) :: f                    ! interpolation factor
     real(8) :: score                ! analog tally score
     real(8) :: E                    ! particle energy
+    real(8) :: xs                   ! cross section
 
     i = 0
     SCORE_LOOP: do q = 1, t % n_user_score_bins
@@ -117,8 +118,6 @@ contains
 
       case (SCORE_FLUX, SCORE_FLUX_YN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events score to a flux bin. We actually use a collision
           ! estimator in place of an analog one since there is no way to count
@@ -130,7 +129,12 @@ contains
           else
             score = p % last_wgt
           end if
-          score = score / material_xs % total * flux
+
+          if (p % type == NEUTRON .or. p % type == PHOTON) then
+            score = score / material_xs % total * flux
+          else
+            score = ZERO
+          end if
 
         else
           ! For flux, we need no cross section
@@ -140,8 +144,6 @@ contains
 
       case (SCORE_TOTAL, SCORE_TOTAL_YN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events will score to the total reaction rate. We can just
           ! use the weight of the particle entering the collision as the
@@ -165,8 +167,6 @@ contains
 
       case (SCORE_INVERSE_VELOCITY)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -200,8 +200,6 @@ contains
 
       case (SCORE_SCATTER, SCORE_SCATTER_N)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Skip any event where the particle didn't scatter
           if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -223,8 +221,6 @@ contains
 
       case (SCORE_SCATTER_PN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -239,8 +235,6 @@ contains
 
       case (SCORE_SCATTER_YN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -255,8 +249,6 @@ contains
 
       case (SCORE_NU_SCATTER, SCORE_NU_SCATTER_N)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -282,8 +274,6 @@ contains
 
       case (SCORE_NU_SCATTER_PN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -312,8 +302,6 @@ contains
 
       case (SCORE_NU_SCATTER_YN)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -342,8 +330,6 @@ contains
 
       case (SCORE_ABSORPTION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing) then
             ! No absorption events actually occur if survival biasing is on --
@@ -368,7 +354,7 @@ contains
 
       case (SCORE_FISSION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing) then
@@ -402,7 +388,7 @@ contains
 
       case (SCORE_NU_FISSION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing .or. p % fission) then
@@ -449,7 +435,7 @@ contains
 
       case (SCORE_PROMPT_NU_FISSION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
@@ -522,7 +508,7 @@ contains
 
       case (SCORE_DELAYED_NU_FISSION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
@@ -723,7 +709,7 @@ contains
 
       case (SCORE_DECAY_RATE)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
@@ -1012,7 +998,7 @@ contains
 
       case (SCORE_KAPPA_FISSION)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         ! Determine kappa-fission cross section on the fly. The ENDF standard
         ! (ENDF-102) states that MT 18 stores the fission energy as the Q_value
@@ -1082,15 +1068,11 @@ contains
 
       case (SCORE_EVENTS)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         ! Simply count number of scoring events
         score = ONE
 
       case (ELASTIC)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Check if event MT matches
           if (p % event_MT /= ELASTIC) cycle SCORE_LOOP
@@ -1104,9 +1086,12 @@ contains
           end if
         end if
 
-      case (SCORE_FISS_Q_PROMPT)
+      case (SCORE_FISS_Q_PROMPT, SCORE_FISS_Q_RECOV, SCORE_FISS_Q_FRAGMENTS, &
+           SCORE_FISS_Q_PROMPT_NEUTRONS, SCORE_FISS_Q_DELAYED_NEUTRONS, &
+           SCORE_FISS_Q_PROMPT_PHOTONS, SCORE_FISS_Q_DELAYED_PHOTONS, &
+           SCORE_FISS_Q_NEUTRINOS, SCORE_FISS_Q_BETAS)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+        if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
         score = ZERO
 
@@ -1118,10 +1103,29 @@ contains
             associate (nuc => nuclides(p % event_nuclide))
               if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
                    allocated(nuc % fission_q_prompt)) then
-                score = p % absorb_wgt &
-                     * nuc % fission_q_prompt % evaluate(p % last_E) &
+                if (score_bin == SCORE_FISS_Q_PROMPT) then
+                  xs = nuc % fission_q_prompt % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_RECOV) then
+                  xs = nuc % fission_q_recov % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
+                  xs = nuc % fission_q_fragments % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
+                  xs = nuc % fission_q_prompt_neutrons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
+                  xs = nuc % fission_q_delayed_neutrons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
+                  xs = nuc % fission_q_prompt_photons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
+                  xs = nuc % fission_q_delayed_photons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
+                  xs = nuc % fission_q_neutrinos % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_BETAS) then
+                  xs = nuc % fission_q_betas % evaluate(p % last_E)
+                end if
+
+                score = p % absorb_wgt * xs * flux &
                      * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
+                     / micro_xs(p % event_nuclide) % absorption
               end if
             end associate
           else
@@ -1131,263 +1135,236 @@ contains
             ! particle's weight entering the collision as the estimate for
             ! the fission energy production rate
             associate (nuc => nuclides(p % event_nuclide))
+              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
+                   allocated(nuc % fission_q_prompt)) then
+
+                if (score_bin == SCORE_FISS_Q_PROMPT) then
+                  xs = nuc % fission_q_prompt % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_RECOV) then
+                  xs = nuc % fission_q_recov % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
+                  xs = nuc % fission_q_fragments % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
+                  xs = nuc % fission_q_prompt_neutrons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
+                  xs = nuc % fission_q_delayed_neutrons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
+                  xs = nuc % fission_q_prompt_photons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
+                  xs = nuc % fission_q_delayed_photons % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
+                  xs = nuc % fission_q_neutrinos % evaluate(p % last_E)
+                else if (score_bin == SCORE_FISS_Q_BETAS) then
+                  xs = nuc % fission_q_betas % evaluate(p % last_E)
+                end if
+
+                score = p % last_wgt * xs * flux &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption
+              end if
+            end associate
+          end if
+
+        else
+          if (t % estimator == ESTIMATOR_COLLISION) then
+            E = p % last_E
+          else
+            E = p % E
+          end if
+
+          if (i_nuclide > 0) then
+            associate (nuc => nuclides(i_nuclide))
               if (allocated(nuc % fission_q_prompt)) then
-                score = p % last_wgt &
-                     * nuc % fission_q_prompt % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
+
+                if (score_bin == SCORE_FISS_Q_PROMPT) then
+                  xs = nuc % fission_q_prompt % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_RECOV) then
+                  xs = nuc % fission_q_recov % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
+                  xs = nuc % fission_q_fragments % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
+                  xs = nuc % fission_q_prompt_neutrons % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
+                  xs = nuc % fission_q_delayed_neutrons % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
+                  xs = nuc % fission_q_prompt_photons % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
+                  xs = nuc % fission_q_delayed_photons % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
+                  xs = nuc % fission_q_neutrinos % evaluate(E)
+                else if (score_bin == SCORE_FISS_Q_BETAS) then
+                  xs = nuc % fission_q_betas % evaluate(E)
+                end if
+
+                score = micro_xs(i_nuclide) % fission * atom_density * flux * xs
               end if
             end associate
-          end if
-
-        else
-          if (t % estimator == ESTIMATOR_COLLISION) then
-            E = p % last_E
-          else
-            E = p % E
-          end if
-
-          if (i_nuclide > 0) then
-            if (allocated(nuclides(i_nuclide) % fission_q_prompt)) then
-              score = micro_xs(i_nuclide) % fission * atom_density * flux &
-                      * nuclides(i_nuclide) % fission_q_prompt % evaluate(E)
-            end if
           else
             if (p % material /= MATERIAL_VOID) then
               do l = 1, materials(p % material) % n_nuclides
                 atom_density_ = materials(p % material) % atom_density(l)
                 i_nuc = materials(p % material) % nuclide(l)
-                if (allocated(nuclides(i_nuc) % fission_q_prompt)) then
-                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
-                          * flux &
-                          * nuclides(i_nuc) % fission_q_prompt % evaluate(E)
-                end if
+
+                associate (nuc => nuclides(i_nuc))
+                  if (allocated(nuc % fission_q_prompt)) then
+
+                    if (score_bin == SCORE_FISS_Q_PROMPT) then
+                      xs = nuc % fission_q_prompt % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_RECOV) then
+                      xs = nuc % fission_q_recov % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
+                      xs = nuc % fission_q_fragments % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
+                      xs = nuc % fission_q_prompt_neutrons % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
+                      xs = nuc % fission_q_delayed_neutrons % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
+                      xs = nuc % fission_q_prompt_photons % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
+                      xs = nuc % fission_q_delayed_photons % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
+                      xs = nuc % fission_q_neutrinos % evaluate(E)
+                    else if (score_bin == SCORE_FISS_Q_BETAS) then
+                      xs = nuc % fission_q_betas % evaluate(E)
+                    end if
+
+                    score = score + micro_xs(i_nuc) % fission * atom_density_ &
+                         * flux * xs
+                  end if
+                end associate
               end do
             end if
           end if
         end if
 
-      case (SCORE_FISS_Q_RECOV)
+      case (SCORE_Q_ELECTRONS)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
-        score = ZERO
-
-        if (t % estimator == ESTIMATOR_ANALOG) then
-          if (survival_biasing) then
-            ! No fission events occur if survival biasing is on -- need to
-            ! calculate fraction of absorptions that would have resulted in
-            ! fission scaled by Q-value
-            associate (nuc => nuclides(p % event_nuclide))
-              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
-                   allocated(nuc % fission_q_recov)) then
-                score = p % absorb_wgt &
-                     * nuc % fission_q_recov % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          else
-            ! Skip any non-absorption events
-            if (p % event == EVENT_SCATTER) cycle SCORE_LOOP
-            ! All fission events will contribute, so again we can use
-            ! particle's weight entering the collision as the estimate for
-            ! the fission energy production rate
-            associate (nuc => nuclides(p % event_nuclide))
-              if (allocated(nuc % fission_q_recov)) then
-                score = p % last_wgt &
-                     * nuc % fission_q_recov % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          end if
-
-        else
-          if (t % estimator == ESTIMATOR_COLLISION) then
-            E = p % last_E
-          else
-            E = p % E
-          end if
-
-          if (i_nuclide > 0) then
-            if (allocated(nuclides(i_nuclide) % fission_q_recov)) then
-              score = micro_xs(i_nuclide) % fission * atom_density * flux &
-                      * nuclides(i_nuclide) % fission_q_recov % evaluate(E)
-            end if
-          else
-            if (p % material /= MATERIAL_VOID) then
-              do l = 1, materials(p % material) % n_nuclides
-                atom_density_ = materials(p % material) % atom_density(l)
-                i_nuc = materials(p % material) % nuclide(l)
-                if (allocated(nuclides(i_nuc) % fission_q_recov)) then
-                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
-                          * flux &
-                          * nuclides(i_nuc) % fission_q_recov % evaluate(E)
-                end if
-              end do
-            end if
-          end if
+        ! Electron energy deposition
+        if (p % type == ELECTRON .and. electron_treatment == ELECTRON_LED) then
+          score = p % last_wgt * p % last_E
         end if
 
-      case (SCORE_FISS_Q_FRAGMENTS)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
+      case (SCORE_Q_POSITRONS)
 
-        score = ZERO
-
-        if (t % estimator == ESTIMATOR_ANALOG) then
-          if (survival_biasing) then
-            ! No fission events occur if survival biasing is on -- need to
-            ! calculate fraction of absorptions that would have resulted in
-            ! fission scaled by Q-value
-            associate (nuc => nuclides(p % event_nuclide))
-              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
-                   allocated(nuc % fission_q_fragments)) then
-                score = p % absorb_wgt &
-                     * nuc % fission_q_fragments % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          else
-            ! Skip any non-absorption events
-            if (p % event == EVENT_SCATTER) cycle SCORE_LOOP
-            ! All fission events will contribute, so again we can use
-            ! particle's weight entering the collision as the estimate for
-            ! the fission energy production rate
-            associate (nuc => nuclides(p % event_nuclide))
-              if (allocated(nuc % fission_q_fragments)) then
-                score = p % last_wgt &
-                     * nuc % fission_q_fragments % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          end if
-
-        else
-          if (t % estimator == ESTIMATOR_COLLISION) then
-            E = p % last_E
-          else
-            E = p % E
-          end if
-
-          if (i_nuclide > 0) then
-            if (allocated(nuclides(i_nuclide) % fission_q_fragments)) then
-              score = micro_xs(i_nuclide) % fission * atom_density * flux &
-                      * nuclides(i_nuclide) % fission_q_fragments % evaluate(E)
-            end if
-          else
-            if (p % material /= MATERIAL_VOID) then
-              do l = 1, materials(p % material) % n_nuclides
-                atom_density_ = materials(p % material) % atom_density(l)
-                i_nuc = materials(p % material) % nuclide(l)
-                if (allocated(nuclides(i_nuc) % fission_q_fragments)) then
-                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
-                          * flux &
-                          * nuclides(i_nuc) % fission_q_fragments % evaluate(E)
-                end if
-              end do
-            end if
-          end if
+        ! Positron energy deposition
+        if (p % type == POSITRON .and. electron_treatment == ELECTRON_LED) then
+          score = p % last_wgt * p % last_E
         end if
 
-      case (SCORE_FISS_Q_BETAS)
+      case (SCORE_Q_PHOTONS)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
-        score = ZERO
-
-        if (t % estimator == ESTIMATOR_ANALOG) then
-          if (survival_biasing) then
-            ! No fission events occur if survival biasing is on -- need to
-            ! calculate fraction of absorptions that would have resulted in
-            ! fission scaled by Q-value
-            associate (nuc => nuclides(p % event_nuclide))
-              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
-                   allocated(nuc % fission_q_betas)) then
-                score = p % absorb_wgt &
-                     * nuc % fission_q_betas % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          else
-            ! Skip any non-absorption events
-            if (p % event == EVENT_SCATTER) cycle SCORE_LOOP
-            ! All fission events will contribute, so again we can use
-            ! particle's weight entering the collision as the estimate for
-            ! the fission energy production rate
-            associate (nuc => nuclides(p % event_nuclide))
-              if (allocated(nuc % fission_q_betas)) then
-                score = p % last_wgt &
-                     * nuc % fission_q_betas % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-              end if
-            end associate
-          end if
-
-        else
-          if (t % estimator == ESTIMATOR_COLLISION) then
-            E = p % last_E
-          else
-            E = p % E
-          end if
-
-          if (i_nuclide > 0) then
-            if (allocated(nuclides(i_nuclide) % fission_q_betas)) then
-              score = micro_xs(i_nuclide) % fission * atom_density * flux &
-                      * nuclides(i_nuclide) % fission_q_betas % evaluate(E)
-            end if
-          else
-            if (p % material /= MATERIAL_VOID) then
-              do l = 1, materials(p % material) % n_nuclides
-                atom_density_ = materials(p % material) % atom_density(l)
-                i_nuc = materials(p % material) % nuclide(l)
-                if (allocated(nuclides(i_nuc) % fission_q_betas)) then
-                  score = score + micro_xs(i_nuc) % fission * atom_density_ &
-                          * flux &
-                          * nuclides(i_nuc) % fission_q_betas % evaluate(E)
-                end if
-              end do
-            end if
-          end if
+        ! Photon energy deposition
+        if (p % type == PHOTON .and. p % last_E < energy_cutoff(PHOTON)) then
+          score = p % last_wgt * p % last_E
         end if
 
       case (SCORE_Q_ELASTIC)
 
-        if (p % type /= NEUTRON) cycle SCORE_LOOP
-
-        ! Skip any non-elastic scatter events
-        if (p % event_MT /= ELASTIC) cycle SCORE_LOOP
-
-        score = p % wgt * (p % last_E - p % E)
-
-      case (SCORE_Q_PHOTONS)
-
-        if (p % type /= PHOTON) cycle SCORE_LOOP
-
-        ! Skip if energy above cutoff
-        if (p % last_E > energy_cutoff(PHOTON)) cycle SCORE_LOOP
-
-        score = p % wgt * p % last_E
-
-      case (SCORE_Q_ELECTRONS)
-
-        if (p % type /= ELECTRON) cycle SCORE_LOOP
-
-        if (electron_treatment == ELECTRON_LED) then
-          score = p % wgt * p % last_E
+        ! Elastic scattering
+        if (p % event_MT == ELASTIC) then
+          score = p % last_wgt * (p % last_E - p % E)
         end if
 
-      case (SCORE_Q_POSITRONS)
 
-        if (p % type /= POSITRON) cycle SCORE_LOOP
+      case (SCORE_HEATING)
 
-        if (electron_treatment == ELECTRON_LED) then
-          score = p % wgt * p % last_E
+        ! Elastic scattering
+        if (p % event_MT == ELASTIC) then
+          score = p % last_wgt * (p % last_E - p % E)
+
+        ! Photon energy deposition
+        else if (p % type == PHOTON) then
+          if(p % last_E < energy_cutoff(PHOTON)) then
+            score = p % last_wgt * p % last_E
+          end if
+
+        ! Electron energy deposition
+        else if (p % type == ELECTRON) then
+          if(electron_treatment == ELECTRON_LED) then
+            score = p % last_wgt * p % last_E
+          end if
+
+        ! Positron energy deposition
+        else if (p % type == POSITRON) then
+          if (electron_treatment == ELECTRON_LED) then
+            score = p % last_wgt * p % last_E
+          end if
+
+        ! Fission fragments, betas, and gammas (if photon_transport off)
+        else
+
+          if (material_xs % absorption == ZERO) cycle SCORE_LOOP
+
+          score = ZERO
+
+          if (survival_biasing) then
+            ! No fission events occur if survival biasing is on -- need to
+            ! calculate fraction of absorptions that would have resulted in
+            ! fission scaled by Q-value
+            associate (nuc => nuclides(p % event_nuclide))
+              score = ZERO
+
+              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
+                   allocated(nuc % fission_q_betas)) then
+
+                score = score + p % absorb_wgt &
+                     * nuc % fission_q_fragments % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+
+                score = score + p % absorb_wgt &
+                     * nuc % fission_q_betas % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+
+                if (.not. photon_transport) then
+                  score = score + p % absorb_wgt &
+                       * nuc % fission_q_prompt_photons % evaluate(p % last_E) &
+                       * micro_xs(p % event_nuclide) % fission &
+                       / micro_xs(p % event_nuclide) % absorption * flux
+
+                  score = score + p % absorb_wgt &
+                       * nuc % fission_q_delayed_photons % evaluate(p % last_E) &
+                       * micro_xs(p % event_nuclide) % fission &
+                       / micro_xs(p % event_nuclide) % absorption * flux
+                end if
+              end if
+            end associate
+          else
+            ! Skip any non-absorption events
+            if (p % event /= EVENT_ABSORB) cycle SCORE_LOOP
+            ! All fission events will contribute, so again we can use
+            ! particle's weight entering the collision as the estimate for
+            ! the fission energy production rate
+            associate (nuc => nuclides(p % event_nuclide))
+              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
+                  allocated(nuc % fission_q_betas)) then
+
+                score = score + p % last_wgt &
+                     * nuc % fission_q_fragments % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+
+                score = score + p % last_wgt &
+                     * nuc % fission_q_betas % evaluate(p % last_E) &
+                     * micro_xs(p % event_nuclide) % fission &
+                     / micro_xs(p % event_nuclide) % absorption * flux
+
+                if (.not. photon_transport) then
+                  score = score + p % last_wgt &
+                       * nuc % fission_q_prompt_photons % evaluate(p % last_E) &
+                       * micro_xs(p % event_nuclide) % fission &
+                       / micro_xs(p % event_nuclide) % absorption * flux
+
+                  score = score + p % last_wgt &
+                       * nuc % fission_q_delayed_photons % evaluate(p % last_E) &
+                       * micro_xs(p % event_nuclide) % fission &
+                       / micro_xs(p % event_nuclide) % absorption * flux
+                end if
+              end if
+            end associate
+          end if
         end if
 
       case default
@@ -3042,6 +3019,7 @@ contains
       ! for a previous tally.
       do j = 1, size(t % filter)
         i_filt = t % filter(j)
+
         if (.not. filter_matches(i_filt) % bins_present) then
           call filter_matches(i_filt) % bins % clear()
           call filter_matches(i_filt) % weights % clear()
diff --git a/src/tally_filter.F90 b/src/tally_filter.F90
index a34b76fc1..a010a61d5 100644
--- a/src/tally_filter.F90
+++ b/src/tally_filter.F90
@@ -58,6 +58,19 @@ module tally_filter
     procedure :: initialize => initialize_material
   end type MaterialFilter
 
+!===============================================================================
+! PARTICLE specifies which particle tally events reside in.
+!===============================================================================
+  type, extends(TallyFilter) :: ParticleFilter
+    integer, allocatable :: particles(:)
+    type(DictIntInt)     :: map
+  contains
+    procedure :: get_next_bin => get_next_bin_particle
+    procedure :: to_statepoint => to_statepoint_particle
+    procedure :: text_label => text_label_particle
+    procedure :: initialize => initialize_particle
+  end type ParticleFilter
+
 !===============================================================================
 ! CELLFILTER specifies which geometric cells tally events reside in.
 !===============================================================================
@@ -638,6 +651,58 @@ contains
     label = "Material " // to_str(materials(this % materials(bin)) % id)
   end function text_label_material
 
+!===============================================================================
+! ParticleFilter methods
+!===============================================================================
+  subroutine get_next_bin_particle(this, p, estimator, current_bin, next_bin, &
+       weight)
+    class(ParticleFilter), intent(in)  :: this
+    type(Particle),        intent(in)  :: p
+    integer,               intent(in)  :: estimator
+    integer, value,        intent(in)  :: current_bin
+    integer,               intent(out) :: next_bin
+    real(8),               intent(out) :: weight
+
+    integer :: i
+
+    weight = ERROR_REAL
+    next_bin = NO_BIN_FOUND
+
+    if (current_bin == NO_BIN_FOUND) then
+      do i = 1, this % n_bins
+        if (this % particles(i) == p % type) then
+          next_bin = i
+          weight = ONE
+        end if
+      end do
+    end if
+
+  end subroutine get_next_bin_particle
+
+  subroutine to_statepoint_particle(this, filter_group)
+    class(ParticleFilter), intent(in) :: this
+    integer(HID_T),        intent(in) :: filter_group
+
+    integer :: i
+
+    call write_dataset(filter_group, "type", "particle")
+    call write_dataset(filter_group, "n_bins", this % n_bins)
+    call write_dataset(filter_group, "bins", this % particles)
+  end subroutine to_statepoint_particle
+
+  subroutine initialize_particle(this)
+    class(ParticleFilter), intent(inout) :: this
+
+  end subroutine initialize_particle
+
+  function text_label_particle(this, bin) result(label)
+    class(ParticleFilter), intent(in) :: this
+    integer,               intent(in) :: bin
+    character(MAX_LINE_LEN)           :: label
+
+    label = "Particle " // to_str(this % particles(bin))
+  end function text_label_particle
+
 !===============================================================================
 ! CellFilter methods
 !===============================================================================
diff --git a/src/tracking.F90 b/src/tracking.F90
index 1f56462b7..c4baa2c01 100644
--- a/src/tracking.F90
+++ b/src/tracking.F90
@@ -11,7 +11,7 @@ module tracking
   use particle_header,    only: LocalCoord, Particle
   use physics,            only: collision
   use physics_mg,         only: collision_mg
-  use random_lcg,         only: prn
+  use random_lcg,         only: prn, prn_set_stream
   use string,             only: to_str
   use tally,              only: score_analog_tally, score_tracklength_tally, &
                                 score_collision_tally, score_surface_current, &
@@ -69,6 +69,14 @@ contains
     if (active_tallies % size() > 0) call zero_flux_derivs()
 
     EVENT_LOOP: do
+
+      ! Set the random number stream
+      if (p % type == NEUTRON) then
+        call prn_set_stream(STREAM_TRACKING)
+      else
+        call prn_set_stream(STREAM_PHOTON)
+      end if
+
       ! If the cell hasn't been determined based on the particle's location,
       ! initiate a search for the current cell. This generally happens at the
       ! beginning of the history and again for any secondary particles

From dc32bccfc35b476045d6f158c731e186c7fc0538 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 09:39:26 -0400
Subject: [PATCH 18/68] fixed error in issuing particle filter warning

---
 src/input_xml.F90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 34b14cdde..82cbbe663 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4170,10 +4170,10 @@ contains
             select type(filt => filters(t % find_filter(FILTER_PARTICLE)) % obj)
             type is (ParticleFilter)
               do l = 1, filt % n_bins
-                if (filt % bins % data(l) /= NEUTRON) then
+                if (filt % particles(l) /= NEUTRON) then
                   call warning("Particle filter other than NEUTRON used with &
                        &photon transport turn off. All tallies for particle &
-                       &type " // trim(to_str(filt % bins % data(l))) // " will have no scores")
+                       &type " // trim(to_str(filt % particles(l))) // " will have no scores")
                 end if
               end do
             end select

From dc71fa291538507d35261c17abb07ff176c90cd7 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 09:55:55 -0400
Subject: [PATCH 19/68] fixed assorted issues with heating scores

---
 scripts/openmc-get-photo-endf71 |  2 +-
 src/constants.F90               | 22 +++++++++++-----------
 src/cross_section.F90           |  6 +++---
 src/endf.F90                    |  6 ++++++
 src/global.F90                  |  1 -
 src/input_xml.F90               |  2 +-
 src/output.F90                  |  2 --
 src/photon_physics.F90          |  2 +-
 8 files changed, 23 insertions(+), 20 deletions(-)

diff --git a/scripts/openmc-get-photo-endf71 b/scripts/openmc-get-photo-endf71
index 7fd06a0a2..9920b27e2 100755
--- a/scripts/openmc-get-photo-endf71
+++ b/scripts/openmc-get-photo-endf71
@@ -14,7 +14,7 @@ import openmc.data
 from openmc.data import ATOMIC_SYMBOL
 
 description = """
-Download ENDF/B-VII.1 ENDF data from IAEA for photo-atomic and atomic
+Download ENDF/B-VII.1 ENDF data from NNDC for photo-atomic and atomic
 relaxation data and convert it to an HDF5 library for use with OpenMC.
 This data is used for photon transport in OpenMC.
 
diff --git a/src/constants.F90 b/src/constants.F90
index c04ecf1b2..bb0649722 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -343,18 +343,18 @@ module constants
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
        SCORE_HEATING            = -22, & ! prompt fission Q-value
        SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT      = -24, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, & ! recoverable fission Q-value
+       SCORE_FISS_Q_PROMPT      = -24, & ! prompt fission Q-value
+       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, &  ! recoverable fission Q-value
        SCORE_FISS_Q_DELAYED_NEUTRONS = -26, & ! recoverable fission Q-value
-       SCORE_FISS_Q_FRAGMENTS   = -27, & ! recoverable fission Q-value
-       SCORE_FISS_Q_BETAS       = -28, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT_PHOTONS = -29, & ! recoverable fission Q-value
-       SCORE_FISS_Q_DELAYED_PHOTONS = -30, & ! recoverable fission Q-value
-       SCORE_FISS_Q_NEUTRINOS   = -31, & ! recoverable fission Q-value
-       SCORE_Q_PHOTONS          = -32, & ! recoverable fission Q-value
-       SCORE_Q_ELECTRONS        = -33, & ! recoverable fission Q-value
-       SCORE_Q_POSITRONS        = -34, & ! recoverable fission Q-value
-       SCORE_Q_ELASTIC          = -35, & ! recoverable fission Q-value
+       SCORE_FISS_Q_FRAGMENTS   = -27, & ! fission fragments Q-value
+       SCORE_FISS_Q_BETAS       = -28, & ! fission betas Q-value
+       SCORE_FISS_Q_PROMPT_PHOTONS = -29, &  ! fission prompt photons Q-value
+       SCORE_FISS_Q_DELAYED_PHOTONS = -30, & ! fission delayed phtons Q-value
+       SCORE_FISS_Q_NEUTRINOS   = -31, & ! fission neutrinos Q-value
+       SCORE_Q_PHOTONS          = -32, & ! photon energy deposition
+       SCORE_Q_ELECTRONS        = -33, & ! electron energy deposition
+       SCORE_Q_POSITRONS        = -34, & ! positron energy deposition
+       SCORE_Q_ELASTIC          = -35, & ! elastic scattering energy deposition
        SCORE_DECAY_RATE         = -36    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported
diff --git a/src/cross_section.F90 b/src/cross_section.F90
index 325f1ed84..37a376845 100644
--- a/src/cross_section.F90
+++ b/src/cross_section.F90
@@ -261,9 +261,9 @@ contains
           micro_xs(i_nuclide) % interp_factor = f
 
           ! Initialize nuclide cross-sections to zero
-          micro_xs(i_nuclide) % fission         = ZERO
-          micro_xs(i_nuclide) % nu_fission      = ZERO
-          micro_xs(i_nuclide) % photon_prod     = ZERO
+          micro_xs(i_nuclide) % fission     = ZERO
+          micro_xs(i_nuclide) % nu_fission  = ZERO
+          micro_xs(i_nuclide) % photon_prod = ZERO
 
           ! Calculate microscopic nuclide total cross section
           micro_xs(i_nuclide) % total = (ONE - f) * xs % total(i_grid) &
diff --git a/src/endf.F90 b/src/endf.F90
index e34ce3671..f67b231c1 100644
--- a/src/endf.F90
+++ b/src/endf.F90
@@ -70,6 +70,12 @@ contains
       string = "fission-q-fragments"
     case (SCORE_FISS_Q_BETAS)
       string = "fission-q-betas"
+    case (SCORE_FISS_Q_PROMPT_PHOTONS)
+      string = "fission-q-prompt-photons"
+    case (SCORE_FISS_Q_DELAYED_PHOTONS)
+      string = "fission-q-delayed-photons"
+    case (SCORE_FISS_Q_NEUTRINOS)
+      string = "fission-q-neutrinos"
     case (SCORE_Q_ELASTIC)
       string = "q-elastic"
     case (SCORE_Q_PHOTONS)
diff --git a/src/global.F90 b/src/global.F90
index 28ff57cc6..30d824a6d 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -59,7 +59,6 @@ module global
   type(DictIntInt) :: lattice_dict
   type(DictIntInt) :: surface_dict
   type(DictIntInt) :: material_dict
-  type(DictIntInt) :: particle_dict
   type(DictIntInt) :: mesh_dict
   type(DictIntInt) :: filter_dict
   type(DictIntInt) :: tally_dict
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 82cbbe663..6f3c9be71 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -285,7 +285,7 @@ contains
     if (check_for_node(root, "photon_transport")) then
       call get_node_value(root, "photon_transport", photon_transport)
 
-      if (.not. run_CE) then
+      if (.not. run_CE .and. photon_transport) then
         call fatal_error("Photon transport is not currently supported &
              &in Multi-group mode")
       end if
diff --git a/src/output.F90 b/src/output.F90
index 14e69ac51..7acd303fd 100644
--- a/src/output.F90
+++ b/src/output.F90
@@ -916,7 +916,6 @@ contains
 
           indent = indent + 2
           k = 0
-
           do l = 1, t % n_user_score_bins
             k = k + 1
             score_index = score_index + 1
@@ -972,7 +971,6 @@ contains
             end select
             end associate
           end do
-
           indent = indent - 2
 
         end do
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 3ce47c0da..7d4809803 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -305,10 +305,10 @@ contains
     integer :: secondary
     real(8) :: c
     real(8) :: rn
+    real(8) :: E
     real(8) :: mu
     real(8) :: phi
     real(8) :: uvw(3)
-    real(8) :: E
 
     ! If no transitions, assume fluorescent photon from captured free electron
     if (elm % shells(i_shell) % n_transitions == 0) then

From ddda797c0612f9d449971ff799bbde3d7d7664df Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 10:06:42 -0400
Subject: [PATCH 20/68] removed unnecessary PR edits

---
 src/constants.F90      |  4 ++--
 src/nuclide_header.F90 | 22 +++++++++++-----------
 src/tally.F90          | 16 +---------------
 3 files changed, 14 insertions(+), 28 deletions(-)

diff --git a/src/constants.F90 b/src/constants.F90
index bb0649722..fa792717b 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -344,8 +344,8 @@ module constants
        SCORE_HEATING            = -22, & ! prompt fission Q-value
        SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
        SCORE_FISS_Q_PROMPT      = -24, & ! prompt fission Q-value
-       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, &  ! recoverable fission Q-value
-       SCORE_FISS_Q_DELAYED_NEUTRONS = -26, & ! recoverable fission Q-value
+       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, &  ! fission prompt neutrons Q-value
+       SCORE_FISS_Q_DELAYED_NEUTRONS = -26, & ! fission delayed neutrons Q-value
        SCORE_FISS_Q_FRAGMENTS   = -27, & ! fission fragments Q-value
        SCORE_FISS_Q_BETAS       = -28, & ! fission betas Q-value
        SCORE_FISS_Q_PROMPT_PHOTONS = -29, &  ! fission prompt photons Q-value
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 84de722a7..276517c4f 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -96,11 +96,11 @@ module nuclide_header
     class(Function1D), allocatable :: fission_q_recov     ! fragments, neutrons, gammas, betas
     class(Function1D), allocatable :: fission_q_fragments ! fragments
     class(Function1D), allocatable :: fission_q_betas     ! betas
-    class(Function1D), allocatable :: fission_q_neutrinos ! betas
-    class(Function1D), allocatable :: fission_q_delayed_neutrons ! betas
-    class(Function1D), allocatable :: fission_q_prompt_neutrons  ! betas
-    class(Function1D), allocatable :: fission_q_delayed_photons  ! betas
-    class(Function1D), allocatable :: fission_q_prompt_photons   ! betas
+    class(Function1D), allocatable :: fission_q_neutrinos ! neutrinos
+    class(Function1D), allocatable :: fission_q_delayed_neutrons ! delayed neutrons
+    class(Function1D), allocatable :: fission_q_prompt_neutrons  ! prompt neutrons
+    class(Function1D), allocatable :: fission_q_delayed_photons  ! delayed photons
+    class(Function1D), allocatable :: fission_q_prompt_photons   ! prompt photons
 
   contains
     procedure :: clear => nuclide_clear
@@ -147,12 +147,12 @@ module nuclide_header
 !===============================================================================
 
   type MaterialMacroXS
-    real(8) :: total           ! macroscopic total xs
-    real(8) :: elastic         ! macroscopic elastic scattering xs
-    real(8) :: absorption      ! macroscopic absorption xs
-    real(8) :: fission         ! macroscopic fission xs
-    real(8) :: nu_fission      ! macroscopic production xs
-    real(8) :: photon_prod     ! macroscopic photon production xs
+    real(8) :: total         ! macroscopic total xs
+    real(8) :: elastic       ! macroscopic elastic scattering xs
+    real(8) :: absorption    ! macroscopic absorption xs
+    real(8) :: fission       ! macroscopic fission xs
+    real(8) :: nu_fission    ! macroscopic production xs
+    real(8) :: photon_prod   ! macroscopic photon production xs
 
     ! Photon cross sections
     real(8) :: coherent        ! macroscopic coherent xs
diff --git a/src/tally.F90 b/src/tally.F90
index 43cd7068a..e26e18f16 100644
--- a/src/tally.F90
+++ b/src/tally.F90
@@ -116,6 +116,7 @@ contains
 
       select case(score_bin)
 
+
       case (SCORE_FLUX, SCORE_FLUX_YN)
 
         if (t % estimator == ESTIMATOR_ANALOG) then
@@ -143,7 +144,6 @@ contains
 
 
       case (SCORE_TOTAL, SCORE_TOTAL_YN)
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events will score to the total reaction rate. We can just
           ! use the weight of the particle entering the collision as the
@@ -166,7 +166,6 @@ contains
 
 
       case (SCORE_INVERSE_VELOCITY)
-
         ! make sure the correct energy is used
         if (t % estimator == ESTIMATOR_TRACKLENGTH) then
           E = p % E
@@ -199,7 +198,6 @@ contains
 
 
       case (SCORE_SCATTER, SCORE_SCATTER_N)
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Skip any event where the particle didn't scatter
           if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -220,7 +218,6 @@ contains
 
 
       case (SCORE_SCATTER_PN)
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -234,7 +231,6 @@ contains
 
 
       case (SCORE_SCATTER_YN)
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -248,7 +244,6 @@ contains
 
 
       case (SCORE_NU_SCATTER, SCORE_NU_SCATTER_N)
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) cycle SCORE_LOOP
@@ -273,7 +268,6 @@ contains
 
 
       case (SCORE_NU_SCATTER_PN)
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -301,7 +295,6 @@ contains
 
 
       case (SCORE_NU_SCATTER_YN)
-
         ! Only analog estimators are available.
         ! Skip any event where the particle didn't scatter
         if (p % event /= EVENT_SCATTER) then
@@ -329,7 +322,6 @@ contains
 
 
       case (SCORE_ABSORPTION)
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           if (survival_biasing) then
             ! No absorption events actually occur if survival biasing is on --
@@ -1067,12 +1059,10 @@ contains
         end if
 
       case (SCORE_EVENTS)
-
         ! Simply count number of scoring events
         score = ONE
 
       case (ELASTIC)
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Check if event MT matches
           if (p % event_MT /= ELASTIC) cycle SCORE_LOOP
@@ -1244,7 +1234,6 @@ contains
           score = p % last_wgt * p % last_E
         end if
 
-
       case (SCORE_Q_POSITRONS)
 
         ! Positron energy deposition
@@ -1266,7 +1255,6 @@ contains
           score = p % last_wgt * (p % last_E - p % E)
         end if
 
-
       case (SCORE_HEATING)
 
         ! Elastic scattering
@@ -1572,7 +1560,6 @@ contains
 
 
       case (SCORE_FLUX, SCORE_FLUX_YN)
-
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! All events score to a flux bin. We actually use a collision
           ! estimator in place of an analog one since there is no way to count
@@ -3019,7 +3006,6 @@ contains
       ! for a previous tally.
       do j = 1, size(t % filter)
         i_filt = t % filter(j)
-
         if (.not. filter_matches(i_filt) % bins_present) then
           call filter_matches(i_filt) % bins % clear()
           call filter_matches(i_filt) % weights % clear()

From ba006db40f4c75ad9674f3f25c774c628a9c65ba Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 14:37:51 -0400
Subject: [PATCH 21/68] added non-relativistic Sauter distribution for
 photoelectron outgoing angle

---
 src/physics.F90 | 51 +++++++++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 49 insertions(+), 2 deletions(-)

diff --git a/src/physics.F90 b/src/physics.F90
index 4bc4f609b..3848a79a2 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -163,6 +163,7 @@ contains
     real(8) :: cutoff       ! sampled total cross section
     real(8) :: f            ! interpolation factor
     real(8) :: xs           ! photoionization cross section
+    real(8) :: r            ! random number
     real(8) :: prob_after
     real(8) :: alpha        ! photon energy divided by electron rest mass
     real(8) :: alpha_out    ! outgoing photon energy over electron rest mass
@@ -170,6 +171,7 @@ contains
     real(8) :: phi          ! azimuthal angle
     real(8) :: E_electron   ! electron energy
     real(8) :: uvw(3)       ! new direction
+    real(8) :: rel_vel      ! relative velocity of electron
 
     ! Kill photon if below energy cutoff
     if (p % E < energy_cutoff(PHOTON)) then
@@ -231,8 +233,20 @@ contains
           if (prob > cutoff) then
             E_electron = p % E - elm % shells(i_shell) % binding_energy
 
-            ! Sample angle isotropically
-            mu = TWO*prn() - ONE
+            ! Sample mu using non-relativistic Sauter distribution.
+            ! See Eqns 3.19 and 3.20 in "Implementing a photon physics
+            ! model in Serpent 2" by Toni Kaltiaisenaho
+            SAMPLE_MU1: do
+              r = prn()
+              if (FOUR * (ONE - r) * r >= prn()) then
+                rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON))&
+                     / (E_electron + MASS_ELECTRON)
+                mu = (TWO * r + rel_vel - ONE) / &
+                     (TWO * rel_vel * r - rel_vel + ONE)
+                exit SAMPLE_MU1
+              end if
+            end do SAMPLE_MU1
+
             phi = TWO*PI*prn()
             uvw(1) = mu
             uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
@@ -251,6 +265,39 @@ contains
             return
           end if
         end do
+
+        ! If no shell was sampled, give the whole phton energy to the electron.
+        ! See Eqn 3.9 in "Implementing a photon physics model in Serpent 2" by
+        ! Toni Kaltiaisenaho
+
+        ! Sample mu using non-relativistic Sauter distribution.
+        ! See Eqns 3.19 and 3.20 in "Implementing a photon physics
+        ! model in Serpent 2" by Toni Kaltiaisenaho
+        SAMPLE_MU2: do
+          r = prn()
+          if (FOUR * (ONE - r) * r >= prn()) then
+            rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON))&
+                 / (E_electron + MASS_ELECTRON)
+            mu = (TWO * r + rel_vel - ONE) / &
+                 (TWO * rel_vel * r - rel_vel + ONE)
+            exit SAMPLE_MU2
+          end if
+        end do SAMPLE_MU2
+
+        phi = TWO*PI*prn()
+        uvw(1) = mu
+        uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
+        uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+        ! Create secondary electron
+        call p % create_secondary(uvw, p % E, ELECTRON, run_CE=.true.)
+
+        ! TODO: figure out correct event_MT
+        p % event_MT = 533
+
+        p % alive = .false.
+        p % E = ZERO
+        return
       end if
       prob = prob_after
     end associate

From 41272a3aa4f616ee241f5adce4afb10bf5c200b3 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 15:58:08 -0400
Subject: [PATCH 22/68] removed option for giving photoelectron entire photon
 energy

---
 src/physics.F90 | 44 ++++++++------------------------------------
 1 file changed, 8 insertions(+), 36 deletions(-)

diff --git a/src/physics.F90 b/src/physics.F90
index 3848a79a2..9a0776415 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -206,6 +206,11 @@ contains
       prob = prob + micro_photon_xs(i_element) % incoherent
       if (prob > cutoff) then
         call compton_scatter(elm, alpha, alpha_out, mu, .true.)
+
+        ! Create secondary electron
+
+
+
         p % E = alpha_out*MASS_ELECTRON
         p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
         p % event_MT = INCOHERENT
@@ -236,16 +241,16 @@ contains
             ! Sample mu using non-relativistic Sauter distribution.
             ! See Eqns 3.19 and 3.20 in "Implementing a photon physics
             ! model in Serpent 2" by Toni Kaltiaisenaho
-            SAMPLE_MU1: do
+            SAMPLE_MU: do
               r = prn()
               if (FOUR * (ONE - r) * r >= prn()) then
                 rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON))&
                      / (E_electron + MASS_ELECTRON)
                 mu = (TWO * r + rel_vel - ONE) / &
                      (TWO * rel_vel * r - rel_vel + ONE)
-                exit SAMPLE_MU1
+                exit SAMPLE_MU
               end if
-            end do SAMPLE_MU1
+            end do SAMPLE_MU
 
             phi = TWO*PI*prn()
             uvw(1) = mu
@@ -265,39 +270,6 @@ contains
             return
           end if
         end do
-
-        ! If no shell was sampled, give the whole phton energy to the electron.
-        ! See Eqn 3.9 in "Implementing a photon physics model in Serpent 2" by
-        ! Toni Kaltiaisenaho
-
-        ! Sample mu using non-relativistic Sauter distribution.
-        ! See Eqns 3.19 and 3.20 in "Implementing a photon physics
-        ! model in Serpent 2" by Toni Kaltiaisenaho
-        SAMPLE_MU2: do
-          r = prn()
-          if (FOUR * (ONE - r) * r >= prn()) then
-            rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON))&
-                 / (E_electron + MASS_ELECTRON)
-            mu = (TWO * r + rel_vel - ONE) / &
-                 (TWO * rel_vel * r - rel_vel + ONE)
-            exit SAMPLE_MU2
-          end if
-        end do SAMPLE_MU2
-
-        phi = TWO*PI*prn()
-        uvw(1) = mu
-        uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
-        uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
-
-        ! Create secondary electron
-        call p % create_secondary(uvw, p % E, ELECTRON, run_CE=.true.)
-
-        ! TODO: figure out correct event_MT
-        p % event_MT = 533
-
-        p % alive = .false.
-        p % E = ZERO
-        return
       end if
       prob = prob_after
     end associate

From beb2c40a060b326e5cb566ccdf40f0c4c80b1455 Mon Sep 17 00:00:00 2001
From: samuelshaner <samuelshaner@gmail.com>
Date: Thu, 13 Jul 2017 16:06:05 -0400
Subject: [PATCH 23/68] removed new energy deposition scores

---
 src/constants.F90      |  20 +----
 src/endf.F90           |  18 ----
 src/input_xml.F90      |  26 ------
 src/nuclide_header.F90 | 116 +------------------------
 src/output.F90         |  12 ---
 src/physics.F90        |   5 --
 src/tally.F90          | 189 +----------------------------------------
 7 files changed, 7 insertions(+), 379 deletions(-)

diff --git a/src/constants.F90 b/src/constants.F90
index fa792717b..16d266a5a 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -318,7 +318,7 @@ module constants
        EVENT_ABSORB  =  2
 
   ! Tally score type
-  integer, parameter :: N_SCORE_TYPES = 36
+  integer, parameter :: N_SCORE_TYPES = 24
   integer, parameter :: &
        SCORE_FLUX               = -1,  & ! flux
        SCORE_TOTAL              = -2,  & ! total reaction rate
@@ -341,21 +341,9 @@ module constants
        SCORE_DELAYED_NU_FISSION = -19, & ! delayed neutron production rate
        SCORE_PROMPT_NU_FISSION  = -20, & ! prompt neutron production rate
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
-       SCORE_HEATING            = -22, & ! prompt fission Q-value
-       SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT      = -24, & ! prompt fission Q-value
-       SCORE_FISS_Q_PROMPT_NEUTRONS = -25, &  ! fission prompt neutrons Q-value
-       SCORE_FISS_Q_DELAYED_NEUTRONS = -26, & ! fission delayed neutrons Q-value
-       SCORE_FISS_Q_FRAGMENTS   = -27, & ! fission fragments Q-value
-       SCORE_FISS_Q_BETAS       = -28, & ! fission betas Q-value
-       SCORE_FISS_Q_PROMPT_PHOTONS = -29, &  ! fission prompt photons Q-value
-       SCORE_FISS_Q_DELAYED_PHOTONS = -30, & ! fission delayed phtons Q-value
-       SCORE_FISS_Q_NEUTRINOS   = -31, & ! fission neutrinos Q-value
-       SCORE_Q_PHOTONS          = -32, & ! photon energy deposition
-       SCORE_Q_ELECTRONS        = -33, & ! electron energy deposition
-       SCORE_Q_POSITRONS        = -34, & ! positron energy deposition
-       SCORE_Q_ELASTIC          = -35, & ! elastic scattering energy deposition
-       SCORE_DECAY_RATE         = -36    ! delayed neutron precursor decay rate
+       SCORE_FISS_Q_RECOV       = -22, & ! recoverable fission Q-value
+       SCORE_FISS_Q_PROMPT      = -23, & ! prompt fission Q-value
+       SCORE_DECAY_RATE         = -24    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported
   integer, parameter :: MAX_ANG_ORDER = 10
diff --git a/src/endf.F90 b/src/endf.F90
index f67b231c1..f3c6b7089 100644
--- a/src/endf.F90
+++ b/src/endf.F90
@@ -66,24 +66,6 @@ contains
       string = "fission-q-prompt"
     case (SCORE_FISS_Q_RECOV)
       string = "fission-q-recoverable"
-    case (SCORE_FISS_Q_FRAGMENTS)
-      string = "fission-q-fragments"
-    case (SCORE_FISS_Q_BETAS)
-      string = "fission-q-betas"
-    case (SCORE_FISS_Q_PROMPT_PHOTONS)
-      string = "fission-q-prompt-photons"
-    case (SCORE_FISS_Q_DELAYED_PHOTONS)
-      string = "fission-q-delayed-photons"
-    case (SCORE_FISS_Q_NEUTRINOS)
-      string = "fission-q-neutrinos"
-    case (SCORE_Q_ELASTIC)
-      string = "q-elastic"
-    case (SCORE_Q_PHOTONS)
-      string = "q-photons"
-    case (SCORE_Q_ELECTRONS)
-      string = "q-electrons"
-    case (SCORE_Q_POSITRONS)
-      string = "q-positrons"
 
     ! Normal ENDF-based reactions
     case (TOTAL_XS)
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 6f3c9be71..5273a2180 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -3883,32 +3883,6 @@ contains
             t % score_bins(j) = SCORE_FISS_Q_PROMPT
           case ('fission-q-recoverable')
             t % score_bins(j) = SCORE_FISS_Q_RECOV
-          case ('fission-q-prompt-neutrons')
-            t % score_bins(j) = SCORE_FISS_Q_PROMPT_NEUTRONS
-          case ('fission-q-delayed-neutrons')
-            t % score_bins(j) = SCORE_FISS_Q_DELAYED_NEUTRONS
-          case ('fission-q-fragments')
-            t % score_bins(j) = SCORE_FISS_Q_FRAGMENTS
-          case ('fission-q-betas')
-            t % score_bins(j) = SCORE_FISS_Q_BETAS
-          case ('fission-q-prompt-photons')
-            t % score_bins(j) = SCORE_FISS_Q_PROMPT_PHOTONS
-          case ('fission-q-delayed-photons')
-            t % score_bins(j) = SCORE_FISS_Q_DELAYED_PHOTONS
-          case ('fission-q-neutrinos')
-            t % score_bins(j) = SCORE_FISS_Q_NEUTRINOS
-          case ('q-electrons')
-            t % score_bins(j) = SCORE_Q_ELECTRONS
-            t % estimator = ESTIMATOR_ANALOG
-          case ('q-positrons')
-            t % score_bins(j) = SCORE_Q_POSITRONS
-            t % estimator = ESTIMATOR_ANALOG
-          case ('q-elastic')
-            t % score_bins(j) = SCORE_Q_ELASTIC
-            t % estimator = ESTIMATOR_ANALOG
-          case ('heating')
-            t % score_bins(j) = SCORE_HEATING
-            t % estimator = ESTIMATOR_ANALOG
           case ('current')
             t % score_bins(j) = SCORE_CURRENT
             t % type = TALLY_SURFACE_CURRENT
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 276517c4f..ab937809e 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -92,15 +92,8 @@ module nuclide_header
                                        ! array; used at tally-time
 
     ! Fission energy release
-    class(Function1D), allocatable :: fission_q_prompt    ! fragments and prompt neutrons, gammas
-    class(Function1D), allocatable :: fission_q_recov     ! fragments, neutrons, gammas, betas
-    class(Function1D), allocatable :: fission_q_fragments ! fragments
-    class(Function1D), allocatable :: fission_q_betas     ! betas
-    class(Function1D), allocatable :: fission_q_neutrinos ! neutrinos
-    class(Function1D), allocatable :: fission_q_delayed_neutrons ! delayed neutrons
-    class(Function1D), allocatable :: fission_q_prompt_neutrons  ! prompt neutrons
-    class(Function1D), allocatable :: fission_q_delayed_photons  ! delayed photons
-    class(Function1D), allocatable :: fission_q_prompt_photons   ! prompt photons
+    class(Function1D), allocatable :: fission_q_prompt ! fragments and prompt neutrons, gammas
+    class(Function1D), allocatable :: fission_q_recov  ! fragments, neutrons, gammas, betas
 
   contains
     procedure :: clear => nuclide_clear
@@ -482,111 +475,6 @@ contains
         call fatal_error('Unrecognized fission recoverable energy release format.')
       end if
 
-      ! Q-FRAGMENTS
-      fer_dset = open_dataset(fer_group, 'fragments')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_fragments)
-        call this % fission_q_fragments % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_fragments)
-        call this % fission_q_fragments % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission fragments energy release format.')
-      end if
-
-      ! Q-BETAS
-      fer_dset = open_dataset(fer_group, 'betas')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_betas)
-        call this % fission_q_betas % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_betas)
-        call this % fission_q_betas % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission betas energy release format.')
-      end if
-
-      ! Q-NEUTRINOS
-      fer_dset = open_dataset(fer_group, 'neutrinos')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_neutrinos)
-        call this % fission_q_neutrinos % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_neutrinos)
-        call this % fission_q_neutrinos % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission neutrinos energy release format.')
-      end if
-
-      ! Q-DELAYED-NEUTRONS
-      fer_dset = open_dataset(fer_group, 'delayed_neutrons')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_delayed_neutrons)
-        call this % fission_q_delayed_neutrons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_delayed_neutrons)
-        call this % fission_q_delayed_neutrons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission delayed neutron energy release format.')
-      end if
-
-      ! Q-PROMPT-NEUTRONS
-      fer_dset = open_dataset(fer_group, 'prompt_neutrons')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_prompt_neutrons)
-        call this % fission_q_prompt_neutrons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_prompt_neutrons)
-        call this % fission_q_prompt_neutrons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission energy release format.')
-      end if
-
-      ! Q-DELAYED-PHOTONS
-      fer_dset = open_dataset(fer_group, 'delayed_photons')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_delayed_photons)
-        call this % fission_q_delayed_photons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_delayed_photons)
-        call this % fission_q_delayed_photons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission delayed photon energy release format.')
-      end if
-
-      ! Q-PROMPT-PHOTONS
-      fer_dset = open_dataset(fer_group, 'prompt_photons')
-      call read_attribute(temp_str, fer_dset, 'type')
-      if (temp_str == 'Polynomial') then
-        allocate(Polynomial :: this % fission_q_prompt_photons)
-        call this % fission_q_prompt_photons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else if (temp_str == 'Tabulated1D') then
-        allocate(Tabulated1D :: this % fission_q_prompt_photons)
-        call this % fission_q_prompt_photons % from_hdf5(fer_dset)
-        call close_dataset(fer_dset)
-      else
-        call fatal_error('Unrecognized fission prompt photon energy release format.')
-      end if
-
       call close_group(fer_group)
     end if
 
diff --git a/src/output.F90 b/src/output.F90
index 7acd303fd..828af717d 100644
--- a/src/output.F90
+++ b/src/output.F90
@@ -751,18 +751,6 @@ contains
     score_names(abs(SCORE_INVERSE_VELOCITY))   = "Flux-Weighted Inverse Velocity"
     score_names(abs(SCORE_FISS_Q_PROMPT))      = "Prompt fission power"
     score_names(abs(SCORE_FISS_Q_RECOV))       = "Recoverable fission power"
-    score_names(abs(SCORE_FISS_Q_PROMPT_NEUTRONS)) = "Prompt neutron power"
-    score_names(abs(SCORE_FISS_Q_DELAYED_NEUTRONS)) = "Delayed neutron power"
-    score_names(abs(SCORE_FISS_Q_FRAGMENTS))   = "Fission fragment power"
-    score_names(abs(SCORE_FISS_Q_BETAS))       = "Fission betas power"
-    score_names(abs(SCORE_FISS_Q_PROMPT_PHOTONS)) = "Prompt photon power"
-    score_names(abs(SCORE_FISS_Q_DELAYED_PHOTONS)) = "Delayed photon power"
-    score_names(abs(SCORE_FISS_Q_NEUTRINOS))   = "Fission neutrino power"
-    score_names(abs(SCORE_Q_PHOTONS))          = "Photon power"
-    score_names(abs(SCORE_Q_ELECTRONS))        = "Electron power"
-    score_names(abs(SCORE_Q_POSITRONS))        = "Positron power"
-    score_names(abs(SCORE_Q_ELASTIC))          = "Elastic scattering power"
-    score_names(abs(SCORE_HEATING))            = "Heating power"
 
     ! Create filename for tally output
     filename = trim(path_output) // "tallies.out"
diff --git a/src/physics.F90 b/src/physics.F90
index 9a0776415..6923a5386 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -206,11 +206,6 @@ contains
       prob = prob + micro_photon_xs(i_element) % incoherent
       if (prob > cutoff) then
         call compton_scatter(elm, alpha, alpha_out, mu, .true.)
-
-        ! Create secondary electron
-
-
-
         p % E = alpha_out*MASS_ELECTRON
         p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
         p % event_MT = INCOHERENT
diff --git a/src/tally.F90 b/src/tally.F90
index e26e18f16..3d7ee2cb8 100644
--- a/src/tally.F90
+++ b/src/tally.F90
@@ -1076,10 +1076,7 @@ contains
           end if
         end if
 
-      case (SCORE_FISS_Q_PROMPT, SCORE_FISS_Q_RECOV, SCORE_FISS_Q_FRAGMENTS, &
-           SCORE_FISS_Q_PROMPT_NEUTRONS, SCORE_FISS_Q_DELAYED_NEUTRONS, &
-           SCORE_FISS_Q_PROMPT_PHOTONS, SCORE_FISS_Q_DELAYED_PHOTONS, &
-           SCORE_FISS_Q_NEUTRINOS, SCORE_FISS_Q_BETAS)
+      case (SCORE_FISS_Q_PROMPT, SCORE_FISS_Q_RECOV)
 
         if (material_xs % absorption == ZERO) cycle SCORE_LOOP
 
@@ -1097,20 +1094,6 @@ contains
                   xs = nuc % fission_q_prompt % evaluate(p % last_E)
                 else if (score_bin == SCORE_FISS_Q_RECOV) then
                   xs = nuc % fission_q_recov % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
-                  xs = nuc % fission_q_fragments % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
-                  xs = nuc % fission_q_prompt_neutrons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
-                  xs = nuc % fission_q_delayed_neutrons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
-                  xs = nuc % fission_q_prompt_photons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
-                  xs = nuc % fission_q_delayed_photons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
-                  xs = nuc % fission_q_neutrinos % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_BETAS) then
-                  xs = nuc % fission_q_betas % evaluate(p % last_E)
                 end if
 
                 score = p % absorb_wgt * xs * flux &
@@ -1132,20 +1115,6 @@ contains
                   xs = nuc % fission_q_prompt % evaluate(p % last_E)
                 else if (score_bin == SCORE_FISS_Q_RECOV) then
                   xs = nuc % fission_q_recov % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
-                  xs = nuc % fission_q_fragments % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
-                  xs = nuc % fission_q_prompt_neutrons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
-                  xs = nuc % fission_q_delayed_neutrons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
-                  xs = nuc % fission_q_prompt_photons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
-                  xs = nuc % fission_q_delayed_photons % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
-                  xs = nuc % fission_q_neutrinos % evaluate(p % last_E)
-                else if (score_bin == SCORE_FISS_Q_BETAS) then
-                  xs = nuc % fission_q_betas % evaluate(p % last_E)
                 end if
 
                 score = p % last_wgt * xs * flux &
@@ -1170,20 +1139,6 @@ contains
                   xs = nuc % fission_q_prompt % evaluate(E)
                 else if (score_bin == SCORE_FISS_Q_RECOV) then
                   xs = nuc % fission_q_recov % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
-                  xs = nuc % fission_q_fragments % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
-                  xs = nuc % fission_q_prompt_neutrons % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
-                  xs = nuc % fission_q_delayed_neutrons % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
-                  xs = nuc % fission_q_prompt_photons % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
-                  xs = nuc % fission_q_delayed_photons % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
-                  xs = nuc % fission_q_neutrinos % evaluate(E)
-                else if (score_bin == SCORE_FISS_Q_BETAS) then
-                  xs = nuc % fission_q_betas % evaluate(E)
                 end if
 
                 score = micro_xs(i_nuclide) % fission * atom_density * flux * xs
@@ -1202,20 +1157,6 @@ contains
                       xs = nuc % fission_q_prompt % evaluate(E)
                     else if (score_bin == SCORE_FISS_Q_RECOV) then
                       xs = nuc % fission_q_recov % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_FRAGMENTS) then
-                      xs = nuc % fission_q_fragments % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_PROMPT_NEUTRONS) then
-                      xs = nuc % fission_q_prompt_neutrons % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_DELAYED_NEUTRONS) then
-                      xs = nuc % fission_q_delayed_neutrons % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_PROMPT_PHOTONS) then
-                      xs = nuc % fission_q_prompt_photons % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_DELAYED_PHOTONS) then
-                      xs = nuc % fission_q_delayed_photons % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_NEUTRINOS) then
-                      xs = nuc % fission_q_neutrinos % evaluate(E)
-                    else if (score_bin == SCORE_FISS_Q_BETAS) then
-                      xs = nuc % fission_q_betas % evaluate(E)
                     end if
 
                     score = score + micro_xs(i_nuc) % fission * atom_density_ &
@@ -1227,134 +1168,6 @@ contains
           end if
         end if
 
-      case (SCORE_Q_ELECTRONS)
-
-        ! Electron energy deposition
-        if (p % type == ELECTRON .and. electron_treatment == ELECTRON_LED) then
-          score = p % last_wgt * p % last_E
-        end if
-
-      case (SCORE_Q_POSITRONS)
-
-        ! Positron energy deposition
-        if (p % type == POSITRON .and. electron_treatment == ELECTRON_LED) then
-          score = p % last_wgt * p % last_E
-        end if
-
-      case (SCORE_Q_PHOTONS)
-
-        ! Photon energy deposition
-        if (p % type == PHOTON .and. p % last_E < energy_cutoff(PHOTON)) then
-          score = p % last_wgt * p % last_E
-        end if
-
-      case (SCORE_Q_ELASTIC)
-
-        ! Elastic scattering
-        if (p % event_MT == ELASTIC) then
-          score = p % last_wgt * (p % last_E - p % E)
-        end if
-
-      case (SCORE_HEATING)
-
-        ! Elastic scattering
-        if (p % event_MT == ELASTIC) then
-          score = p % last_wgt * (p % last_E - p % E)
-
-        ! Photon energy deposition
-        else if (p % type == PHOTON) then
-          if(p % last_E < energy_cutoff(PHOTON)) then
-            score = p % last_wgt * p % last_E
-          end if
-
-        ! Electron energy deposition
-        else if (p % type == ELECTRON) then
-          if(electron_treatment == ELECTRON_LED) then
-            score = p % last_wgt * p % last_E
-          end if
-
-        ! Positron energy deposition
-        else if (p % type == POSITRON) then
-          if (electron_treatment == ELECTRON_LED) then
-            score = p % last_wgt * p % last_E
-          end if
-
-        ! Fission fragments, betas, and gammas (if photon_transport off)
-        else
-
-          if (material_xs % absorption == ZERO) cycle SCORE_LOOP
-
-          score = ZERO
-
-          if (survival_biasing) then
-            ! No fission events occur if survival biasing is on -- need to
-            ! calculate fraction of absorptions that would have resulted in
-            ! fission scaled by Q-value
-            associate (nuc => nuclides(p % event_nuclide))
-              score = ZERO
-
-              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
-                   allocated(nuc % fission_q_betas)) then
-
-                score = score + p % absorb_wgt &
-                     * nuc % fission_q_fragments % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-
-                score = score + p % absorb_wgt &
-                     * nuc % fission_q_betas % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-
-                if (.not. photon_transport) then
-                  score = score + p % absorb_wgt &
-                       * nuc % fission_q_prompt_photons % evaluate(p % last_E) &
-                       * micro_xs(p % event_nuclide) % fission &
-                       / micro_xs(p % event_nuclide) % absorption * flux
-
-                  score = score + p % absorb_wgt &
-                       * nuc % fission_q_delayed_photons % evaluate(p % last_E) &
-                       * micro_xs(p % event_nuclide) % fission &
-                       / micro_xs(p % event_nuclide) % absorption * flux
-                end if
-              end if
-            end associate
-          else
-            ! Skip any non-absorption events
-            if (p % event /= EVENT_ABSORB) cycle SCORE_LOOP
-            ! All fission events will contribute, so again we can use
-            ! particle's weight entering the collision as the estimate for
-            ! the fission energy production rate
-            associate (nuc => nuclides(p % event_nuclide))
-              if (micro_xs(p % event_nuclide) % absorption > ZERO .and. &
-                  allocated(nuc % fission_q_betas)) then
-
-                score = score + p % last_wgt &
-                     * nuc % fission_q_fragments % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-
-                score = score + p % last_wgt &
-                     * nuc % fission_q_betas % evaluate(p % last_E) &
-                     * micro_xs(p % event_nuclide) % fission &
-                     / micro_xs(p % event_nuclide) % absorption * flux
-
-                if (.not. photon_transport) then
-                  score = score + p % last_wgt &
-                       * nuc % fission_q_prompt_photons % evaluate(p % last_E) &
-                       * micro_xs(p % event_nuclide) % fission &
-                       / micro_xs(p % event_nuclide) % absorption * flux
-
-                  score = score + p % last_wgt &
-                       * nuc % fission_q_delayed_photons % evaluate(p % last_E) &
-                       * micro_xs(p % event_nuclide) % fission &
-                       / micro_xs(p % event_nuclide) % absorption * flux
-                end if
-              end if
-            end associate
-          end if
-        end if
-
       case default
         if (t % estimator == ESTIMATOR_ANALOG) then
           ! Any other score is assumed to be a MT number. Thus, we just need

From 92d951e0809705fc0ec2cbc6d4bb27544f042bf1 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 19 Jul 2017 11:54:56 -0500
Subject: [PATCH 24/68] Some changes in data scripts

---
 scripts/openmc-get-nndc-data                  | 42 +++++++-------
 ...et-photo-endf71 => openmc-get-photon-data} | 55 ++++++++-----------
 2 files changed, 42 insertions(+), 55 deletions(-)
 rename scripts/{openmc-get-photo-endf71 => openmc-get-photon-data} (65%)

diff --git a/scripts/openmc-get-nndc-data b/scripts/openmc-get-nndc-data
index 8afd98cf7..e1cf926e5 100755
--- a/scripts/openmc-get-nndc-data
+++ b/scripts/openmc-get-nndc-data
@@ -1,5 +1,11 @@
 #!/usr/bin/env python
 
+"""
+Download ENDF/B-VII.1 incident neutron ACE data and incident photon ENDF data
+from NNDC and convert it to an HDF5 library for use with OpenMC. This data is
+used for OpenMC's regression test suite.
+"""
+
 from __future__ import print_function
 import os
 import shutil
@@ -16,29 +22,22 @@ from six.moves.urllib.request import urlopen
 import openmc.data
 
 
-description = """
-Download ENDF/B-VII.1 ACE data from NNDC and convert it to an HDF5 library for
-use with OpenMC. This data is used for OpenMC's regression test suite.
-
-"""
-
-
 class CustomFormatter(argparse.ArgumentDefaultsHelpFormatter,
                       argparse.RawDescriptionHelpFormatter):
     pass
 
 parser = argparse.ArgumentParser(
-    description=description,
+    description=__doc__,
     formatter_class=CustomFormatter
 )
 parser.add_argument('-b', '--batch', action='store_true',
                     help='supresses standard in')
-parser.add_argument('-p', '--photo', default='generate_true',
-                    help='Whether to include photo-atomic interaction data')
+parser.add_argument('-n', '--neutron-only', action='store_false',
+                    help='Whether to exclude photon interaction/atomic data')
 args = parser.parse_args()
 
 
-baseUrl = 'http://www.nndc.bnl.gov/endf/b7.1/aceFiles/'
+base_url = 'http://www.nndc.bnl.gov/endf/b7.1/aceFiles/'
 files = ['ENDF-B-VII.1-neutron-293.6K.tar.gz',
          'ENDF-B-VII.1-tsl.tar.gz']
 checksums = ['9729a17eb62b75f285d8a7628ace1449',
@@ -48,10 +47,10 @@ block_size = 16384
 # ==============================================================================
 # DOWNLOAD FILES FROM NNDC SITE
 
-filesComplete = []
+files_complete = []
 for f in files:
     # Establish connection to URL
-    url = baseUrl + f
+    url = base_url + f
     req = urlopen(url)
 
     # Get file size from header
@@ -65,15 +64,15 @@ for f in files:
     if os.path.exists(f):
         if os.path.getsize(f) == file_size:
             print('Skipping ' + f)
-            filesComplete.append(f)
+            files_complete.append(f)
             continue
         else:
-            overwrite = input('Overwrite {0}? ([y]/n) '.format(f))
+            overwrite = input('Overwrite {}? ([y]/n) '.format(f))
             if overwrite.lower().startswith('n'):
                 continue
 
     # Copy file to disk
-    print('Downloading {0}... '.format(f), end='')
+    print('Downloading {}... '.format(f), end='')
     with open(f, 'wb') as fh:
         while True:
             chunk = req.read(block_size)
@@ -84,7 +83,7 @@ for f in files:
                 downloaded, downloaded * 100. / file_size)
             print(status + chr(8)*len(status), end='')
         print('')
-        filesComplete.append(f)
+        files_complete.append(f)
 
 # ==============================================================================
 # VERIFY MD5 CHECKSUMS
@@ -102,13 +101,13 @@ for f, checksum in zip(files, checksums):
 # EXTRACT FILES FROM TGZ
 
 for f in files:
-    if f not in filesComplete:
+    if f not in files_complete:
         continue
 
     # Extract files
     suffix = f[f.rindex('-') + 1:].rstrip('.tar.gz')
     with tarfile.open(f, 'r') as tgz:
-        print('Extracting {0}...'.format(f))
+        print('Extracting {}...'.format(f))
         tgz.extractall(path='nndc/' + suffix)
 
 # Move ACE files down one level
@@ -143,7 +142,7 @@ else:
 if not response or response.lower().startswith('y'):
     for f in files:
         if os.path.exists(f):
-            print('Removing {0}...'.format(f))
+            print('Removing {}...'.format(f))
             os.remove(f)
 
 # ==============================================================================
@@ -162,8 +161,7 @@ subprocess.call([ace2hdf5, '-d', 'nndc_hdf5', '--fission_energy_release',
                  fer_file] + ace_files)
 
 # Generate photo interaction library files
-if args.photo == 'generate_true':
+if not args.neutron_only:
     pwd = os.path.dirname(os.path.realpath(__file__))
     photo_endf = os.path.join(pwd, 'openmc-get-photo-endf71')
     subprocess.call([photo_endf, '-c', 'nndc_hdf5/cross_sections.xml'])
-
diff --git a/scripts/openmc-get-photo-endf71 b/scripts/openmc-get-photon-data
similarity index 65%
rename from scripts/openmc-get-photo-endf71
rename to scripts/openmc-get-photon-data
index 9920b27e2..0d9a2d264 100755
--- a/scripts/openmc-get-photo-endf71
+++ b/scripts/openmc-get-photon-data
@@ -1,34 +1,33 @@
 #!/usr/bin/env python
 
+"""
+Download ENDF/B-VII.1 ENDF data from NNDC for photo-atomic and atomic
+relaxation data and convert it to an HDF5 library for use with OpenMC.
+This data is used for photon transport in OpenMC.
+"""
+
 from __future__ import print_function
 import os
 import sys
 import shutil
 import zipfile
-import requests
 import argparse
-
 from io import BytesIO
 
+import requests
+
 import openmc.data
-from openmc.data import ATOMIC_SYMBOL
 
-description = """
-Download ENDF/B-VII.1 ENDF data from NNDC for photo-atomic and atomic
-relaxation data and convert it to an HDF5 library for use with OpenMC.
-This data is used for photon transport in OpenMC.
-
-"""
 
 class CustomFormatter(argparse.ArgumentDefaultsHelpFormatter,
                       argparse.RawDescriptionHelpFormatter):
     pass
 
 parser = argparse.ArgumentParser(
-    description=description,
+    description=__doc__,
     formatter_class=CustomFormatter
 )
-parser.add_argument('-c', '--cross-sections-file',
+parser.add_argument('-c', '--cross-sections',
                     help='cross_sections.xml file to append libraries to')
 args = parser.parse_args()
 
@@ -38,14 +37,12 @@ files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
 # ==============================================================================
 # DOWNLOAD FILES FROM NNDC SITE
 
-if not os.path.exists('photo_hdf5'):
-    os.mkdir('photo_hdf5')
+if not os.path.exists('photon_hdf5'):
+    os.mkdir('photon_hdf5')
 
 library = openmc.data.DataLibrary()
 
-filesComplete = []
 for f in files:
-
     # Establish connection to URL
     print('Downloading {}...'.format(f))
     url = base_url + f
@@ -56,30 +53,22 @@ for f in files:
 # GENERATE HDF5 LIBRARY
 
 for z in range(1, 101):
+    element = openmc.data.ATOMIC_SYMBOL[z]
+    print('Generating HDF5 file for Z={} ({})...'.format(z, element))
 
-    element = ATOMIC_SYMBOL[z]
-    print('Extracting {} interaction data...'.format(element))
-
-    # Load files
-    filename = 'photoat/photoat-{:03}_{}_000.endf'.format(z, element)
-    photo_file = 'photoat/' + element + '.endf'
-    shutil.move(filename, photo_file)
-
-    filename = 'atomic_relax/atom-{:03}_{}_000.endf'.format(z, element)
-    atom_file = 'atomic_relax/' + element + '.endf'
-    shutil.move(filename, atom_file)
-
-    hdf5_file = 'photo_hdf5/' + element + '.h5'
-    if os.path.isfile(hdf5_file):
-        os.remove(hdf5_file)
-
+    # Generate instance of IncidentPhoton
+    photo_file = os.path.join('photoat', 'photoat-{:03}_{}_000.endf'.format(z, element))
+    atom_file = os.path.join('atomic_relax', 'atom-{:03}_{}_000.endf'.format(z, element))
     f = openmc.data.IncidentPhoton.from_endf(photo_file, atom_file)
-    f.export_to_hdf5(hdf5_file)
+
+    # Write HDF5 file and register it
+    hdf5_file = os.path.join('photon_hdf5', element + '.h5')
+    f.export_to_hdf5(hdf5_file, 'w')
     library.register_file(hdf5_file)
 
 if args.cross_sections_file is not None:
     path = args.cross_sections_file
     library.export_to_xml(path, True)
 else:
-    path = 'photo_hdf5/cross_sections.xml'
+    path = os.path.join('photon_hdf5', 'cross_sections.xml')
     library.export_to_xml(path)

From cb0ebe62fbaf3193be4768e923aef58c85066331 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 19 Jul 2017 16:24:38 -0500
Subject: [PATCH 25/68] Improvements in scripts, remove append argument of
 DataLibrary.export_to_xml

---
 openmc/data/library.py         | 20 +++++++++++++-------
 scripts/openmc-get-nndc-data   |  8 ++++----
 scripts/openmc-get-photon-data | 18 ++++++++++--------
 src/constants.F90              |  4 ++--
 src/tally_filter.F90           |  1 -
 5 files changed, 29 insertions(+), 22 deletions(-)

diff --git a/openmc/data/library.py b/openmc/data/library.py
index baf8f6ae0..123a0aa84 100644
--- a/openmc/data/library.py
+++ b/openmc/data/library.py
@@ -63,7 +63,7 @@ class DataLibrary(EqualityMixin):
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
 
-    def export_to_xml(self, path='cross_sections.xml', append=False):
+    def export_to_xml(self, path='cross_sections.xml'):
         """Export cross section data library to an XML file.
 
         Parameters
@@ -75,17 +75,23 @@ class DataLibrary(EqualityMixin):
             Defaults to False.
 
         """
+        root = ET.Element('cross_sections')
 
-        if append:
-            root = ET.parse(path).getroot()
-        else:
-            root = ET.Element('cross_sections')
+        # Determine common directory for library paths
+        common_dir = os.path.dirname(os.path.commonprefix(
+            [lib['path'] for lib in self.libraries]))
+        if common_dir == '':
+            common_dir = '.'
+
+        directory = os.path.relpath(common_dir, os.path.dirname(path))
+        if directory != '.':
+            dir_element = ET.SubElement(root, "directory")
+            dir_element.text = directory
 
         for library in self.libraries:
             lib_element = ET.SubElement(root, "library")
             lib_element.set('materials', ' '.join(library['materials']))
-            lib_element.set('path', os.path.relpath(library['path'],
-                                                    os.path.dirname(path)))
+            lib_element.set('path', os.path.relpath(library['path'], common_dir))
             lib_element.set('type', library['type'])
 
         # Clean the indentation to be user-readable
diff --git a/scripts/openmc-get-nndc-data b/scripts/openmc-get-nndc-data
index e1cf926e5..8c39f6d05 100755
--- a/scripts/openmc-get-nndc-data
+++ b/scripts/openmc-get-nndc-data
@@ -32,11 +32,10 @@ parser = argparse.ArgumentParser(
 )
 parser.add_argument('-b', '--batch', action='store_true',
                     help='supresses standard in')
-parser.add_argument('-n', '--neutron-only', action='store_false',
+parser.add_argument('-n', '--neutron-only', action='store_true',
                     help='Whether to exclude photon interaction/atomic data')
 args = parser.parse_args()
 
-
 base_url = 'http://www.nndc.bnl.gov/endf/b7.1/aceFiles/'
 files = ['ENDF-B-VII.1-neutron-293.6K.tar.gz',
          'ENDF-B-VII.1-tsl.tar.gz']
@@ -163,5 +162,6 @@ subprocess.call([ace2hdf5, '-d', 'nndc_hdf5', '--fission_energy_release',
 # Generate photo interaction library files
 if not args.neutron_only:
     pwd = os.path.dirname(os.path.realpath(__file__))
-    photo_endf = os.path.join(pwd, 'openmc-get-photo-endf71')
-    subprocess.call([photo_endf, '-c', 'nndc_hdf5/cross_sections.xml'])
+    photo_endf = os.path.join(pwd, 'openmc-get-photon-data')
+    subprocess.call([photo_endf, '-c', 'cross_sections.xml'],
+                    cwd='nndc_hdf5')
diff --git a/scripts/openmc-get-photon-data b/scripts/openmc-get-photon-data
index 0d9a2d264..b7025db74 100755
--- a/scripts/openmc-get-photon-data
+++ b/scripts/openmc-get-photon-data
@@ -40,7 +40,6 @@ files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
 if not os.path.exists('photon_hdf5'):
     os.mkdir('photon_hdf5')
 
-library = openmc.data.DataLibrary()
 
 for f in files:
     # Establish connection to URL
@@ -50,7 +49,15 @@ for f in files:
     zipfile.ZipFile(BytesIO(r.content)).extractall()
 
 # ==============================================================================
-# GENERATE HDF5 LIBRARY
+# GENERATE HDF5 DATA LIBRARY
+
+# If previous cross_sections.xml was specified, load it in
+if args.cross_sections is not None:
+    lib_path = args.cross_sections
+    library = openmc.data.DataLibrary.from_xml(lib_path)
+else:
+    lib_path = os.path.join('photon_hdf5', 'cross_sections.xml')
+    library = openmc.data.DataLibrary()
 
 for z in range(1, 101):
     element = openmc.data.ATOMIC_SYMBOL[z]
@@ -66,9 +73,4 @@ for z in range(1, 101):
     f.export_to_hdf5(hdf5_file, 'w')
     library.register_file(hdf5_file)
 
-if args.cross_sections_file is not None:
-    path = args.cross_sections_file
-    library.export_to_xml(path, True)
-else:
-    path = os.path.join('photon_hdf5', 'cross_sections.xml')
-    library.export_to_xml(path)
+library.export_to_xml(lib_path)
diff --git a/src/constants.F90 b/src/constants.F90
index 16d266a5a..cdc3be5c5 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -341,8 +341,8 @@ module constants
        SCORE_DELAYED_NU_FISSION = -19, & ! delayed neutron production rate
        SCORE_PROMPT_NU_FISSION  = -20, & ! prompt neutron production rate
        SCORE_INVERSE_VELOCITY   = -21, & ! flux-weighted inverse velocity
-       SCORE_FISS_Q_RECOV       = -22, & ! recoverable fission Q-value
-       SCORE_FISS_Q_PROMPT      = -23, & ! prompt fission Q-value
+       SCORE_FISS_Q_PROMPT      = -22, & ! prompt fission Q-value
+       SCORE_FISS_Q_RECOV       = -23, & ! recoverable fission Q-value
        SCORE_DECAY_RATE         = -24    ! delayed neutron precursor decay rate
 
   ! Maximum scattering order supported
diff --git a/src/tally_filter.F90 b/src/tally_filter.F90
index a010a61d5..dc8136b44 100644
--- a/src/tally_filter.F90
+++ b/src/tally_filter.F90
@@ -63,7 +63,6 @@ module tally_filter
 !===============================================================================
   type, extends(TallyFilter) :: ParticleFilter
     integer, allocatable :: particles(:)
-    type(DictIntInt)     :: map
   contains
     procedure :: get_next_bin => get_next_bin_particle
     procedure :: to_statepoint => to_statepoint_particle

From 58992b02c3a9803fbda09b9328e82e98a043e721 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Thu, 20 Jul 2017 08:11:14 -0500
Subject: [PATCH 26/68] Fix writing of energy cutoff, few other issues

---
 openmc/settings.py                             | 2 +-
 src/input_xml.F90                              | 4 ++++
 src/physics_mg.F90                             | 3 +++
 tests/test_energy_cutoff/inputs_true.dat       | 2 +-
 tests/test_energy_cutoff/test_energy_cutoff.py | 2 +-
 5 files changed, 10 insertions(+), 3 deletions(-)

diff --git a/openmc/settings.py b/openmc/settings.py
index 84f77312d..5f8b53075 100644
--- a/openmc/settings.py
+++ b/openmc/settings.py
@@ -964,7 +964,7 @@ class Settings(object):
     def _create_cutoff_subelement(self, root):
         if self._cutoff is not None:
             element = ET.SubElement(root, "cutoff")
-            for key, value in self.items():
+            for key, value in self._cutoff.items():
                 subelement = ET.SubElement(element, key)
                 subelement.text = str(value)
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index e6930247f..84c70b87b 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -624,6 +624,10 @@ contains
       end if
       if (check_for_node(node_cutoff, "energy_neutron")) then
         call get_node_value(node_cutoff, "energy_neutron", energy_cutoff(1))
+      elseif (check_for_node(node_cutoff, "energy")) then
+        call warning("The use of an <energy> cutoff is deprecated and should &
+             &be replaced by <energy_neutron>.")
+        call get_node_value(node_cutoff, "energy", energy_cutoff(1))
       end if
       if (check_for_node(node_cutoff, "energy_photon")) then
         call get_node_value(node_cutoff, "energy_photon", energy_cutoff(2))
diff --git a/src/physics_mg.F90 b/src/physics_mg.F90
index b5d34838c..198809994 100644
--- a/src/physics_mg.F90
+++ b/src/physics_mg.F90
@@ -250,6 +250,9 @@ contains
       ! Bank source neutrons by copying particle data
       bank_array(i) % xyz = p % coord(1) % xyz
 
+      ! Set particle as neutron
+      bank_array(i) % particle = NEUTRON
+
       ! Set weight of fission bank site
       bank_array(i) % wgt = ONE/weight
 
diff --git a/tests/test_energy_cutoff/inputs_true.dat b/tests/test_energy_cutoff/inputs_true.dat
index 17851b05a..bb02369dc 100644
--- a/tests/test_energy_cutoff/inputs_true.dat
+++ b/tests/test_energy_cutoff/inputs_true.dat
@@ -27,7 +27,7 @@
     <energy parameters="988000.0 2.249e-06" type="watt" />
   </source>
   <cutoff>
-    <energy>4.0</energy>
+    <energy_neutron>4.0</energy_neutron>
   </cutoff>
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
diff --git a/tests/test_energy_cutoff/test_energy_cutoff.py b/tests/test_energy_cutoff/test_energy_cutoff.py
index 3aa3400c7..ceefa7905 100755
--- a/tests/test_energy_cutoff/test_energy_cutoff.py
+++ b/tests/test_energy_cutoff/test_energy_cutoff.py
@@ -41,7 +41,7 @@ class EnergyCutoffTestHarness(PyAPITestHarness):
         settings_file.run_mode = 'fixed source'
         settings_file.batches = 10
         settings_file.particles = 100
-        settings_file.cutoff = {'energy': energy_cutoff}
+        settings_file.cutoff = {'energy_neutron': energy_cutoff}
         bounds = [-1, -1, -1, 1, 1, 1]
         uniform_dist = openmc.stats.Box(bounds[:3], bounds[3:])
         watt_dist = openmc.stats.Watt()

From 2303ca35df8b9e86861a947dbc2673d750905f73 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 6 Oct 2017 11:58:11 -0500
Subject: [PATCH 27/68] Added script for generating HDF5 stopping power data;
 Added bremsstrahlung DCS data from Seltzer and Berger and functionality to
 convert to HDF5

---
 openmc/data/BREMX.DAT               | 28521 ++++++++++++++++++++++++++
 openmc/data/photon.py               |   116 +-
 scripts/openmc-make-stopping-powers |    54 +
 3 files changed, 28686 insertions(+), 5 deletions(-)
 create mode 100644 openmc/data/BREMX.DAT
 create mode 100755 scripts/openmc-make-stopping-powers

diff --git a/openmc/data/BREMX.DAT b/openmc/data/BREMX.DAT
new file mode 100644
index 000000000..612dd728e
--- /dev/null
+++ b/openmc/data/BREMX.DAT
@@ -0,0 +1,28521 @@
+ BREMSPEC-2 @D TOTAL ELECTRON-ATOM BREMSSTRAHLUNG SPECTRA,  
+ (BETA**2/Z**2)*K*(DSIGMA/DK) IN MB, FOR Z = 1 TO 100 AND FOR
+ INCIDENT ELECTRON KINETIC ENERGIES FROM 1 KEV TO 10 GEV.
+ S. M. SELTZER, NATIONAL BUREAU OF STANDARDS, 5 SEP 84.
+    57    30
+     0.00100     0.00150     0.00200     0.00300     0.00400     0.00500
+     0.00600     0.00800     0.01000     0.01500     0.02000     0.03000
+     0.04000     0.05000     0.06000     0.08000     0.10000     0.15000
+     0.20000     0.30000     0.40000     0.50000     0.60000     0.80000
+     1.00000     1.50000     2.00000     3.00000     4.00000     5.00000
+     6.00000     8.00000    10.00000    15.00000    20.00000    30.00000
+    40.00000    50.00000    60.00000    80.00000   100.00000   150.00000
+   200.00000   300.00000   400.00000   500.00000   600.00000   800.00000
+  1000.00000  1500.00000  2000.00000  3000.00000  4000.00000  5000.00000
+  6000.00000  8000.00000 10000.00000
+     0.00000     0.05000     0.10000     0.15000     0.20000     0.25000
+     0.30000     0.35000     0.40000     0.45000     0.50000     0.55000
+     0.60000     0.65000     0.70000     0.75000     0.80000     0.85000
+     0.90000     0.92500     0.95000     0.97000     0.99000     0.99500
+     0.99900     0.99950     0.99990     0.99995     0.99999     1.00000
+     7.85327     7.83328     7.74599     7.61411     7.44648     7.25292
+     7.03983     6.81482     6.58628     6.35593     6.12420     5.89276
+     5.66431     5.44261     5.22956     5.02806     4.84142     4.67199
+     4.52130     4.45442     4.40017     4.37233     4.36154     4.36352
+     4.36397     4.36376     4.36476     4.36555     4.36623     4.36018
+     8.38529     8.39187     8.27239     8.07164     7.81859     7.54226
+     7.25267     6.95767     6.66559     6.37667     6.08974     5.80585
+     5.52694     5.25608     4.99307     4.73698     4.48638     4.23887
+     4.00420     3.90445     3.82824     3.79020     3.75410     3.74301
+     3.74069     3.74125     3.73944     3.73793     3.73665     3.75587
+     8.80528     8.80075     8.63765     8.37704     8.05882     7.72174
+     7.37749     7.03399     6.69913     6.37253     6.05210     5.73860
+     5.43147     5.13207     4.83927     4.55066     4.26311     3.97230
+     3.68231     3.54818     3.43720     3.37442     3.32562     3.31227
+     3.30778     3.30809     3.30606     3.30449     3.30320     3.32040
+     9.44642     9.39057     9.13992     8.78090     8.36532     7.94143
+     7.52170     7.11342     6.72301     6.34907     5.98809     5.64072
+     5.30179     4.96954     4.64206     4.31596     3.98685     3.64834
+     3.29150     3.10925     2.94438     2.83802     2.76388     2.74751
+     2.73747     2.73670     2.73498     2.73407     2.73342     2.73968
+     9.92979     9.81696     9.48791     9.05010     8.56198     8.07642
+     7.60536     7.15446     6.72841     6.32441     5.93852     5.57117
+     5.21388     4.86271     4.51537     4.16819     3.81616     3.45146
+     3.05658     2.84577     2.64672     2.50927     2.40890     2.38760
+     2.37152     2.36967     2.36798     2.36753     2.36730     2.36695
+    10.31651    10.15055     9.75274     9.24941     8.70338     8.17030
+     7.66113     7.17936     6.72780     6.30223     5.89892     5.51753
+     5.14787     4.78416     4.42392     4.06325     3.69669     3.31538
+     2.89659     2.66790     2.44621     2.28613     2.16150     2.13454
+     2.11267     2.10989     2.10799     2.10778     2.10776     2.10417
+    10.63768    10.42400     9.96565     9.40625     8.81204     8.24059
+     7.70162     7.19621     6.72507     6.28299     5.86644     5.47405
+     5.09523     4.72252     4.35324     3.98327     3.60676     3.21401
+     2.77933     2.53906     2.30166     2.12438     1.97783     1.94509
+     1.91795     1.91438     1.91213     1.91201     1.91206     1.90727
+    11.14991    10.85602    10.29567     9.64392     8.97229     8.34139
+     7.75783     7.21810     6.71838     6.25196     5.81568     5.40617
+     5.01426     4.62938     4.24845     3.86677     3.47771     3.07040
+     2.61730     2.36447     2.10745     1.90541     1.72107     1.67740
+     1.64123     1.63642     1.63332     1.63313     1.63311     1.62900
+    11.55073    11.18994    10.54520     9.81903     9.08677     8.41120
+     7.79509     7.23094     6.71118     6.22636     5.77566     5.35307
+     4.95213     4.55943     4.17153     3.78303     3.38660     2.97075
+     2.50858     2.25027     1.98179     1.76244     1.54766     1.49466
+     1.45120     1.44545     1.44153     1.44117     1.44100     1.43872
+    12.29079    11.78779    10.97502    10.10980     9.26918     8.51677
+     7.84625     7.24114     6.68847     6.16939     5.69531     5.24968
+     4.83535     4.43235     4.03605     3.63949     3.23420     2.80880
+     2.34021     2.07873     1.79537     1.54855     1.28189     1.21231
+     1.15595     1.14858     1.14311     1.14237     1.14187     1.14276
+    13.06510    12.13155    11.10834    10.19703     9.36966     8.61214
+     7.91526     7.27162     6.67443     6.11665     5.61692     5.15458
+     4.73425     4.32892     3.93286     3.54035     3.14124     2.71550
+     2.23943     1.97444     1.68362     1.42449     1.12865     1.04464
+     0.98097     0.97364     0.96670     0.96568     0.96479     0.96670
+    13.83092    12.70853    11.49943    10.45149     9.51904     8.67719
+     7.91473     7.22469     6.58019     5.99878     5.48748     5.01611
+     4.59200     4.18824     3.79203     3.39849     2.99905     2.57710
+     2.10901     1.84578     1.54922     1.27600     0.94702     0.84875
+     0.77610     0.76780     0.75968     0.75848     0.75736     0.75856
+    14.40859    13.11946    11.76323    10.61131     9.60026     8.69773
+     7.88742     7.16059     6.48788     5.88807     5.37302     4.89803
+     4.46954     4.07056     3.67769     3.28673     2.89039     2.47464
+     2.01634     1.75717     1.46066     1.18207     0.83688     0.73180
+     0.65460     0.64571     0.63710     0.63591     0.63478     0.63488
+    14.90026    13.41782    11.92174    10.68494     9.62016     8.68659
+     7.85752     7.11100     6.42614     5.81540     5.29513     4.81166
+     4.37024     3.97017     3.57475     3.17836     2.77700     2.36995
+     1.93962     1.69464     1.40109     1.11246     0.75437     0.65417
+     0.57239     0.56197     0.55364     0.55265     0.55175     0.55079
+    15.35082    13.68326    12.06199    10.74995     9.63605     8.67348
+     7.82683     7.05764     6.35576     5.73676     5.20765     4.71492
+     4.26168     3.86279     3.47453     3.09009     2.70378     2.30686
+     1.87668     1.63000     1.33739     1.05345     0.70046     0.59640
+     0.50947     0.49914     0.49273     0.49200     0.49043     0.48896
+    16.19688    14.15639    12.30348    10.85188     9.64741     8.62750
+     7.74516     6.94383     6.21365     5.59476     5.06022     4.56222
+     4.09769     3.69812     3.31846     2.93816     2.55313     2.16640
+     1.76286     1.53304     1.25404     0.97190     0.60884     0.50823
+     0.42480     0.41392     0.40568     0.40486     0.40420     0.40215
+    16.93994    14.54746    12.51018    10.95374     9.68561     8.61574
+     7.68902     6.85892     6.10705     5.48147     4.93742     4.42741
+     3.95051     3.54457     3.17904     2.81232     2.43771     2.05965
+     1.66956     1.45024     1.17971     0.90312     0.54756     0.44837
+     0.36484     0.35362     0.34590     0.34523     0.34458     0.34276
+    18.73528    15.40073    12.95641    11.18537     9.79845     8.62800
+     7.59189     6.68532     5.91765     5.27548     4.71613     4.19262
+     3.69869     3.26130     2.90125     2.55315     2.20083     1.84924
+     1.49031     1.28883     1.03867     0.78035     0.44445     0.34997
+     0.27040     0.25974     0.25217     0.25134     0.25037     0.25056
+    20.30812    16.24655    13.46393    11.44636     9.87265     8.59427
+     7.50890     6.57378     5.80803     5.16658     4.59548     4.05972
+     3.54913     3.08097     2.69354     2.35514     2.02247     1.69651
+     1.36181     1.17128     0.93752     0.69742     0.38029     0.28903
+     0.21510     0.20557     0.19788     0.19662     0.19574     0.19736
+    23.25490    17.49451    14.20286    11.95736    10.20457     8.74324
+     7.55480     6.56122     5.74637     5.07201     4.47291     3.91521
+     3.38858     2.89818     2.46792     2.12401     1.80810     1.50088
+     1.19416     1.02371     0.81248     0.59325     0.30563     0.22444
+     0.15659     0.14751     0.14062     0.13965     0.13840     0.14057
+    25.73999    18.65190    14.96648    12.45346    10.52676     8.91933
+     7.65840     6.65026     5.81635     5.10944     4.48261     3.90504
+     3.36210     2.85178     2.38848     2.00381     1.69553     1.39277
+     1.09616     0.94182     0.74576     0.53805     0.26675     0.19040
+     0.12737     0.11900     0.11240     0.11144     0.11064     0.11164
+    27.89619    19.67752    15.68138    12.91435    10.84461     9.14726
+     7.83063     6.79875     5.94536     5.20942     4.55527     3.95813
+     3.39965     2.87286     2.38574     1.96227     1.63388     1.33553
+     1.04524     0.89566     0.70623     0.50542     0.24420     0.17165
+     0.11057     0.10236     0.09614     0.09539     0.09474     0.09447
+    29.80029    20.59290    16.33705    13.33606    11.13591     9.39107
+     8.04152     6.98293     6.10459     5.34166     4.66250     4.04611
+     3.47232     2.93068     2.42441     1.96998     1.60535     1.30772
+     1.01954     0.87154     0.68462     0.48684     0.23085     0.16021
+     0.09989     0.09175     0.08578     0.08518     0.08465     0.08346
+    32.99527    22.15825    17.47101    14.09663    11.67971     9.88116
+     8.49911     7.39585     6.46656     5.65523     4.93383     4.28220
+     3.67859     3.10903     2.57051     2.06955     1.63370     1.30432
+     1.01235     0.86259     0.67412     0.47545     0.21913     0.14830
+     0.08758     0.07944     0.07362     0.07316     0.07277     0.07106
+    35.56744    23.45410    18.40639    14.76335    12.21226    10.36761
+     8.96008     7.82075     6.84914     5.99783     5.24143     4.55847
+     3.92651     3.33016     2.76279     2.22429     1.73213     1.33973
+     1.03784     0.88284     0.68809     0.48310     0.21775     0.14378
+     0.08129     0.07302     0.06707     0.06658     0.06621     0.06494
+    40.25667    25.88895    20.16734    16.11061    13.49273    11.54986
+    10.05522     8.82601     7.77255     6.84719     6.02094     5.27030
+     4.57487     3.91872     3.28973     2.67767     2.08530     1.54736
+     1.15454     0.98002     0.76033     0.52957     0.23020     0.14592
+     0.07648     0.06743     0.06039     0.05956     0.05892     0.05899
+    43.42175    27.55630    21.44513    17.21954    14.61232    12.60693
+    11.03273     9.72429     8.60526     7.62343     6.74383     5.94048
+     5.19452     4.48945     3.80939     3.13809     2.47190     1.83722
+     1.30579     1.09742     0.84623     0.58720     0.25009     0.15595
+     0.07837     0.06793     0.05907     0.05779     0.05640     0.05726
+    47.38277    29.69830    23.28105    19.06989    16.37830    14.28566
+    12.62539    11.23433    10.03020     8.96246     8.00033     7.11840
+     6.29465     5.51005     4.74790     3.99052     3.22514     2.45271
+     1.69363     1.34656     1.02416     0.70299     0.29812     0.18437
+     0.08723     0.07389     0.06126     0.05855     0.05605     0.05579
+    49.85606    30.87401    24.48538    20.48300    17.77687    15.63906
+    13.91354    12.45251    11.17929    10.04591     9.02231     8.08278
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+     7.77180     7.50428     7.27390     7.08072     6.92477     6.80583
+     6.72285     6.67577     6.66673     6.69446     6.75736     6.85353
+     6.97451     7.03881     7.09745     7.10874     6.84745     6.49877
+     5.00887     4.06303     2.37118     1.98430     1.68624     1.61933
+    10.18590     9.67009     9.21072     8.79229     8.41338     8.07289
+     7.77000     7.50418     7.27519     7.08294     6.92734     6.80780
+     6.72233     6.67098     6.65900     6.69200     6.77139     6.87800
+     6.98837     7.04620     7.10808     7.13525     6.92558     6.61722
+     5.22316     4.29020     2.50712     2.07026     1.70121     1.61929
+    10.16497     9.66412     9.21150     8.79613     8.41793     8.07702
+     7.77314     7.50624     7.27655     7.08387     6.92786     6.80842
+     6.72572     6.68043     6.67395     6.70302     6.76489     6.86142
+     6.99379     7.07089     7.14075     7.15747     7.00752     6.83887
+     5.53772     4.59051     2.74987     2.26664     1.72538     1.61923
+    10.15964     9.66297     9.21141     8.79623     8.41784     8.07681
+     7.77288     7.50594     7.27618     7.08360     6.92809     6.80952
+     6.72726     6.68145     6.67379     6.70184     6.76413     6.86420
+     6.99847     7.07326     7.15144     7.20361     7.10145     6.87405
+     5.75349     4.90604     2.97594     2.39944     1.76217     1.61918
+
\ No newline at end of file
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index d725c8975..c42defb9e 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -80,6 +80,20 @@ _REACTION_NAME = {
 # is a 2D array with shape (n_shells, n_momentum_values) stored on the key Z
 _COMPTON_PROFILES = {}
 
+# Stopping powers are read from a pre-generated HDF5 file when they are first
+# needed. The dictionary stores an array of energy values at which the other
+# quantities are tabulated with the key 'energy' and for each element has the
+# mass density, the mean excitation energy, and arrays containing the collision
+# stopping powers, radiative stopping powers, and the density effect parameter
+# stored on the key 'Z'.
+_STOPPING_POWERS = {}
+
+# Scaled bremsstrahlung DCSs are read from a data file provided by Selzter and
+# Berger when they are first needed. The dictionary stores an array of n
+# incident electron kinetic energies with key 'electron_energies', an array of
+# k reduced photon energies with key 'photon_energies', and the cross sections
+# for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
+_BREMSSTRAHLUNG = {}
 
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
@@ -257,11 +271,11 @@ class AtomicRelaxation(EqualityMixin):
 class IncidentPhoton(EqualityMixin):
     """Photon interaction data.
 
-    This class stores photo-atomic, photo-nuclear, atomic relaxation, and
-    Compton profile data assembled from different sources. To create an
-    instance, the factory method :meth:`IncidentPhoton.from_endf` can be
-    used. To add atomic relaxation or Compton profile data, set the
-    :attr:`IncidentPhoton.atomic_relaxation` and
+    This class stores photo-atomic, photo-nuclear, atomic relaxation, 
+    Compton profile, stopping power, and bremsstrahlung data assembled from
+    different sources. To create an instance, the factory method
+    :meth:`IncidentPhoton.from_endf` can be used. To add atomic relaxation or
+    Compton profile data, set the :attr:`IncidentPhoton.atomic_relaxation` and
     :attr:`IncidentPhoton.compton_profiles` attributes directly.
 
     Parameters
@@ -282,6 +296,19 @@ class IncidentPhoton(EqualityMixin):
         the projection of the electron momentum on the scattering vector,
         :math:`p_z` for each subshell). Note that subshell occupancies may not
         match the atomic relaxation data.
+    stopping_powers : dict
+        Dictionary of stopping power data with keys 'energy', 'density' (mass
+        density in g/cm:sup:`3`), 'I' (mean excitation energy), 's_collision'
+        (collision stopping power in MeV cm:sup:`2`/g), 's_radiative'
+        (radiative stopping power in MeV cm:sup:`2`/g), and 'density_effect'
+        (density effect parameter).
+    bremsstrahlung : dict
+        Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
+        (incident electron kinetic energy values in MeV), 'photon_energy'
+        (ratio of the energy of the emitted photon to the incident electron
+        kinetic energy), and 'dcs' (cross sectin values). The cross sections
+        are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`, where
+        :math:`E_k` is the energy of the emitted photon.
     reactions : collections.OrderedDict
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
@@ -297,6 +324,8 @@ class IncidentPhoton(EqualityMixin):
         self.reactions = OrderedDict()
         self.summed_reactions = OrderedDict()
         self.compton_profiles = {}
+        self.stopping_powers = {}
+        self.bremsstrahlung = {}
 
     def __contains__(self, mt):
         return mt in self.reactions or mt in self.summed_reactions
@@ -396,6 +425,60 @@ class IncidentPhoton(EqualityMixin):
         data.compton_profiles['binding_energy'] = profile['binding_energy']
         data.compton_profiles['J'] = [Tabulated1D(pz, J_k) for J_k in profile['J']]
 
+        # Load stopping power data if it has not yet been loaded
+        if not _STOPPING_POWERS:
+            filename = os.path.join(os.path.dirname(__file__), 'stopping_powers.h5')
+            with h5py.File(filename, 'r') as f:
+                _STOPPING_POWERS['energy'] = f['energy'].value
+                for i in range(1, 99):
+                    group = f['{:03}'.format(i)]
+                    _STOPPING_POWERS[i] = {'density': group.attrs['density'],
+                                           'I': group.attrs['I'],
+                                           's_collision': group['s_collision'].value,
+                                           's_radiative': group['s_radiative'].value,
+                                           'density_effect': group['density_effect'].value}
+
+        # Add stopping power data
+        if Z < 99:
+            data.stopping_powers['energy'] = _STOPPING_POWERS['energy']
+            S = _STOPPING_POWERS[Z]
+            keys = ['density', 'I', 's_collision', 's_radiative', 'density_effect']
+            for k in keys:
+                data.stopping_powers[k] = S[k]
+
+        # Load bremsstrahlung data if it has not yet been loaded
+        if not _BREMSSTRAHLUNG:
+            filename = os.path.join(os.path.dirname(__file__), 'BREMX.DAT')
+            brem = open(filename, 'r').read().split()
+
+            # Get number of tabulated electron and photon energy values
+            n = int(brem[37])
+            k = int(brem[38])
+
+            # Index in data
+            j = 39
+
+            # Get incident electron kinetic energy values
+            _BREMSSTRAHLUNG['electron_energy'] = [float(x) for x in brem[j:j+n]]
+            j += n
+
+            # Get reduced photon energy values
+            _BREMSSTRAHLUNG['photon_energy'] = [float(x) for x in brem[j:j+k]]
+            j += k
+
+            for i in range(1, 101):
+                # Get the scaled cross section values for each electron energy and
+                # reduced photon energy for this Z
+                dcs = np.reshape([float(x) for x in brem[j:j+k*n]], (n, k))
+                j += k*n
+
+                _BREMSSTRAHLUNG[i] = {'dcs': dcs}
+
+        # Add bremsstrahlung DCS data
+        data.bremsstrahlung['electron_energy'] = _BREMSSTRAHLUNG['electron_energy']
+        data.bremsstrahlung['photon_energy'] = _BREMSSTRAHLUNG['photon_energy']
+        data.bremsstrahlung['dcs'] = _BREMSSTRAHLUNG[Z]['dcs']
+
         return data
 
     def export_to_hdf5(self, path, mode='a'):
@@ -515,6 +598,29 @@ class IncidentPhoton(EqualityMixin):
             J = np.array([Jk.y for Jk in profile['J']])
             compton_group.create_dataset('J', data=J)
 
+        # Write stopping powers
+        if self.stopping_powers:
+            s_group = group.create_group('stopping_powers')
+
+            S = self.stopping_powers
+            s_group.attrs['density'] = S['density']
+            s_group.attrs['I'] = S['I']
+
+            keys = ['energy', 's_collision', 's_radiative', 'density_effect']
+            for k in keys:
+                s_group.create_dataset(k, data=S[k])
+
+        # Write bremsstrahlung
+        if self.bremsstrahlung:
+            brem_group = group.create_group('bremsstrahlung')
+
+            brem = self.bremsstrahlung
+            brem_group.create_dataset('electron_energy',
+                                      data=brem['electron_energy'])
+            brem_group.create_dataset('photon_energy',
+                                      data=brem['photon_energy'])
+            brem_group.create_dataset('dcs', data=brem['dcs'])
+
 
 class PhotonReaction(EqualityMixin):
     """Photon-induced reaction
diff --git a/scripts/openmc-make-stopping-powers b/scripts/openmc-make-stopping-powers
new file mode 100755
index 000000000..5a9c255a1
--- /dev/null
+++ b/scripts/openmc-make-stopping-powers
@@ -0,0 +1,54 @@
+#!/usr/bin/env python
+
+from __future__ import print_function
+
+from six.moves.urllib.parse import urlencode
+from six.moves.urllib.request import urlopen
+from lxml import html
+import numpy as np
+import h5py
+
+from openmc.data import ATOMIC_SYMBOL
+
+
+base_url = 'https://physics.nist.gov/cgi-bin/Star/e_table-t.pl'
+energies = np.logspace(-3, 3, 200)
+data = {'matno': '', 'Energies': '\n'.join(str(x) for x in energies)}
+columns = {1: 's_collision', 2: 's_radiative', 4: 'density_effect'}
+
+# ==============================================================================
+# SCRAPE DATA FROM ESTAR SITE AND GENERATE STOPPING POWER HDF5 FILE
+
+print('Generating stopping_powers.h5...')
+
+with h5py.File('stopping_powers.h5', 'w') as f:
+
+    # Write energies
+    f.create_dataset('energy', data=energies)
+
+    for Z in range(1, 99):
+        print('Processing {} data...'.format(ATOMIC_SYMBOL[Z]))
+
+        # Update form-encoded data to send in POST request for this element
+        data['matno'] = '{:03}'.format(Z)
+        payload = urlencode(data).encode("utf-8")
+
+        # Retrieve data from ESTAR site
+        r = urlopen(url=base_url, data=payload).read()
+
+        # Remove text and reformat data
+        r = html.fromstring(r).xpath('//pre//text()')
+        values = np.fromstring(' '.join(r[12:-5]), sep=' ').reshape((-1, 5)).T
+
+        # Create group for this element
+        group = f.create_group('{:03}'.format(Z))
+
+        # Write the density and mean excitation energy
+        attributes = np.fromstring(r[3], sep=' ')
+        group.attrs['density'] = attributes[1]
+        group.attrs['I'] = attributes[2]
+
+        # Write collision and radiative stopping powers and density effect
+        # parameter
+        for i in columns:
+            group.create_dataset(columns[i], data=values[i])

From 63bf5f5773df307ea2a1d73090155a2e12f7d422 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Tue, 10 Oct 2017 19:19:02 -0500
Subject: [PATCH 28/68] Address #9 comments

---
 openmc/data/photon.py          |  23 +++++++++--------------
 openmc/data/stopping_powers.h5 | Bin 0 -> 685536 bytes
 setup.py                       |  11 +----------
 3 files changed, 10 insertions(+), 24 deletions(-)
 create mode 100644 openmc/data/stopping_powers.h5

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index c42defb9e..d2750d934 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -441,10 +441,7 @@ class IncidentPhoton(EqualityMixin):
         # Add stopping power data
         if Z < 99:
             data.stopping_powers['energy'] = _STOPPING_POWERS['energy']
-            S = _STOPPING_POWERS[Z]
-            keys = ['density', 'I', 's_collision', 's_radiative', 'density_effect']
-            for k in keys:
-                data.stopping_powers[k] = S[k]
+            data.stopping_powers.update(_STOPPING_POWERS[Z])
 
         # Load bremsstrahlung data if it has not yet been loaded
         if not _BREMSSTRAHLUNG:
@@ -459,17 +456,17 @@ class IncidentPhoton(EqualityMixin):
             j = 39
 
             # Get incident electron kinetic energy values
-            _BREMSSTRAHLUNG['electron_energy'] = [float(x) for x in brem[j:j+n]]
+            _BREMSSTRAHLUNG['electron_energy'] = np.fromiter(brem[j:j+n], float, n)
             j += n
 
             # Get reduced photon energy values
-            _BREMSSTRAHLUNG['photon_energy'] = [float(x) for x in brem[j:j+k]]
+            _BREMSSTRAHLUNG['photon_energy'] = np.fromiter(brem[j:j+k], float, k)
             j += k
 
             for i in range(1, 101):
                 # Get the scaled cross section values for each electron energy and
                 # reduced photon energy for this Z
-                dcs = np.reshape([float(x) for x in brem[j:j+k*n]], (n, k))
+                dcs = np.reshape(np.fromiter(brem[j:j+n*k], float, n*k), (n, k))
                 j += k*n
 
                 _BREMSSTRAHLUNG[i] = {'dcs': dcs}
@@ -602,13 +599,11 @@ class IncidentPhoton(EqualityMixin):
         if self.stopping_powers:
             s_group = group.create_group('stopping_powers')
 
-            S = self.stopping_powers
-            s_group.attrs['density'] = S['density']
-            s_group.attrs['I'] = S['I']
-
-            keys = ['energy', 's_collision', 's_radiative', 'density_effect']
-            for k in keys:
-                s_group.create_dataset(k, data=S[k])
+            for key, value in self.stopping_powers.items():
+                if key in ('density', 'I'):
+                    s_group.attrs[key] = value
+                else:
+                    s_group.create_dataset(key, data=value)
 
         # Write bremsstrahlung
         if self.bremsstrahlung:
diff --git a/openmc/data/stopping_powers.h5 b/openmc/data/stopping_powers.h5
new file mode 100644
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literal 0
HcmV?d00001

diff --git a/setup.py b/setup.py
index d0c6bd5b2..ab93748b0 100755
--- a/setup.py
+++ b/setup.py
@@ -37,7 +37,7 @@ kwargs = {'name': 'openmc',
           # Data files and librarries
           'package_data': {
               'openmc': ['_libopenmc.{}'.format(suffix)],
-              'openmc.data': ['mass.mas12', 'fission_Q_data_endfb71.h5']
+              'openmc.data': ['mass.mas12', '*.h5']
           },
 
           # Metadata
@@ -67,15 +67,6 @@ if have_setuptools:
             'vtk': ['vtk', 'silomesh'],
             'validate': ['lxml']
         },
-
-        # Data files
-        'package_data': {
-            'openmc.data': [
-                'mass.mas12',
-                'fission_Q_data_endfb71.h5',
-                'compton_profiles.h5'
-            ]
-        },
     })
 
 # If Cython is present, add resonance reconstruction capability

From ae6e90fb6ef9b19ad9276a14e65c0057effdbc16 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 15 Nov 2017 10:18:49 -0700
Subject: [PATCH 29/68] Implementing TTB

---
 openmc/data/photon.py |  30 +++++--
 src/global.F90        |   5 +-
 src/input_xml.F90     |   6 ++
 src/photon_header.F90 | 179 ++++++++++++++++++++++++++++++++++++++++++
 4 files changed, 211 insertions(+), 9 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index d2750d934..c918a4dd4 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -448,26 +448,40 @@ class IncidentPhoton(EqualityMixin):
             filename = os.path.join(os.path.dirname(__file__), 'BREMX.DAT')
             brem = open(filename, 'r').read().split()
 
+            # Incident electron kinetic energy grid
+            _BREMSSTRAHLUNG['electron_energy'] = np.logspace(-3, 3, 200)
+            log_energy = np.log(_BREMSSTRAHLUNG['electron_energy'])
+    
             # Get number of tabulated electron and photon energy values
             n = int(brem[37])
             k = int(brem[38])
 
             # Index in data
-            j = 39
+            p = 39
 
-            # Get incident electron kinetic energy values
-            _BREMSSTRAHLUNG['electron_energy'] = np.fromiter(brem[j:j+n], float, n)
-            j += n
+            # Get log of incident electron kinetic energy values, used for cubic
+            # spline interpolation in log energy
+            logx = np.log(np.fromiter(brem[p:p+n], float, n))
+            p += n
 
             # Get reduced photon energy values
-            _BREMSSTRAHLUNG['photon_energy'] = np.fromiter(brem[j:j+k], float, k)
-            j += k
+            _BREMSSTRAHLUNG['photon_energy'] = np.fromiter(brem[p:p+k], float, k)
+            p += k
 
             for i in range(1, 101):
+                dcs = np.empty([len(log_energy), k])
+
                 # Get the scaled cross section values for each electron energy and
                 # reduced photon energy for this Z
-                dcs = np.reshape(np.fromiter(brem[j:j+n*k], float, n*k), (n, k))
-                j += k*n
+                logy = np.log(np.reshape(np.fromiter(brem[p:p+n*k], float, n*k), (n, k)))
+                p += k*n
+
+                for j in range(k):
+                    # Cubic spline log-log interpolation
+                    cs = CubicSpline(logx, logy[:,j])
+            
+                    # Get scaled DCS values (millibarns) on new energy grid
+                    dcs[:,j] = np.exp(cs(log_energy))
 
                 _BREMSSTRAHLUNG[i] = {'dcs': dcs}
 
diff --git a/src/global.F90 b/src/global.F90
index 30d824a6d..44d092c29 100644
--- a/src/global.F90
+++ b/src/global.F90
@@ -15,7 +15,7 @@ module global
   use mesh_header,      only: RegularMesh
   use mgxs_header,      only: Mgxs, MgxsContainer
   use nuclide_header
-  use photon_header,    only: PhotonInteraction, ElementMicroXS
+  use photon_header,    only: PhotonInteraction, Bremsstrahlung, ElementMicroXS
   use plot_header,      only: ObjectPlot
   use sab_header,       only: SAlphaBeta
   use set_header,       only: SetInt
@@ -97,6 +97,7 @@ module global
   type(Nuclide), allocatable, target :: nuclides(:)    ! Nuclide cross-sections
   type(PhotonInteraction), allocatable :: elements(:)  ! Photon cross sections
   type(SAlphaBeta), allocatable, target :: sab_tables(:)  ! S(a,b) tables
+  type(Bremsstrahlung), allocatable :: ttb(:) ! Bremsstrahlung cross sections
 
   integer :: n_sab_tables     ! Number of S(a,b) thermal scattering tables
 
@@ -498,6 +499,8 @@ contains
     if (allocated(sab_tables)) deallocate(sab_tables)
     if (allocated(micro_xs)) deallocate(micro_xs)
 
+    if (allocated(ttb)) deallocate(ttb)
+
     ! Deallocate external source
     if (allocated(external_source)) deallocate(external_source)
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 84c70b87b..541af42eb 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -5417,6 +5417,7 @@ contains
     allocate(nuclides(n_nuclides_total))
     allocate(elements(n_elements))
     allocate(sab_tables(n_sab_tables))
+    if (electron_treatment == ELECTRON_TTB) allocate(ttb(n_materials))
 
     ! Read cross sections
     do i = 1, size(materials)
@@ -5491,6 +5492,11 @@ contains
           materials(i) % fissionable = .true.
         end if
       end do
+
+      ! Generate material bremsstrahlung data
+      if (photon_transport .and. electron_treatment == ELECTRON_TTB) then
+        call ttb(i) % init(i)
+      end if
     end do
 
     ! Set up logarithmic grid for nuclides
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index a5cdd9791..bb610b058 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -2,12 +2,16 @@ module photon_header
 
   use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
+  use algorithm,   only: binary_search
   use constants,   only: ZERO, HALF, SUBSHELLS
   use dict_header, only: DictIntInt
   use endf_header, only: Tabulated1D
   use hdf5_interface
 
   real(8), allocatable :: compton_profile_pz(:)
+  real(8), allocatable :: ttb_energy_electron(:) ! incident electron energy grid
+  real(8), allocatable :: ttb_energy_photon(:)   ! reduced photon energy grid
+  real(8)              :: ttb_energy_cutoff
 
   type ElectronSubshell
     integer :: index_subshell  ! index in SUBSHELLS
@@ -53,10 +57,29 @@ module photon_header
     real(8), allocatable :: binding_energy(:)
     real(8), allocatable :: electron_pdf(:)
 
+    ! Stopping power data
+    real(8) :: density
+    real(8), allocatable :: stopping_power_collision(:)
+    real(8), allocatable :: stopping_power_radiative(:)
+
+    ! Bremsstrahlung scaled DCS
+    real(8), allocatable :: dcs(:,:)
+
   contains
     procedure :: from_hdf5 => photon_from_hdf5
   end type PhotonInteraction
 
+  type Bremsstrahlung
+    integer :: i_material ! Index in materials array
+
+    real(8), allocatable :: yield(:,:) ! Photon number yield
+    real(8), allocatable :: dcs(:,:)   ! Scaled bremsstrahlung DCS
+    real(8), allocatable :: cdf(:,:)   ! Bremsstrahlung energy CDF
+
+  contains
+    procedure :: init => bremsstrahlung_init
+  end type Bremsstrahlung
+
 !===============================================================================
 ! ELEMENTMICROXS contains cached microscopic photon cross sections for a
 ! particular element at the current energy
@@ -88,6 +111,8 @@ contains
     integer          :: n_shell
     integer          :: n_profile
     integer          :: n_transition
+    integer          :: n_k
+    integer          :: n_e
     character(3), allocatable :: designators(:)
     real(8)          :: c
     real(8), allocatable :: matrix(:,:)
@@ -266,6 +291,43 @@ contains
     this % pair_production_total(:) = this % pair_production_nuclear + &
          this % pair_production_electron
 
+    if (electron_treatment == ELECTRON_TTB) then
+      ! TODO: read in
+      ttb_energy_cutoff = 1.e-3
+
+      ! Read bremsstrahlung scaled DCS
+      rgroup = open_group(group_id, 'bremsstrahlung')
+      dset_id = open_dataset(rgroup, 'dcs')
+      call get_shape(dset_id, dims2)
+      n_k = int(dims2(1), 4)
+      n_e = int(dims2(2), 4)
+      allocate(this % dcs(n_k, n_e))
+      call read_dataset(this % dcs, dset_id)
+      call close_dataset(dset_id)
+
+      ! Get energy grids used for bremsstrahlung DCS and for stopping powers
+      if (.not. allocated(ttb_energy_electron)) then
+        allocate(ttb_energy_electron(n_e))
+        call read_dataset(ttb_energy_electron, rgroup, 'electron_energy')
+      end if
+      if (.not. allocated(ttb_energy_photon)) then
+        allocate(ttb_energy_photon(n_k))
+        call read_dataset(ttb_energy_photon, rgroup, 'photon_energy')
+      end if
+      call close_group(rgroup)
+
+      ! Read stopping power data
+      if (this % Z < 99) then
+        rgroup = open_group(group_id, 'stopping_powers')
+        allocate(this % stopping_power_collision(n_e))
+        allocate(this % stopping_power_radiative(n_e))
+        call read_dataset(this % stopping_power_collision, rgroup, 's_collision')
+        call read_dataset(this % stopping_power_radiative, rgroup, 's_radiative')
+        call read_attribute(this % density, rgroup, 'density')
+        call close_group(rgroup)
+      end if
+    end if
+
     ! Take logarithm of energies and cross sections since they are log-log
     ! interpolated
     this % energy = log(this % energy)
@@ -294,6 +356,123 @@ contains
       this % pair_production_total = -500.0_8
     end where
 
+    if (electron_treatment == ELECTRON_TTB) then
+      ttb_energy_electron = log(ttb_energy_electron)
+    end if
+
   end subroutine photon_from_hdf5
 
+  subroutine bremsstrahlung_init(this, i_material)
+    class(Bremsstrahlung), intent(inout) :: this
+    integer, intent(in) :: i_material
+
+    integer                 :: i, j
+    integer                 :: i_k
+    integer                 :: n_e, n_k
+    real(8)                 :: e
+    real(8)                 :: c
+    real(8)                 :: k, k_l, k_r, k_c
+    real(8)                 :: x_l, x_r, x_c
+    real(8)                 :: Z_eq_sq
+    real(8)                 :: beta
+    real(8), allocatable    :: mass_fraction(:)
+    real(8), allocatable    :: stopping_power(:)
+    real(8), allocatable    :: mfp_inv(:)
+    type(Material), pointer :: mat
+    type(PhotonInteraction), pointer :: elm
+
+    ! Get pointer to this material
+    mat => materials(i_material)
+    this % i_material = i_material
+
+    ! Allocate and initialize arrays
+    n_k = size(ttb_energy_photon)
+    n_e = size(ttb_energy_electron)
+    allocate(mass_fraction(size(mat % element)))
+    allocate(stopping_power(n_e))
+    allocate(mfp_inv(n_e))
+    allocate(this % yield(n_e))
+    allocate(this % dcs(n_k, n_e))
+    allocate(this % cdf(n_k, n_e))
+    stopping_power(:) = ZERO
+    mfp_inv(:) = ZERO
+    this % dcs(:,:) = ZERO
+    this % cdf(:,:) = ZERO
+
+    ! TODO
+    ! Calculate the "equivalent" atomic number Zeq and get the mass fraction of
+    ! each element
+    Z_eq_sq = 0
+    do i = 1, mat % n_nuclides
+      ! Zeq**2 = (atomic fraction of x)*Zx**2 + (atomic fraction of y)*Zy**2 + ...
+    end do
+
+    ! Calculate the molecular DCS and the molecular total stopping power using
+    ! Bragg's additivity rule. Note: the collision stopping power cannot be
+    ! accurately calculated using Bragg's additivity rule since the mean
+    ! excitation energies and the density effect corrections cannot simply be
+    ! summed together. Bragg's additivity rule fails especially when a
+    ! higher-density compound is composed of elements that are in lower-density
+    ! form at normal temperature and pressure (at which the NIST stopping
+    ! powers are given). It will be used to approximate the collision stopping
+    ! powers for now, but should be fixed in the future. 
+    do i = 1, size(mat % element)
+      ! Get pointer to current element
+      elm => mat % element(i)
+
+      ! TODO: n_atoms
+      ! Accumulate material DCS
+      this % dcs = this % dcs + n_atoms(i) * elm % Z**2 / Z_eq_sq * elm % dcs
+
+      ! Accumulate material total stopping power
+      stopping_power = stopping_power + mass_fraction(i) * elm % density * &
+           (elm % stopping_power_collision + elm % stopping_power_radiative)
+    end do
+
+    ! Calculate inverse bremsstrahlung mean free path
+    do i = 1, n_e
+      e = exp(ttb_energy_electron(i))
+      if (e <= ttb_energy_cutoff) cycle
+
+      ! Ratio of the velocity of the charged particle to the speed of light
+      beta = sqrt(e*(e + TWO*MASS_ELECTRON/1.e6)) / (e + MASS_ELECTRON/1.e6)
+
+      ! Integration lower bound
+      k_c = ttb_energy_cutoff / e  
+
+      ! Find the upper bounding index of the reduced photon cutoff energy
+      i_k = binary_search(ttb_energy_photon, n_k, k_c) + 1
+
+      ! Get the interpolation bounds
+      k_l = ttb_energy_photon(i_k-1)
+      k_r = ttb_energy_photon(i_k)
+      x_l = this % dcs(i_k-1, i)
+      x_r = this % dcs(i_k, i)
+
+      ! Use linear interpolation in reduced photon energy k to find value of
+      ! the DCS at the cutoff energy
+      x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
+
+      ! Integrate using the trapezoidal rule in log-log space
+      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
+      this % cdf(i_k,i) = c
+      do j = i_k, n_k - 1
+        c = c + HALF * (log(ttb_energy_photon(j+1)) - &
+             log(ttb_energy_photon(j))) * (this % dcs(j,i) + this % dcs(j+1,i))
+        this % cdf(j+1,i) = c
+
+      ! TODO: density in atom/cm^3
+      mfp_inv(i) = c * mat % density * Z_eq_sq / beta**2 * 1.0e-27_8
+    end do
+
+    ! TODO:
+    ! Calculate photon number yield
+    ! cs = cubic_spline(exp(ttb_energy_electron), mfp_inv / stopping_power)
+    ! do i = 1, n_e
+    !   yield(i) = cs % integrate(ttb_energy_cutoff, exp(ttb_energy_electron(i)))
+    ! Use logarithm of number yield since it is log-log interpolated
+    ! yield = log(yield)
+
+  end subroutine bremsstrahlung_init
+
 end module photon_header

From 5a1c795436a4782ada80b3c48d87af51eea32a4c Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 15 Nov 2017 12:22:40 -0700
Subject: [PATCH 30/68] Sample number of bremsstrahlung photons and photon
 energies

---
 openmc/data/photon.py  |  4 +-
 src/photon_physics.F90 | 95 +++++++++++++++++++++++++++++++++++++++++-
 2 files changed, 96 insertions(+), 3 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index c918a4dd4..181f2f1fe 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -451,7 +451,7 @@ class IncidentPhoton(EqualityMixin):
             # Incident electron kinetic energy grid
             _BREMSSTRAHLUNG['electron_energy'] = np.logspace(-3, 3, 200)
             log_energy = np.log(_BREMSSTRAHLUNG['electron_energy'])
-    
+
             # Get number of tabulated electron and photon energy values
             n = int(brem[37])
             k = int(brem[38])
@@ -479,7 +479,7 @@ class IncidentPhoton(EqualityMixin):
                 for j in range(k):
                     # Cubic spline log-log interpolation
                     cs = CubicSpline(logx, logy[:,j])
-            
+
                     # Get scaled DCS values (millibarns) on new energy grid
                     dcs[:,j] = np.exp(cs(log_energy))
 
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 7d4809803..dec117946 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -3,7 +3,9 @@ module photon_physics
   use algorithm,       only: binary_search
   use constants
   use particle_header, only: Particle
-  use photon_header,   only: PhotonInteraction, compton_profile_pz
+  use photon_header,   only: PhotonInteraction, Bremsstrahlung, &
+                             compton_profile_pz, ttb_energy_electron, &
+                             ttb_energy_photon, ttb_energy_cutoff
   use random_lcg,      only: prn
 
 contains
@@ -368,4 +370,95 @@ contains
 
   end subroutine atomic_relaxation
 
+!===============================================================================
+! THICK_TARGET_BREMSSTRAHLUNG
+!===============================================================================
+
+  subroutine thick_target_bremsstrahlung(p)
+    type(Particle), intent(inout) :: p
+
+    integer :: i, j
+    integer :: i_e, i_k
+    integer :: n
+    integer :: n_e, n_k
+    real(8) :: c_max
+    real(8) :: pi
+    real(8) :: r
+    real(8) :: e, e_l, e_r
+    real(8) :: y, y_l, y_r
+    real(8) :: k, k_l, k_r
+    real(8) :: x, x_l, x_r
+    type(Bremsstrahlung), pointer :: mat
+
+    ! Get bremsstrahlung data for this material
+    mat => ttb(p % material)
+
+    e = log(p % E)
+    n_e = size(ttb_energy_electron)
+    n_k = size(ttb_energy_photon)
+
+    ! Find the lower bounding index of the incident electron energy
+    j = binary_search(ttb_energy_electron, n_e, e)
+
+    ! Get the interpolation bounds
+    e_l = ttb_energy_electron(j)
+    e_r = ttb_energy_electron(j+1)
+    y_l = mat % yield(j)
+    y_r = mat % yield(j+1)
+
+    ! Get the photon number yield for the given energy using linear
+    ! interpolation on a log-log scale
+    y = exp((y_l * (e_r - e) + y_r * (e - e_l)) / (e_r - e_l))
+
+    ! Sample number of secondary bremsstrahlung photons
+    n = floor(y + prn())
+
+    ! Calculate the interpolation weight pi_j of the bremsstrahlung energy PDF
+    ! interpolated in log energy, which can be interpreted as the probability
+    ! of index j
+    pi = (e_r - e) / (e_r - e_l)
+
+    ! Sample the energies of the emitted photons
+    do i = 1, n
+
+      ! Sample index of the tabulated PDF in the energy grid, j or j+1
+      i_e = j
+      if (prn() > pi)
+        i_e = i_e + 1
+      end if
+
+      ! Maximum value of the CDF
+      c_max = mat % cdf(n_k, i_e)
+
+      ! Sample reduced photon energy from the tabulated PDFs
+      do
+        ! Generate a random number r and determine the index i for which
+        ! cdf(i) <= r*cdf,max <= cdf(i+1)
+        r = prn()
+        i_k = binary_search(mat % cdf(:, i_e), n_k, r*c_max)
+
+        ! Get interpolation bounds
+        k_l = ttb_energy_photon(i_k)
+        k_r = ttb_energy_photon(i_k+1)
+        x_l = mat % dcs(i_k, i_e)
+        x_r = mat % dcs(i_k+1, i_e)
+
+        ! Sample the reduced photon energy k from the distribution k^-1 on the
+        ! interval (k(i), k(i+1))
+        k = k_l * (k_r / k_l)**r
+
+        ! Get the interpolated DCS
+        x = x_l + (k - k_l) * (x_r - x_l) / (k_r - k_l)
+
+        ! Determine whether to deliver k
+        if (prn()*max(x_l, x_r) < x) exit
+      end do
+
+      ! Create secondary photon
+      call p % create_secondary(p % coord(1) % uvw, k * p % E, PHOTON, &
+           run_ce=.true.)
+    end do
+
+  end subroutine thick_target_bremsstrahlung
+
 end module photon_physics

From fded8237f2dd6436012e494244bb42cc7cabe84e Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 15 Nov 2017 12:23:58 -0700
Subject: [PATCH 31/68] Remove trailing spaces

---
 src/photon_header.F90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/photon_header.F90 b/src/photon_header.F90
index bb610b058..438a9ec45 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -415,7 +415,7 @@ contains
     ! higher-density compound is composed of elements that are in lower-density
     ! form at normal temperature and pressure (at which the NIST stopping
     ! powers are given). It will be used to approximate the collision stopping
-    ! powers for now, but should be fixed in the future. 
+    ! powers for now, but should be fixed in the future.
     do i = 1, size(mat % element)
       ! Get pointer to current element
       elm => mat % element(i)
@@ -438,7 +438,7 @@ contains
       beta = sqrt(e*(e + TWO*MASS_ELECTRON/1.e6)) / (e + MASS_ELECTRON/1.e6)
 
       ! Integration lower bound
-      k_c = ttb_energy_cutoff / e  
+      k_c = ttb_energy_cutoff / e
 
       ! Find the upper bounding index of the reduced photon cutoff energy
       i_k = binary_search(ttb_energy_photon, n_k, k_c) + 1

From 62985f61987b8c0e2d8cff6ebd2a318a590ce4f7 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 11 Jan 2018 21:43:21 -0600
Subject: [PATCH 32/68] Added cubic spline interpolation/integration; other
 fixes

---
 openmc/data/photon.py  |  35 +++++-----
 src/math.F90           | 145 +++++++++++++++++++++++++++++++++++++++++
 src/photon_header.F90  |  80 ++++++++++++++---------
 src/photon_physics.F90 |  12 ++--
 src/physics.F90        |   9 ++-
 5 files changed, 225 insertions(+), 56 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 181f2f1fe..d17aaccf7 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -11,7 +11,7 @@ import pandas as pd
 from openmc.mixin import EqualityMixin
 import openmc.checkvalue as cv
 from . import HDF5_VERSION
-from .data import ATOMIC_SYMBOL
+from .data import ATOMIC_SYMBOL, EV_PER_MEV
 from .endf import Evaluation, get_head_record, get_tab1_record, get_list_record
 from .function import Tabulated1D
 
@@ -297,18 +297,18 @@ class IncidentPhoton(EqualityMixin):
         :math:`p_z` for each subshell). Note that subshell occupancies may not
         match the atomic relaxation data.
     stopping_powers : dict
-        Dictionary of stopping power data with keys 'energy', 'density' (mass
-        density in g/cm:sup:`3`), 'I' (mean excitation energy), 's_collision'
-        (collision stopping power in MeV cm:sup:`2`/g), 's_radiative'
-        (radiative stopping power in MeV cm:sup:`2`/g), and 'density_effect'
-        (density effect parameter).
+        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
+        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
+        's_collision' (collision stopping power in eV cm:sup:`2`/g),
+        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
+        'density_effect' (density effect parameter).
     bremsstrahlung : dict
         Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
-        (incident electron kinetic energy values in MeV), 'photon_energy'
+        (incident electron kinetic energy values in eV), 'photon_energy'
         (ratio of the energy of the emitted photon to the incident electron
-        kinetic energy), and 'dcs' (cross sectin values). The cross sections
-        are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`, where
-        :math:`E_k` is the energy of the emitted photon.
+        kinetic energy), and 'dcs' (cross sectin values in mb). The cross
+        sections are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`,
+        where :math:`E_k` is the energy of the emitted photon.
     reactions : collections.OrderedDict
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
@@ -429,7 +429,8 @@ class IncidentPhoton(EqualityMixin):
         if not _STOPPING_POWERS:
             filename = os.path.join(os.path.dirname(__file__), 'stopping_powers.h5')
             with h5py.File(filename, 'r') as f:
-                _STOPPING_POWERS['energy'] = f['energy'].value
+                # Units are in MeV; convert to eV
+                _STOPPING_POWERS['energy'] = f['energy'].value*EV_PER_MEV
                 for i in range(1, 99):
                     group = f['{:03}'.format(i)]
                     _STOPPING_POWERS[i] = {'density': group.attrs['density'],
@@ -438,6 +439,10 @@ class IncidentPhoton(EqualityMixin):
                                            's_radiative': group['s_radiative'].value,
                                            'density_effect': group['density_effect'].value}
 
+                    # Units are in MeV cm^2/g; convert to eV cm^2/g
+                    _STOPPING_POWERS[i]['s_collision'] *= EV_PER_MEV
+                    _STOPPING_POWERS[i]['s_radiative'] *= EV_PER_MEV
+
         # Add stopping power data
         if Z < 99:
             data.stopping_powers['energy'] = _STOPPING_POWERS['energy']
@@ -448,8 +453,8 @@ class IncidentPhoton(EqualityMixin):
             filename = os.path.join(os.path.dirname(__file__), 'BREMX.DAT')
             brem = open(filename, 'r').read().split()
 
-            # Incident electron kinetic energy grid
-            _BREMSSTRAHLUNG['electron_energy'] = np.logspace(-3, 3, 200)
+            # Incident electron kinetic energy grid in eV
+            _BREMSSTRAHLUNG['electron_energy'] = np.logspace(3, 9, 200)
             log_energy = np.log(_BREMSSTRAHLUNG['electron_energy'])
 
             # Get number of tabulated electron and photon energy values
@@ -460,8 +465,8 @@ class IncidentPhoton(EqualityMixin):
             p = 39
 
             # Get log of incident electron kinetic energy values, used for cubic
-            # spline interpolation in log energy
-            logx = np.log(np.fromiter(brem[p:p+n], float, n))
+            # spline interpolation in log energy. Units are in MeV, so convert to eV.
+            logx = np.log(np.fromiter(brem[p:p+n], float, n)*EV_PER_MEV)
             p += n
 
             # Get reduced photon energy values
diff --git a/src/math.F90 b/src/math.F90
index 2fa0a6ce1..5e4c8f81b 100644
--- a/src/math.F90
+++ b/src/math.F90
@@ -2,6 +2,7 @@ module math
 
   use, intrinsic :: ISO_C_BINDING
 
+  use algorithm, only: binary_search
   use constants
   use random_lcg, only: prn
 
@@ -827,4 +828,148 @@ contains
     end do
   end subroutine broaden_wmp_polynomials
 
+!===============================================================================
+! SPLINE
+!===============================================================================
+
+  subroutine spline(x, y, z, n)
+
+    integer,  intent(in) :: n
+    real(8),  intent(in) :: x(n)
+    real(8),  intent(in) :: y(n)
+    real(8), intent(out) :: z(n)
+
+    integer :: i
+    real(8) :: a, b, c, d
+    real(8), allocatable :: c_new(:)
+
+    allocate(c_new(n-1))
+
+    ! Set natural boundary conditions
+    c_new(1) = ZERO
+    z(1) = ZERO
+    z(n) = ZERO
+
+    ! Solve using tridiagonal matrix algorithm; first do forward sweep
+    do i = 2, n - 1
+      a = x(i) - x(i-1)
+      c = x(i+1) - x(i)
+      b = TWO * (a + c)
+      d = 6.0_8 * ((y(i+1) - y(i)) / c - (y(i) - y(i-1)) / a)
+
+      c_new(i) = c / (b - a * c_new(i-1))
+      z(i) = (d - a * z(i-1)) / (b - a * c_new(i-1))
+    end do
+
+    ! Back substitution
+    do i = n - 1, 1, -1
+      z(i) = z(i) - c_new(i) * z(i+1)
+    end do
+
+    deallocate(c_new)
+
+  end subroutine spline
+
+!===============================================================================
+! SPLINE_INTERPOLATE
+!===============================================================================
+
+  function spline_interpolate(x, y, z, n, xint) result(yint)
+
+    integer,  intent(in) :: n
+    real(8),  intent(in) :: x(n)
+    real(8),  intent(in) :: y(n)
+    real(8),  intent(in) :: z(n)
+    real(8),  intent(in) :: xint
+    real(8)              :: yint
+
+    integer :: i
+    real(8) :: h, r
+    real(8) :: b, c, d
+
+    ! Find the lower bounding index in x of xint
+    if (xint < x(1)) then
+      i = 1
+    else if (xint > x(n)) then
+      i = n - 1
+    else
+      i = binary_search(x, n, xint)
+    end if
+
+    h = x(i+1) - x(i)
+    r = xint - x(i)
+
+    ! Compute the coefficients
+    b = (y(i+1) - y(i)) / h - (h / 6.0_8) * (z(i+1) + TWO * z(i))
+    c = HALF * z(i)
+    d = (z(i+1) - z(i)) / (h * 6.0_8)
+
+    yint = y(i) + b * r + c * r**2 + d * r**3
+
+  end function spline_interpolate
+
+!===============================================================================
+! SPLINE_INTEGRATE
+!===============================================================================
+
+  function spline_integrate(x, y, z, n, xa, xb) result(s)
+
+    integer, intent(in) :: n
+    real(8), intent(in) :: x(n)
+    real(8), intent(in) :: y(n)
+    real(8), intent(in) :: z(n)
+    real(8), intent(in) :: xa   ! Lower limit of integration
+    real(8), intent(in) :: xb   ! Upper limit of integration
+    real(8)             :: s
+
+    integer :: i
+    integer :: ia, ib
+    real(8) :: h, r
+    real(8) :: a, b, c, d
+
+    ! Find the lower bounding index in x of the lower limit of integration.
+    if (xa < x(1)) then
+      ia = 1
+    else if (xa > x(n)) then
+      ia = n - 1
+    else
+      ia = binary_search(x, n, xa)
+    end if
+
+    ! Find the lower bounding index in x of the upper limit of integration.
+    if (xb < x(1)) then
+      ib = 1
+    else if (xb > x(n)) then
+      ib = n - 1
+    else
+      ib = binary_search(x, n, xb)
+    end if
+
+    ! Evaluate the integral
+    s = ZERO
+    do i = ia, ib
+      h = x(i+1) - x(i)
+
+      ! Compute the coefficients
+      b = (y(i+1) - y(i)) / h - (h / 6.0_8) * (z(i+1) + TWO * z(i))
+      c = HALF * z(i)
+      d = (z(i+1) - z(i)) / (h * 6.0_8)
+
+      ! Subtract the integral from x(ia) to xa
+      if (i == ia) then
+        r = xa - x(ia)
+        s = s - (y(i) * r + b * r**2 * HALF + c * r**3 / THREE + d * r**4 / FOUR)
+      end if
+
+      ! Integrate from x(ib) to xb in final interval
+      if (i == ib) then
+        h = xb - x(ib)
+      end if
+
+      ! Accumulate the integral
+      s = s + y(i) * h + b * h**2 * HALF + c * h**3 / THREE + d * h**4 / FOUR
+    end do
+
+  end function spline_integrate
+
 end module math
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 70d5b3caf..c00044d4c 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -2,16 +2,19 @@ module photon_header
 
   use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
-  use algorithm,   only: binary_search
-  use constants,   only: ZERO, HALF, SUBSHELLS
-  use dict_header, only: DictIntInt, DictCharInt
-  use endf_header, only: Tabulated1D
+  use algorithm,        only: binary_search
+  use constants,        only: ZERO, HALF, SUBSHELLS
+  use dict_header,      only: DictIntInt, DictCharInt
+  use endf_header,      only: Tabulated1D
   use hdf5_interface
+  use math,             only: spline, spline_integrate
+  use material_header,  only: Material, materials
+  use nuclide_header,   only: nuclides
+  use settings
 
   real(8), allocatable :: compton_profile_pz(:)
   real(8), allocatable :: ttb_energy_electron(:) ! incident electron energy grid
   real(8), allocatable :: ttb_energy_photon(:)   ! reduced photon energy grid
-  real(8)              :: ttb_energy_cutoff
 
   type ElectronSubshell
     integer :: index_subshell  ! index in SUBSHELLS
@@ -72,7 +75,7 @@ module photon_header
   type Bremsstrahlung
     integer :: i_material ! Index in materials array
 
-    real(8), allocatable :: yield(:,:) ! Photon number yield
+    real(8), allocatable :: yield(:)   ! Photon number yield
     real(8), allocatable :: dcs(:,:)   ! Scaled bremsstrahlung DCS
     real(8), allocatable :: cdf(:,:)   ! Bremsstrahlung energy CDF
 
@@ -80,12 +83,12 @@ module photon_header
     procedure :: init => bremsstrahlung_init
   end type Bremsstrahlung
 
-  type(PhotonInteraction), allocatable :: elements(:)  ! Photon cross sections
+  type(PhotonInteraction), allocatable, target :: elements(:) ! Photon cross sections
   integer :: n_elements       ! Number of photon cross section tables
 
   type(DictCharInt) :: element_dict
 
-  type(Bremsstrahlung), allocatable :: ttb(:) ! Bremsstrahlung cross sections
+  type(Bremsstrahlung), allocatable, target :: ttb(:) ! Bremsstrahlung cross sections
 
 !===============================================================================
 ! ELEMENTMICROXS contains cached microscopic photon cross sections for a
@@ -302,9 +305,6 @@ contains
          this % pair_production_electron
 
     if (electron_treatment == ELECTRON_TTB) then
-      ! TODO: read in
-      ttb_energy_cutoff = 1.e-3
-
       ! Read bremsstrahlung scaled DCS
       rgroup = open_group(group_id, 'bremsstrahlung')
       dset_id = open_dataset(rgroup, 'dcs')
@@ -385,9 +385,14 @@ contains
     real(8)                 :: x_l, x_r, x_c
     real(8)                 :: Z_eq_sq
     real(8)                 :: beta
+    real(8)                 :: atom_fraction
     real(8), allocatable    :: mass_fraction(:)
     real(8), allocatable    :: stopping_power(:)
     real(8), allocatable    :: mfp_inv(:)
+    real(8), allocatable    :: x(:)
+    real(8), allocatable    :: y(:)
+    real(8), allocatable    :: z(:)
+    type(DictIntInt)        :: nuc_dict 
     type(Material), pointer :: mat
     type(PhotonInteraction), pointer :: elm
 
@@ -398,24 +403,29 @@ contains
     ! Allocate and initialize arrays
     n_k = size(ttb_energy_photon)
     n_e = size(ttb_energy_electron)
-    allocate(mass_fraction(size(mat % element)))
+    allocate(mass_fraction(mat % n_nuclides))
     allocate(stopping_power(n_e))
     allocate(mfp_inv(n_e))
     allocate(this % yield(n_e))
     allocate(this % dcs(n_k, n_e))
     allocate(this % cdf(n_k, n_e))
+    allocate(x(n_e))
+    allocate(y(n_e))
+    allocate(z(n_e))
     stopping_power(:) = ZERO
     mfp_inv(:) = ZERO
     this % dcs(:,:) = ZERO
     this % cdf(:,:) = ZERO
 
-    ! TODO
-    ! Calculate the "equivalent" atomic number Zeq and get the mass fraction of
+    ! Calculate the "equivalent" atomic number Zeq and the mass fraction of
     ! each element
-    Z_eq_sq = 0
+    Z_eq_sq = ZERO
     do i = 1, mat % n_nuclides
-      ! Zeq**2 = (atomic fraction of x)*Zx**2 + (atomic fraction of y)*Zy**2 + ...
+      atom_fraction = mat % atom_density(i) / mat % density
+      mass_fraction(i) = atom_fraction * nuclides(mat % nuclide(i)) % awr
+      Z_eq_sq = Z_eq_sq + atom_fraction * nuclides(mat % nuclide(i)) % Z**2
     end do
+    mass_fraction = mass_fraction / sum(mass_fraction)
 
     ! Calculate the molecular DCS and the molecular total stopping power using
     ! Bragg's additivity rule. Note: the collision stopping power cannot be
@@ -426,13 +436,17 @@ contains
     ! form at normal temperature and pressure (at which the NIST stopping
     ! powers are given). It will be used to approximate the collision stopping
     ! powers for now, but should be fixed in the future.
-    do i = 1, size(mat % element)
+    do i = 1, mat % n_nuclides
       ! Get pointer to current element
-      elm => mat % element(i)
+      elm => elements(mat % element(i))
 
-      ! TODO: n_atoms
+      ! Get atomic fraction
+      atom_fraction = mat % atom_density(i) / mat % density
+
+      ! TODO: for molecular DCS, atom_fraction should actually be the number of
+      ! atoms in the molecule.
       ! Accumulate material DCS
-      this % dcs = this % dcs + n_atoms(i) * elm % Z**2 / Z_eq_sq * elm % dcs
+      this % dcs = this % dcs + atom_fraction * elm % Z**2 / Z_eq_sq * elm % dcs
 
       ! Accumulate material total stopping power
       stopping_power = stopping_power + mass_fraction(i) * elm % density * &
@@ -442,13 +456,13 @@ contains
     ! Calculate inverse bremsstrahlung mean free path
     do i = 1, n_e
       e = exp(ttb_energy_electron(i))
-      if (e <= ttb_energy_cutoff) cycle
+      if (e <= energy_cutoff(PHOTON)) cycle
 
       ! Ratio of the velocity of the charged particle to the speed of light
-      beta = sqrt(e*(e + TWO*MASS_ELECTRON/1.e6)) / (e + MASS_ELECTRON/1.e6)
+      beta = sqrt(e*(e + TWO*MASS_ELECTRON/1.e6_8)) / (e + MASS_ELECTRON/1.e6_8)
 
       ! Integration lower bound
-      k_c = ttb_energy_cutoff / e
+      k_c = energy_cutoff(PHOTON) / e
 
       ! Find the upper bounding index of the reduced photon cutoff energy
       i_k = binary_search(ttb_energy_photon, n_k, k_c) + 1
@@ -470,18 +484,24 @@ contains
         c = c + HALF * (log(ttb_energy_photon(j+1)) - &
              log(ttb_energy_photon(j))) * (this % dcs(j,i) + this % dcs(j+1,i))
         this % cdf(j+1,i) = c
+      end do
 
-      ! TODO: density in atom/cm^3
-      mfp_inv(i) = c * mat % density * Z_eq_sq / beta**2 * 1.0e-27_8
+      ! Calculate the inverse bremsstrahlung mean free path
+      mfp_inv(i) = c * mat % density * Z_eq_sq / beta**2 * 1.0e-3_8
     end do
 
-    ! TODO:
     ! Calculate photon number yield
-    ! cs = cubic_spline(exp(ttb_energy_electron), mfp_inv / stopping_power)
-    ! do i = 1, n_e
-    !   yield(i) = cs % integrate(ttb_energy_cutoff, exp(ttb_energy_electron(i)))
+    x = exp(ttb_energy_electron)
+    y = mfp_inv / stopping_power
+    call spline(x, y, z, n_e)
+    do i = 1, n_e
+      this % yield(i) = spline_integrate(x, y, z, n_e, energy_cutoff(PHOTON), x(i))
+    end do
+
     ! Use logarithm of number yield since it is log-log interpolated
-    ! yield = log(yield)
+    this % yield = log(this % yield)
+
+    deallocate(mass_fraction, stopping_power, mfp_inv, x, y, z)
 
   end subroutine bremsstrahlung_init
 
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 4e3d815d1..bba86fcf6 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -5,7 +5,7 @@ module photon_physics
   use particle_header, only: Particle
   use photon_header,   only: PhotonInteraction, Bremsstrahlung, &
                              compton_profile_pz, ttb_energy_electron, &
-                             ttb_energy_photon, ttb_energy_cutoff
+                             ttb_energy_photon, ttb
   use random_lcg,      only: prn
 
 contains
@@ -382,7 +382,7 @@ contains
     integer :: n
     integer :: n_e, n_k
     real(8) :: c_max
-    real(8) :: pi
+    real(8) :: w
     real(8) :: r
     real(8) :: e, e_l, e_r
     real(8) :: y, y_l, y_r
@@ -413,17 +413,17 @@ contains
     ! Sample number of secondary bremsstrahlung photons
     n = floor(y + prn())
 
-    ! Calculate the interpolation weight pi_j of the bremsstrahlung energy PDF
+    ! Calculate the interpolation weight w_j of the bremsstrahlung energy PDF
     ! interpolated in log energy, which can be interpreted as the probability
     ! of index j
-    pi = (e_r - e) / (e_r - e_l)
+    w = (e_r - e) / (e_r - e_l)
 
     ! Sample the energies of the emitted photons
     do i = 1, n
 
       ! Sample index of the tabulated PDF in the energy grid, j or j+1
       i_e = j
-      if (prn() > pi)
+      if (prn() > w) then
         i_e = i_e + 1
       end if
 
@@ -451,7 +451,7 @@ contains
         x = x_l + (k - k_l) * (x_r - x_l) / (k_r - k_l)
 
         ! Determine whether to deliver k
-        if (prn()*max(x_l, x_r) < x) exit
+        if (prn() * max(x_l, x_r) < x) exit
       end do
 
       ! Create secondary photon
diff --git a/src/physics.F90 b/src/physics.F90
index 57bb48968..8364962ee 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -15,7 +15,8 @@ module physics
   use particle_restart_write, only: write_particle_restart
   use photon_header
   use photon_physics,         only: rayleigh_scatter, compton_scatter, &
-                                    atomic_relaxation
+                                    atomic_relaxation, &
+                                    thick_target_bremsstrahlung
   use physics_common
   use random_lcg,             only: prn, advance_prn_seed, prn_set_stream
   use reaction_header,        only: Reaction
@@ -304,9 +305,7 @@ contains
     ! TODO: create reaction types
 
     if (electron_treatment == ELECTRON_TTB) then
-      ! TODO: implement thick-target bremsstrahlung model
-      call fatal_error("Thick-target bremsstrahlung treatment of electrons &
-           &is not yet implemented.")
+      call thick_target_bremsstrahlung(p)
     end if
 
     p % E = ZERO
@@ -333,7 +332,7 @@ contains
 
     if (electron_treatment == ELECTRON_TTB) then
       ! TODO: implement thick-target bremsstrahlung model
-      call fatal_error("Thick-target bremsstrahlung treatment of electrons &
+      call fatal_error("Thick-target bremsstrahlung treatment of positrons &
            &is not yet implemented.")
     end if
 

From 150bedcb5085b2d5c704efcc980f94283de1be21 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Mon, 19 Feb 2018 22:27:47 -0600
Subject: [PATCH 33/68] TTB implementation fixes

---
 openmc/data/photon.py        |  1 +
 openmc/filter.py             |  9 +++-
 openmc/settings.py           | 19 ++++++++
 src/input_xml.F90            | 15 ++++++
 src/photon_header.F90        | 94 ++++++++++++++++++++++--------------
 src/photon_physics.F90       | 34 +++++++++----
 src/physics.F90              | 17 ++++---
 src/tallies/tally_header.F90 |  2 +
 8 files changed, 136 insertions(+), 55 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index d17aaccf7..be04ec911 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -7,6 +7,7 @@ import os
 import h5py
 import numpy as np
 import pandas as pd
+from scipy.interpolate import CubicSpline
 
 from openmc.mixin import EqualityMixin
 import openmc.checkvalue as cv
diff --git a/openmc/filter.py b/openmc/filter.py
index 9d2f9c697..ef22090a8 100644
--- a/openmc/filter.py
+++ b/openmc/filter.py
@@ -565,7 +565,7 @@ class ParticleFilter(WithIDFilter):
     Attributes
     ----------
     bins : Iterable of Integral
-        openmc.Materi IDs.
+        openmc.Material IDs.
     id : int
         Unique identifier for the filter
     num_bins : Integral
@@ -582,7 +582,12 @@ class ParticleFilter(WithIDFilter):
     @bins.setter
     def bins(self, bins):
         bins = np.atleast_1d(bins)
-        cv.check_iterable_type('filter bins', bins, str)
+        cv.check_iterable_type('filter bins', bins, (Integral, str))
+        for edge in bins:
+            if isinstance(edge, Integral):
+                cv.check_value('filter bin', edge, _PARTICLE_IDS.values())
+            else:
+                cv.check_value('filter bin', edge, _PARTICLE_IDS.keys())
         bins = np.atleast_1d([b if isinstance(b, Integral) else _PARTICLE_IDS[b]
                               for b in bins])
         self._bins = bins
diff --git a/openmc/settings.py b/openmc/settings.py
index 760155015..563d2fefb 100644
--- a/openmc/settings.py
+++ b/openmc/settings.py
@@ -45,6 +45,9 @@ class Settings(object):
         weight assigned to particles that are not killed after Russian
         roulette. Value of energy should be a float indicating energy in eV
         below which particle type will be killed.
+    electron_treatment : {'led', 'ttb'}
+        Whether to deposit all energy from electrons locally ('led') or create
+        secondary bremsstrahlung photons ('ttb').
     energy_mode : {'continuous-energy', 'multi-group'}
         Set whether the calculation should be continuous-energy or multi-group.
     entropy_mesh : openmc.Mesh
@@ -185,6 +188,7 @@ class Settings(object):
 
         self._confidence_intervals = None
         self._cross_sections = None
+        self._electron_treatment = None
         self._multipole_library = None
         self._photon_transport = None
         self._ptables = None
@@ -282,6 +286,10 @@ class Settings(object):
     def cross_sections(self):
         return self._cross_sections
 
+    @property
+    def electron_treatment(self):
+        return self._electron_treatment
+
     @property
     def multipole_library(self):
         return self._multipole_library
@@ -547,6 +555,11 @@ class Settings(object):
         cv.check_type('cross sections', cross_sections, string_types)
         self._cross_sections = cross_sections
 
+    @electron_treatment.setter
+    def electron_treatment(self, electron_treatment):
+        cv.check_value('electron treatment', electron_treatment, ['led', 'ttb'])
+        self._electron_treatment = electron_treatment
+
     @multipole_library.setter
     def multipole_library(self, multipole_library):
         warnings.warn('Settings.multipole_library has been deprecated and will '
@@ -931,6 +944,11 @@ class Settings(object):
             element = ET.SubElement(root, "cross_sections")
             element.text = str(self._cross_sections)
 
+    def _create_electron_treatment_subelement(self, root):
+        if self._electron_treatment is not None:
+            element = ET.SubElement(root, "electron_treatment")
+            element.text = str(self._electron_treatment)
+
     def _create_multipole_library_subelement(self, root):
         if self._multipole_library is not None:
             element = ET.SubElement(root, "multipole_library")
@@ -1121,6 +1139,7 @@ class Settings(object):
         self._create_confidence_intervals(root_element)
         self._create_cross_sections_subelement(root_element)
         self._create_multipole_library_subelement(root_element)
+        self._create_electron_treatment_subelement(root_element)
         self._create_energy_mode_subelement(root_element)
         self._create_max_order_subelement(root_element)
         self._create_photon_transport_subelement(root_element)
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index a145d41bb..e4c68c3ea 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4620,6 +4620,21 @@ contains
       end if
     end do
 
+    if (photon_transport .and. electron_treatment == ELECTRON_TTB) then
+      ! Deallocate element bremsstrahlung DCS and stopping power data since
+      ! only the material bremsstrahlung data is needed
+      do i = 1, size(elements)
+        if (allocated(elements(i) % stopping_power_collision)) &
+             deallocate(elements(i) % stopping_power_collision)
+        if (allocated(elements(i) % stopping_power_radiative)) &
+             deallocate(elements(i) % stopping_power_radiative)
+        if (allocated(elements(i) % dcs)) deallocate(elements(i) % dcs)
+      end do
+
+      ! Take logarithm of electron energies since they are log-log interpolated
+      ttb_energy_electron = log(ttb_energy_electron)
+    end if
+
     ! Set up logarithmic grid for nuclides
     do i = 1, size(nuclides)
       call nuclides(i) % init_grid(energy_min_neutron, &
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index c00044d4c..3222dff00 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -3,7 +3,7 @@ module photon_header
   use hdf5, only: HID_T, HSIZE_T, SIZE_T
 
   use algorithm,        only: binary_search
-  use constants,        only: ZERO, HALF, SUBSHELLS
+  use constants
   use dict_header,      only: DictIntInt, DictCharInt
   use endf_header,      only: Tabulated1D
   use hdf5_interface
@@ -75,9 +75,9 @@ module photon_header
   type Bremsstrahlung
     integer :: i_material ! Index in materials array
 
-    real(8), allocatable :: yield(:)   ! Photon number yield
-    real(8), allocatable :: dcs(:,:)   ! Scaled bremsstrahlung DCS
-    real(8), allocatable :: cdf(:,:)   ! Bremsstrahlung energy CDF
+    real(8), allocatable :: yield(:) ! Photon number yield
+    real(8), allocatable :: dcs(:,:) ! Bremsstrahlung scaled DCS
+    real(8), allocatable :: cdf(:,:) ! Bremsstrahlung energy CDF
 
   contains
     procedure :: init => bremsstrahlung_init
@@ -366,10 +366,6 @@ contains
       this % pair_production_total = -500.0_8
     end where
 
-    if (electron_treatment == ELECTRON_TTB) then
-      ttb_energy_electron = log(ttb_energy_electron)
-    end if
-
   end subroutine photon_from_hdf5
 
   subroutine bremsstrahlung_init(this, i_material)
@@ -383,16 +379,17 @@ contains
     real(8)                 :: c
     real(8)                 :: k, k_l, k_r, k_c
     real(8)                 :: x_l, x_r, x_c
+    real(8)                 :: awr
+    real(8)                 :: density
     real(8)                 :: Z_eq_sq
     real(8)                 :: beta
-    real(8)                 :: atom_fraction
+    real(8)                 :: atom_sum
+    real(8)                 :: mass_sum
+    real(8), allocatable    :: atom_fraction(:)
     real(8), allocatable    :: mass_fraction(:)
     real(8), allocatable    :: stopping_power(:)
     real(8), allocatable    :: mfp_inv(:)
-    real(8), allocatable    :: x(:)
-    real(8), allocatable    :: y(:)
     real(8), allocatable    :: z(:)
-    type(DictIntInt)        :: nuc_dict 
     type(Material), pointer :: mat
     type(PhotonInteraction), pointer :: elm
 
@@ -403,29 +400,50 @@ contains
     ! Allocate and initialize arrays
     n_k = size(ttb_energy_photon)
     n_e = size(ttb_energy_electron)
+    allocate(atom_fraction(mat % n_nuclides))
     allocate(mass_fraction(mat % n_nuclides))
     allocate(stopping_power(n_e))
     allocate(mfp_inv(n_e))
     allocate(this % yield(n_e))
     allocate(this % dcs(n_k, n_e))
     allocate(this % cdf(n_k, n_e))
-    allocate(x(n_e))
-    allocate(y(n_e))
     allocate(z(n_e))
     stopping_power(:) = ZERO
     mfp_inv(:) = ZERO
     this % dcs(:,:) = ZERO
     this % cdf(:,:) = ZERO
 
-    ! Calculate the "equivalent" atomic number Zeq and the mass fraction of
-    ! each element
+    ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
+    ! mass fraction of each element, and the material density in atom/b-cm
     Z_eq_sq = ZERO
     do i = 1, mat % n_nuclides
-      atom_fraction = mat % atom_density(i) / mat % density
-      mass_fraction(i) = atom_fraction * nuclides(mat % nuclide(i)) % awr
-      Z_eq_sq = Z_eq_sq + atom_fraction * nuclides(mat % nuclide(i)) % Z**2
+      awr = nuclides(mat % nuclide(i)) % awr
+
+      ! Given atom percent
+      if (mat % atom_density(1) > ZERO) then
+        atom_fraction(i) = mat % atom_density(i)
+        mass_fraction(i) = mat % atom_density(i) * awr
+      ! Given weight percent
+      else
+        atom_fraction(i) = -mat % atom_density(i) / awr
+        mass_fraction(i) = -mat % atom_density(i)
+      end if
+
+      Z_eq_sq = Z_eq_sq + atom_fraction(i) * nuclides(mat % nuclide(i)) % Z**2
     end do
-    mass_fraction = mass_fraction / sum(mass_fraction)
+    atom_sum = sum(atom_fraction)
+    mass_sum = sum(mass_fraction)
+
+    ! Given material density in g/cm^3
+    if (mat % density < ZERO) then
+      density = -mat % density * N_AVOGADRO / MASS_NEUTRON * (atom_sum / mass_sum)
+    ! Given material density in atom/b-cm
+    else
+      density = mat % density
+    end if
+    Z_eq_sq = Z_eq_sq / atom_sum
+    atom_fraction = atom_fraction / atom_sum
+    mass_fraction = mass_fraction / mass_sum
 
     ! Calculate the molecular DCS and the molecular total stopping power using
     ! Bragg's additivity rule. Note: the collision stopping power cannot be
@@ -440,13 +458,10 @@ contains
       ! Get pointer to current element
       elm => elements(mat % element(i))
 
-      ! Get atomic fraction
-      atom_fraction = mat % atom_density(i) / mat % density
-
       ! TODO: for molecular DCS, atom_fraction should actually be the number of
       ! atoms in the molecule.
       ! Accumulate material DCS
-      this % dcs = this % dcs + atom_fraction * elm % Z**2 / Z_eq_sq * elm % dcs
+      this % dcs = this % dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
 
       ! Accumulate material total stopping power
       stopping_power = stopping_power + mass_fraction(i) * elm % density * &
@@ -455,11 +470,11 @@ contains
 
     ! Calculate inverse bremsstrahlung mean free path
     do i = 1, n_e
-      e = exp(ttb_energy_electron(i))
+      e = ttb_energy_electron(i)
       if (e <= energy_cutoff(PHOTON)) cycle
 
       ! Ratio of the velocity of the charged particle to the speed of light
-      beta = sqrt(e*(e + TWO*MASS_ELECTRON/1.e6_8)) / (e + MASS_ELECTRON/1.e6_8)
+      beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
 
       ! Integration lower bound
       k_c = energy_cutoff(PHOTON) / e
@@ -477,31 +492,36 @@ contains
       ! the DCS at the cutoff energy
       x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
 
-      ! Integrate using the trapezoidal rule in log-log space
-      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
+      ! Calculate the CDF
+      c = x_r - x_c + (log(k_r)-log(k_c))*(x_c - (k_c*(x_r-x_c)/(k_r-k_c)))
       this % cdf(i_k,i) = c
       do j = i_k, n_k - 1
-        c = c + HALF * (log(ttb_energy_photon(j+1)) - &
-             log(ttb_energy_photon(j))) * (this % dcs(j,i) + this % dcs(j+1,i))
+        k_l = ttb_energy_photon(j)
+        k_r = ttb_energy_photon(j+1)
+        x_l = this % dcs(j, i)
+        x_r = this % dcs(j+1, i)
+        c = c + x_r - x_l + (log(k_r)-log(k_l))*(x_l - (k_l*(x_r-x_l)/(k_r-k_l)))
         this % cdf(j+1,i) = c
       end do
 
       ! Calculate the inverse bremsstrahlung mean free path
-      mfp_inv(i) = c * mat % density * Z_eq_sq / beta**2 * 1.0e-3_8
+      mfp_inv(i) = c * density * Z_eq_sq / beta**2 * 1.0e-3_8
     end do
 
     ! Calculate photon number yield
-    x = exp(ttb_energy_electron)
-    y = mfp_inv / stopping_power
-    call spline(x, y, z, n_e)
+    mfp_inv(:) = mfp_inv(:) / stopping_power(:)
+    call spline(ttb_energy_electron, mfp_inv, z, n_e)
     do i = 1, n_e
-      this % yield(i) = spline_integrate(x, y, z, n_e, energy_cutoff(PHOTON), x(i))
+      this % yield(i) = spline_integrate(ttb_energy_electron, mfp_inv, z, &
+           n_e, energy_cutoff(PHOTON), ttb_energy_electron(i))
     end do
 
     ! Use logarithm of number yield since it is log-log interpolated
-    this % yield = log(this % yield)
+    where (this % yield > ZERO)
+      this % yield = log(this % yield)
+    end where
 
-    deallocate(mass_fraction, stopping_power, mfp_inv, x, y, z)
+    deallocate(atom_fraction, mass_fraction, stopping_power, mfp_inv, z)
 
   end subroutine bremsstrahlung_init
 
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index bba86fcf6..127ce0c26 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -7,6 +7,7 @@ module photon_physics
                              compton_profile_pz, ttb_energy_electron, &
                              ttb_energy_photon, ttb
   use random_lcg,      only: prn
+  use settings
 
 contains
 
@@ -374,25 +375,31 @@ contains
 ! THICK_TARGET_BREMSSTRAHLUNG
 !===============================================================================
 
-  subroutine thick_target_bremsstrahlung(p)
+  subroutine thick_target_bremsstrahlung(p, E_lost)
     type(Particle), intent(inout) :: p
+    real(8),        intent(inout) :: E_lost
 
     integer :: i, j
     integer :: i_e, i_k
     integer :: n
     integer :: n_e, n_k
     real(8) :: c_max
+    real(8) :: f
     real(8) :: w
     real(8) :: r
     real(8) :: e, e_l, e_r
     real(8) :: y, y_l, y_r
-    real(8) :: k, k_l, k_r
+    real(8) :: k, k_l, k_r, k_c
     real(8) :: x, x_l, x_r
     type(Bremsstrahlung), pointer :: mat
 
+    if (p % E < energy_cutoff(PHOTON)) return
+
     ! Get bremsstrahlung data for this material
     mat => ttb(p % material)
 
+    k_c = energy_cutoff(PHOTON) / p % E
+
     e = log(p % E)
     n_e = size(ttb_energy_electron)
     n_k = size(ttb_energy_photon)
@@ -411,19 +418,20 @@ contains
     y = exp((y_l * (e_r - e) + y_r * (e - e_l)) / (e_r - e_l))
 
     ! Sample number of secondary bremsstrahlung photons
-    n = floor(y + prn())
+    n = int(y + prn())
 
     ! Calculate the interpolation weight w_j of the bremsstrahlung energy PDF
     ! interpolated in log energy, which can be interpreted as the probability
     ! of index j
-    w = (e_r - e) / (e_r - e_l)
+    f = (e_r - e) / (e_r - e_l)
+
+    E_lost = ZERO
 
     ! Sample the energies of the emitted photons
     do i = 1, n
-
       ! Sample index of the tabulated PDF in the energy grid, j or j+1
       i_e = j
-      if (prn() > w) then
+      if (prn() > f) then
         i_e = i_e + 1
       end if
 
@@ -442,8 +450,12 @@ contains
         k_r = ttb_energy_photon(i_k+1)
         x_l = mat % dcs(i_k, i_e)
         x_r = mat % dcs(i_k+1, i_e)
+        if (k_l < k_c) then
+          x_l = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
+          k_l = k_c
+        end if
 
-        ! Sample the reduced photon energy k from the distribution k^-1 on the
+        ! Sample the reduced photon energy k from the distribution 1/k on the
         ! interval (k(i), k(i+1))
         k = k_l * (k_r / k_l)**r
 
@@ -454,9 +466,13 @@ contains
         if (prn() * max(x_l, x_r) < x) exit
       end do
 
+      w = k * p % E
+      E_lost = E_lost + w
+
+      if (w < energy_cutoff(PHOTON)) cycle
+
       ! Create secondary photon
-      call p % create_secondary(p % coord(1) % uvw, k * p % E, PHOTON, &
-           run_ce=.true.)
+      call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)
     end do
 
   end subroutine thick_target_bremsstrahlung
diff --git a/src/physics.F90 b/src/physics.F90
index 8364962ee..49af53cb6 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -302,10 +302,12 @@ contains
   subroutine sample_electron_reaction(p)
     type(Particle), intent(inout) :: p
 
+    real(8) :: E_lost  ! energy lost to bremsstrahlung photons
+
     ! TODO: create reaction types
 
     if (electron_treatment == ELECTRON_TTB) then
-      call thick_target_bremsstrahlung(p)
+      call thick_target_bremsstrahlung(p, E_lost)
     end if
 
     p % E = ZERO
@@ -324,16 +326,17 @@ contains
   subroutine sample_positron_reaction(p)
     type(Particle), intent(inout) :: p
 
-    real(8) :: mu           ! scattering cosine
-    real(8) :: phi          ! azimuthal angle
-    real(8) :: uvw(3)       ! new direction
+    real(8) :: mu     ! scattering cosine
+    real(8) :: phi    ! azimuthal angle
+    real(8) :: uvw(3) ! new direction
+
+    real(8) :: E_lost  ! energy lost to bremsstrahlung photons
 
     ! TODO: create reaction types
 
     if (electron_treatment == ELECTRON_TTB) then
-      ! TODO: implement thick-target bremsstrahlung model
-      call fatal_error("Thick-target bremsstrahlung treatment of positrons &
-           &is not yet implemented.")
+      ! TODO: implement thick-target bremsstrahlung model for positrons
+      call thick_target_bremsstrahlung(p, E_lost)
     end if
 
     ! Sample angle isotropically
diff --git a/src/tallies/tally_header.F90 b/src/tallies/tally_header.F90
index df9d935e9..b9e994750 100644
--- a/src/tallies/tally_header.F90
+++ b/src/tallies/tally_header.F90
@@ -339,6 +339,8 @@ contains
         j = FILTER_AZIMUTHAL
       type is (EnergyFunctionFilter)
         j = FILTER_ENERGYFUNCTION
+      type is (ParticleFilter)
+        j = FILTER_PARTICLE
       end select
       this % find_filter(j) = i
     end do

From 1a712d9c4c3137e00b6db4bbc65f3dc11cb3b5db Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 8 Mar 2018 10:45:17 -0600
Subject: [PATCH 34/68] Fixed total material stopping power; minor changes

---
 src/input_xml.F90      |  2 +-
 src/photon_header.F90  | 59 +++++++++++++++++++++++-------------------
 src/photon_physics.F90 | 41 +++++++++++++++--------------
 3 files changed, 54 insertions(+), 48 deletions(-)

diff --git a/src/input_xml.F90 b/src/input_xml.F90
index e4c68c3ea..8b14cd22c 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4632,7 +4632,7 @@ contains
       end do
 
       ! Take logarithm of electron energies since they are log-log interpolated
-      ttb_energy_electron = log(ttb_energy_electron)
+      ttb_e_grid = log(ttb_e_grid)
     end if
 
     ! Set up logarithmic grid for nuclides
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 3222dff00..2481958fb 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -13,8 +13,8 @@ module photon_header
   use settings
 
   real(8), allocatable :: compton_profile_pz(:)
-  real(8), allocatable :: ttb_energy_electron(:) ! incident electron energy grid
-  real(8), allocatable :: ttb_energy_photon(:)   ! reduced photon energy grid
+  real(8), allocatable :: ttb_e_grid(:)  ! incident electron energy grid
+  real(8), allocatable :: ttb_k_grid(:)  ! reduced photon energy grid
 
   type ElectronSubshell
     integer :: index_subshell  ! index in SUBSHELLS
@@ -316,13 +316,13 @@ contains
       call close_dataset(dset_id)
 
       ! Get energy grids used for bremsstrahlung DCS and for stopping powers
-      if (.not. allocated(ttb_energy_electron)) then
-        allocate(ttb_energy_electron(n_e))
-        call read_dataset(ttb_energy_electron, rgroup, 'electron_energy')
+      if (.not. allocated(ttb_e_grid)) then
+        allocate(ttb_e_grid(n_e))
+        call read_dataset(ttb_e_grid, rgroup, 'electron_energy')
       end if
-      if (.not. allocated(ttb_energy_photon)) then
-        allocate(ttb_energy_photon(n_k))
-        call read_dataset(ttb_energy_photon, rgroup, 'photon_energy')
+      if (.not. allocated(ttb_k_grid)) then
+        allocate(ttb_k_grid(n_k))
+        call read_dataset(ttb_k_grid, rgroup, 'photon_energy')
       end if
       call close_group(rgroup)
 
@@ -381,6 +381,7 @@ contains
     real(8)                 :: x_l, x_r, x_c
     real(8)                 :: awr
     real(8)                 :: density
+    real(8)                 :: density_gpcc
     real(8)                 :: Z_eq_sq
     real(8)                 :: beta
     real(8)                 :: atom_sum
@@ -398,8 +399,8 @@ contains
     this % i_material = i_material
 
     ! Allocate and initialize arrays
-    n_k = size(ttb_energy_photon)
-    n_e = size(ttb_energy_electron)
+    n_k = size(ttb_k_grid)
+    n_e = size(ttb_e_grid)
     allocate(atom_fraction(mat % n_nuclides))
     allocate(mass_fraction(mat % n_nuclides))
     allocate(stopping_power(n_e))
@@ -414,7 +415,8 @@ contains
     this % cdf(:,:) = ZERO
 
     ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
-    ! mass fraction of each element, and the material density in atom/b-cm
+    ! mass fraction of each element, and the material density in atom/b-cm and
+    ! in g/cm^3
     Z_eq_sq = ZERO
     do i = 1, mat % n_nuclides
       awr = nuclides(mat % nuclide(i)) % awr
@@ -423,6 +425,7 @@ contains
       if (mat % atom_density(1) > ZERO) then
         atom_fraction(i) = mat % atom_density(i)
         mass_fraction(i) = mat % atom_density(i) * awr
+
       ! Given weight percent
       else
         atom_fraction(i) = -mat % atom_density(i) / awr
@@ -436,11 +439,16 @@ contains
 
     ! Given material density in g/cm^3
     if (mat % density < ZERO) then
-      density = -mat % density * N_AVOGADRO / MASS_NEUTRON * (atom_sum / mass_sum)
+      density = -mat % density * (atom_sum / mass_sum) * N_AVOGADRO / MASS_NEUTRON
+      density_gpcc = -mat % density
+
     ! Given material density in atom/b-cm
     else
       density = mat % density
+      density_gpcc = mat % density * (mass_sum / atom_sum) * MASS_NEUTRON / &
+           N_AVOGADRO
     end if
+
     Z_eq_sq = Z_eq_sq / atom_sum
     atom_fraction = atom_fraction / atom_sum
     mass_fraction = mass_fraction / mass_sum
@@ -464,13 +472,13 @@ contains
       this % dcs = this % dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
 
       ! Accumulate material total stopping power
-      stopping_power = stopping_power + mass_fraction(i) * elm % density * &
+      stopping_power = stopping_power + mass_fraction(i) * density_gpcc * &
            (elm % stopping_power_collision + elm % stopping_power_radiative)
     end do
 
     ! Calculate inverse bremsstrahlung mean free path
     do i = 1, n_e
-      e = ttb_energy_electron(i)
+      e = ttb_e_grid(i)
       if (e <= energy_cutoff(PHOTON)) cycle
 
       ! Ratio of the velocity of the charged particle to the speed of light
@@ -480,11 +488,11 @@ contains
       k_c = energy_cutoff(PHOTON) / e
 
       ! Find the upper bounding index of the reduced photon cutoff energy
-      i_k = binary_search(ttb_energy_photon, n_k, k_c) + 1
+      i_k = binary_search(ttb_k_grid, n_k, k_c) + 1
 
       ! Get the interpolation bounds
-      k_l = ttb_energy_photon(i_k-1)
-      k_r = ttb_energy_photon(i_k)
+      k_l = ttb_k_grid(i_k-1)
+      k_r = ttb_k_grid(i_k)
       x_l = this % dcs(i_k-1, i)
       x_r = this % dcs(i_k, i)
 
@@ -492,15 +500,12 @@ contains
       ! the DCS at the cutoff energy
       x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
 
-      ! Calculate the CDF
-      c = x_r - x_c + (log(k_r)-log(k_c))*(x_c - (k_c*(x_r-x_c)/(k_r-k_c)))
+      ! Calculate the CDF using the trapezoidal rule in log-log space
+      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
       this % cdf(i_k,i) = c
       do j = i_k, n_k - 1
-        k_l = ttb_energy_photon(j)
-        k_r = ttb_energy_photon(j+1)
-        x_l = this % dcs(j, i)
-        x_r = this % dcs(j+1, i)
-        c = c + x_r - x_l + (log(k_r)-log(k_l))*(x_l - (k_l*(x_r-x_l)/(k_r-k_l)))
+        c = c + HALF * (log(ttb_k_grid(j+1)) - log(ttb_k_grid(j))) * &
+             (this % dcs(j,i) + this % dcs(j+1,i))
         this % cdf(j+1,i) = c
       end do
 
@@ -510,10 +515,10 @@ contains
 
     ! Calculate photon number yield
     mfp_inv(:) = mfp_inv(:) / stopping_power(:)
-    call spline(ttb_energy_electron, mfp_inv, z, n_e)
+    call spline(ttb_e_grid, mfp_inv, z, n_e)
     do i = 1, n_e
-      this % yield(i) = spline_integrate(ttb_energy_electron, mfp_inv, z, &
-           n_e, energy_cutoff(PHOTON), ttb_energy_electron(i))
+      this % yield(i) = spline_integrate(ttb_e_grid, mfp_inv, z, n_e, &
+           energy_cutoff(PHOTON), ttb_e_grid(i))
     end do
 
     ! Use logarithm of number yield since it is log-log interpolated
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 127ce0c26..a3d6cc35f 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -4,8 +4,7 @@ module photon_physics
   use constants
   use particle_header, only: Particle
   use photon_header,   only: PhotonInteraction, Bremsstrahlung, &
-                             compton_profile_pz, ttb_energy_electron, &
-                             ttb_energy_photon, ttb
+                             compton_profile_pz, ttb_e_grid, ttb_k_grid, ttb
   use random_lcg,      only: prn
   use settings
 
@@ -401,38 +400,41 @@ contains
     k_c = energy_cutoff(PHOTON) / p % E
 
     e = log(p % E)
-    n_e = size(ttb_energy_electron)
-    n_k = size(ttb_energy_photon)
+    n_e = size(ttb_e_grid)
+    n_k = size(ttb_k_grid)
 
     ! Find the lower bounding index of the incident electron energy
-    j = binary_search(ttb_energy_electron, n_e, e)
+    j = binary_search(ttb_e_grid, n_e, e)
 
     ! Get the interpolation bounds
-    e_l = ttb_energy_electron(j)
-    e_r = ttb_energy_electron(j+1)
+    e_l = ttb_e_grid(j)
+    e_r = ttb_e_grid(j+1)
     y_l = mat % yield(j)
     y_r = mat % yield(j+1)
 
+    ! Calculate the interpolation weight w_j+1 of the bremsstrahlung energy PDF
+    ! interpolated in log energy, which can be interpreted as the probability
+    ! of index j+1
+    f = (e - e_l) / (e_r - e_l)
+
     ! Get the photon number yield for the given energy using linear
     ! interpolation on a log-log scale
-    y = exp((y_l * (e_r - e) + y_r * (e - e_l)) / (e_r - e_l))
+    y = exp(y_l + (y_r - y_l) * f)
 
     ! Sample number of secondary bremsstrahlung photons
     n = int(y + prn())
 
-    ! Calculate the interpolation weight w_j of the bremsstrahlung energy PDF
-    ! interpolated in log energy, which can be interpreted as the probability
-    ! of index j
-    f = (e_r - e) / (e_r - e_l)
-
     E_lost = ZERO
 
     ! Sample the energies of the emitted photons
     do i = 1, n
       ! Sample index of the tabulated PDF in the energy grid, j or j+1
-      i_e = j
       if (prn() > f) then
-        i_e = i_e + 1
+        i_e = j
+      else
+        i_e = j + 1
+
+        ! TODO: interpolate maximum value of the CDF
       end if
 
       ! Maximum value of the CDF
@@ -446,12 +448,12 @@ contains
         i_k = binary_search(mat % cdf(:, i_e), n_k, r*c_max)
 
         ! Get interpolation bounds
-        k_l = ttb_energy_photon(i_k)
-        k_r = ttb_energy_photon(i_k+1)
+        k_l = ttb_k_grid(i_k)
+        k_r = ttb_k_grid(i_k+1)
         x_l = mat % dcs(i_k, i_e)
         x_r = mat % dcs(i_k+1, i_e)
         if (k_l < k_c) then
-          x_l = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
+          x_l = x_l + (k_c - k_l) * (x_r - x_l) / (k_r - k_l)
           k_l = k_c
         end if
 
@@ -467,12 +469,11 @@ contains
       end do
 
       w = k * p % E
-      E_lost = E_lost + w
-
       if (w < energy_cutoff(PHOTON)) cycle
 
       ! Create secondary photon
       call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)
+      E_lost = E_lost + w
     end do
 
   end subroutine thick_target_bremsstrahlung

From 712a9046362f6c7f569f6ee1b90d3cee28e79bba Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Sun, 11 Mar 2018 13:40:01 -0500
Subject: [PATCH 35/68] Fix compiler errors and circular dependencies

---
 src/geometry.F90        |   5 +-
 src/initialize.F90      |   3 +-
 src/input_xml.F90       |   2 +-
 src/material_header.F90 | 169 +++++++++++++++++++++++++++++++++++++++-
 src/particle_header.F90 |   8 +-
 src/photon_header.F90   | 168 +--------------------------------------
 src/physics.F90         |   2 +-
 src/tracking.F90        |   3 +-
 8 files changed, 178 insertions(+), 182 deletions(-)

diff --git a/src/geometry.F90 b/src/geometry.F90
index 0bacd7b5d..10474848f 100644
--- a/src/geometry.F90
+++ b/src/geometry.F90
@@ -206,8 +206,11 @@ contains
     end do
     j = p % n_coord
 
-    ! set size of list to search
+    ! Determine universe (if not set, use root universe
     i_universe = p % coord(j) % universe
+    if (i_universe == NONE) i_universe = root_universe
+
+    ! set size of list to search
     if (present(search_cells)) then
       use_search_cells = .true.
       n = size(search_cells)
diff --git a/src/initialize.F90 b/src/initialize.F90
index 269f7752a..286ff9740 100644
--- a/src/initialize.F90
+++ b/src/initialize.F90
@@ -11,8 +11,7 @@ module initialize
   use constants
   use set_header,      only: SetInt
   use error,           only: fatal_error, warning, write_message
-  use geometry_header, only: Cell, Universe, Lattice, RectLattice, HexLattice,&
-                             root_universe
+  use geometry_header, only: Cell, Universe, Lattice, RectLattice, HexLattice
   use hdf5_interface,  only: file_open, read_attribute, file_close, &
                              hdf5_bank_t, hdf5_integer8_t
   use input_xml,       only: read_input_xml
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index cc0680ff1..973bb0e4d 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4362,7 +4362,7 @@ contains
 
       ! Generate material bremsstrahlung data
       if (photon_transport .and. electron_treatment == ELECTRON_TTB) then
-        call ttb(i) % init(i)
+        call bremsstrahlung_init(ttb(i), i)
       end if
     end do
 
diff --git a/src/material_header.F90 b/src/material_header.F90
index 43fc6679a..70bf4bd21 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -7,7 +7,7 @@ module material_header
   use error
   use nuclide_header
   use particle_header, only: Particle
-  use photon_header, only: micro_photon_xs, elements
+  use photon_header
   use sab_header
   use simulation_header, only: log_spacing
   use stl_vector, only: VectorReal, VectorInt
@@ -16,6 +16,7 @@ module material_header
   implicit none
 
   private
+  public :: bremsstrahlung_init
   public :: free_memory_material
   public :: openmc_extend_materials
   public :: openmc_get_material_index
@@ -324,7 +325,7 @@ contains
 
           ! If particle energy is greater than the highest energy for the
           ! S(a,b) table, then don't use the S(a,b) table
-          if (E > sab_tables(i_sab) % data(1) % threshold_inelastic) then
+          if (p % E > sab_tables(i_sab) % data(1) % threshold_inelastic) then
             i_sab = 0
           end if
 
@@ -383,7 +384,7 @@ contains
 
   subroutine calculate_photon_xs(this, p)
     class(Material), intent(in) :: this
-    type(Particle), intent(inout) :: p
+    type(Particle),  intent(in) :: p
 
     integer :: i             ! loop index over nuclides
     integer :: i_element     ! index into elements array
@@ -698,4 +699,166 @@ contains
 
   end function openmc_material_set_densities
 
+  subroutine bremsstrahlung_init(this, i_material)
+    class(Bremsstrahlung), intent(inout) :: this
+    integer, intent(in) :: i_material
+
+    integer                 :: i, j
+    integer                 :: i_k
+    integer                 :: n_e, n_k
+    real(8)                 :: e
+    real(8)                 :: c
+    real(8)                 :: k, k_l, k_r, k_c
+    real(8)                 :: x_l, x_r, x_c
+    real(8)                 :: awr
+    real(8)                 :: density
+    real(8)                 :: density_gpcc
+    real(8)                 :: Z_eq_sq
+    real(8)                 :: beta
+    real(8)                 :: atom_sum
+    real(8)                 :: mass_sum
+    real(8), allocatable    :: atom_fraction(:)
+    real(8), allocatable    :: mass_fraction(:)
+    real(8), allocatable    :: stopping_power(:)
+    real(8), allocatable    :: mfp_inv(:)
+    real(8), allocatable    :: z(:)
+    type(Material), pointer :: mat
+    type(PhotonInteraction), pointer :: elm
+
+    ! Get pointer to this material
+    mat => materials(i_material)
+    this % i_material = i_material
+
+    ! Allocate and initialize arrays
+    n_k = size(ttb_k_grid)
+    n_e = size(ttb_e_grid)
+    allocate(atom_fraction(mat % n_nuclides))
+    allocate(mass_fraction(mat % n_nuclides))
+    allocate(stopping_power(n_e))
+    allocate(mfp_inv(n_e))
+    allocate(this % yield(n_e))
+    allocate(this % dcs(n_k, n_e))
+    allocate(this % cdf(n_k, n_e))
+    allocate(z(n_e))
+    stopping_power(:) = ZERO
+    mfp_inv(:) = ZERO
+    this % dcs(:,:) = ZERO
+    this % cdf(:,:) = ZERO
+
+    ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
+    ! mass fraction of each element, and the material density in atom/b-cm and
+    ! in g/cm^3
+    Z_eq_sq = ZERO
+    do i = 1, mat % n_nuclides
+      awr = nuclides(mat % nuclide(i)) % awr
+
+      ! Given atom percent
+      if (mat % atom_density(1) > ZERO) then
+        atom_fraction(i) = mat % atom_density(i)
+        mass_fraction(i) = mat % atom_density(i) * awr
+
+      ! Given weight percent
+      else
+        atom_fraction(i) = -mat % atom_density(i) / awr
+        mass_fraction(i) = -mat % atom_density(i)
+      end if
+
+      Z_eq_sq = Z_eq_sq + atom_fraction(i) * nuclides(mat % nuclide(i)) % Z**2
+    end do
+    atom_sum = sum(atom_fraction)
+    mass_sum = sum(mass_fraction)
+
+    ! Given material density in g/cm^3
+    if (mat % density < ZERO) then
+      density = -mat % density * (atom_sum / mass_sum) * N_AVOGADRO / MASS_NEUTRON
+      density_gpcc = -mat % density
+
+    ! Given material density in atom/b-cm
+    else
+      density = mat % density
+      density_gpcc = mat % density * (mass_sum / atom_sum) * MASS_NEUTRON / &
+           N_AVOGADRO
+    end if
+
+    Z_eq_sq = Z_eq_sq / atom_sum
+    atom_fraction = atom_fraction / atom_sum
+    mass_fraction = mass_fraction / mass_sum
+
+    ! Calculate the molecular DCS and the molecular total stopping power using
+    ! Bragg's additivity rule. Note: the collision stopping power cannot be
+    ! accurately calculated using Bragg's additivity rule since the mean
+    ! excitation energies and the density effect corrections cannot simply be
+    ! summed together. Bragg's additivity rule fails especially when a
+    ! higher-density compound is composed of elements that are in lower-density
+    ! form at normal temperature and pressure (at which the NIST stopping
+    ! powers are given). It will be used to approximate the collision stopping
+    ! powers for now, but should be fixed in the future.
+    do i = 1, mat % n_nuclides
+      ! Get pointer to current element
+      elm => elements(mat % element(i))
+
+      ! TODO: for molecular DCS, atom_fraction should actually be the number of
+      ! atoms in the molecule.
+      ! Accumulate material DCS
+      this % dcs = this % dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
+
+      ! Accumulate material total stopping power
+      stopping_power = stopping_power + mass_fraction(i) * density_gpcc * &
+           (elm % stopping_power_collision + elm % stopping_power_radiative)
+    end do
+
+    ! Calculate inverse bremsstrahlung mean free path
+    do i = 1, n_e
+      e = ttb_e_grid(i)
+      if (e <= energy_cutoff(PHOTON)) cycle
+
+      ! Ratio of the velocity of the charged particle to the speed of light
+      beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
+
+      ! Integration lower bound
+      k_c = energy_cutoff(PHOTON) / e
+
+      ! Find the upper bounding index of the reduced photon cutoff energy
+      i_k = binary_search(ttb_k_grid, n_k, k_c) + 1
+
+      ! Get the interpolation bounds
+      k_l = ttb_k_grid(i_k-1)
+      k_r = ttb_k_grid(i_k)
+      x_l = this % dcs(i_k-1, i)
+      x_r = this % dcs(i_k, i)
+
+      ! Use linear interpolation in reduced photon energy k to find value of
+      ! the DCS at the cutoff energy
+      x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
+
+      ! Calculate the CDF using the trapezoidal rule in log-log space
+      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
+      this % cdf(i_k,i) = c
+      do j = i_k, n_k - 1
+        c = c + HALF * (log(ttb_k_grid(j+1)) - log(ttb_k_grid(j))) * &
+             (this % dcs(j,i) + this % dcs(j+1,i))
+        this % cdf(j+1,i) = c
+      end do
+
+      ! Calculate the inverse bremsstrahlung mean free path
+      mfp_inv(i) = c * density * Z_eq_sq / beta**2 * 1.0e-3_8
+    end do
+
+    ! Calculate photon number yield
+    mfp_inv(:) = mfp_inv(:) / stopping_power(:)
+    call spline(ttb_e_grid, mfp_inv, z, n_e)
+    do i = 1, n_e
+      this % yield(i) = spline_integrate(ttb_e_grid, mfp_inv, z, n_e, &
+           energy_cutoff(PHOTON), ttb_e_grid(i))
+    end do
+
+    ! Use logarithm of number yield since it is log-log interpolated
+    where (this % yield > ZERO)
+      this % yield = log(this % yield)
+    end where
+
+    deallocate(atom_fraction, mass_fraction, stopping_power, mfp_inv, z)
+
+  end subroutine bremsstrahlung_init
+
 end module material_header
diff --git a/src/particle_header.F90 b/src/particle_header.F90
index 0c0a3fc24..08e69c1d8 100644
--- a/src/particle_header.F90
+++ b/src/particle_header.F90
@@ -5,7 +5,6 @@ module particle_header
   use bank_header,     only: Bank, source_bank
   use constants
   use error,           only: fatal_error, warning
-  use geometry_header, only: root_universe
   use hdf5_interface
   use settings
   use simulation_header
@@ -177,14 +176,13 @@ contains
     end if
 
     n = this % n_secondary + 1
-    this % secondary_bank(n) % particle = tyoe
+    this % secondary_bank(n) % particle = type
     this % secondary_bank(n) % wgt = this % wgt
     this % secondary_bank(n) % xyz(:) = this % coord(1) % xyz
     this % secondary_bank(n) % uvw(:) = uvw
     this % secondary_bank(n) % E = E
-    this % secondary_bank(this % n_secondary) % E = this % E
     if (.not. run_CE) then
-      this % secondary_bank(this % n_secondary) % E = real(this % g, 8)
+      this % secondary_bank(n) % E = real(this % g, 8)
     end if
     this % n_secondary = n
 
@@ -224,7 +222,7 @@ contains
     this % g = NONE
 
     ! Set up base level coordinates
-    this % coord(1) % universe = root_universe
+    this % coord(1) % universe = NONE
     this % n_coord = 1
     this % last_n_coord = 1
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 24f31f3dc..27fe62f18 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -8,7 +8,6 @@ module photon_header
   use endf_header,      only: Tabulated1D
   use hdf5_interface
   use math,             only: spline, spline_integrate
-  use material_header,  only: Material, materials
   use nuclide_header,   only: nuclides
   use settings
 
@@ -79,9 +78,6 @@ module photon_header
     real(8), allocatable :: yield(:) ! Photon number yield
     real(8), allocatable :: dcs(:,:) ! Bremsstrahlung scaled DCS
     real(8), allocatable :: cdf(:,:) ! Bremsstrahlung energy CDF
-
-  contains
-    procedure :: init => bremsstrahlung_init
   end type Bremsstrahlung
 
   type(PhotonInteraction), allocatable, target :: elements(:) ! Photon cross sections
@@ -432,168 +428,6 @@ contains
 
     xs % last_E = E
 
-  end subroutine calculate_element_xs
-
-  subroutine bremsstrahlung_init(this, i_material)
-    class(Bremsstrahlung), intent(inout) :: this
-    integer, intent(in) :: i_material
-
-    integer                 :: i, j
-    integer                 :: i_k
-    integer                 :: n_e, n_k
-    real(8)                 :: e
-    real(8)                 :: c
-    real(8)                 :: k, k_l, k_r, k_c
-    real(8)                 :: x_l, x_r, x_c
-    real(8)                 :: awr
-    real(8)                 :: density
-    real(8)                 :: density_gpcc
-    real(8)                 :: Z_eq_sq
-    real(8)                 :: beta
-    real(8)                 :: atom_sum
-    real(8)                 :: mass_sum
-    real(8), allocatable    :: atom_fraction(:)
-    real(8), allocatable    :: mass_fraction(:)
-    real(8), allocatable    :: stopping_power(:)
-    real(8), allocatable    :: mfp_inv(:)
-    real(8), allocatable    :: z(:)
-    type(Material), pointer :: mat
-    type(PhotonInteraction), pointer :: elm
-
-    ! Get pointer to this material
-    mat => materials(i_material)
-    this % i_material = i_material
-
-    ! Allocate and initialize arrays
-    n_k = size(ttb_k_grid)
-    n_e = size(ttb_e_grid)
-    allocate(atom_fraction(mat % n_nuclides))
-    allocate(mass_fraction(mat % n_nuclides))
-    allocate(stopping_power(n_e))
-    allocate(mfp_inv(n_e))
-    allocate(this % yield(n_e))
-    allocate(this % dcs(n_k, n_e))
-    allocate(this % cdf(n_k, n_e))
-    allocate(z(n_e))
-    stopping_power(:) = ZERO
-    mfp_inv(:) = ZERO
-    this % dcs(:,:) = ZERO
-    this % cdf(:,:) = ZERO
-
-    ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
-    ! mass fraction of each element, and the material density in atom/b-cm and
-    ! in g/cm^3
-    Z_eq_sq = ZERO
-    do i = 1, mat % n_nuclides
-      awr = nuclides(mat % nuclide(i)) % awr
-
-      ! Given atom percent
-      if (mat % atom_density(1) > ZERO) then
-        atom_fraction(i) = mat % atom_density(i)
-        mass_fraction(i) = mat % atom_density(i) * awr
-
-      ! Given weight percent
-      else
-        atom_fraction(i) = -mat % atom_density(i) / awr
-        mass_fraction(i) = -mat % atom_density(i)
-      end if
-
-      Z_eq_sq = Z_eq_sq + atom_fraction(i) * nuclides(mat % nuclide(i)) % Z**2
-    end do
-    atom_sum = sum(atom_fraction)
-    mass_sum = sum(mass_fraction)
-
-    ! Given material density in g/cm^3
-    if (mat % density < ZERO) then
-      density = -mat % density * (atom_sum / mass_sum) * N_AVOGADRO / MASS_NEUTRON
-      density_gpcc = -mat % density
-
-    ! Given material density in atom/b-cm
-    else
-      density = mat % density
-      density_gpcc = mat % density * (mass_sum / atom_sum) * MASS_NEUTRON / &
-           N_AVOGADRO
-    end if
-
-    Z_eq_sq = Z_eq_sq / atom_sum
-    atom_fraction = atom_fraction / atom_sum
-    mass_fraction = mass_fraction / mass_sum
-
-    ! Calculate the molecular DCS and the molecular total stopping power using
-    ! Bragg's additivity rule. Note: the collision stopping power cannot be
-    ! accurately calculated using Bragg's additivity rule since the mean
-    ! excitation energies and the density effect corrections cannot simply be
-    ! summed together. Bragg's additivity rule fails especially when a
-    ! higher-density compound is composed of elements that are in lower-density
-    ! form at normal temperature and pressure (at which the NIST stopping
-    ! powers are given). It will be used to approximate the collision stopping
-    ! powers for now, but should be fixed in the future.
-    do i = 1, mat % n_nuclides
-      ! Get pointer to current element
-      elm => elements(mat % element(i))
-
-      ! TODO: for molecular DCS, atom_fraction should actually be the number of
-      ! atoms in the molecule.
-      ! Accumulate material DCS
-      this % dcs = this % dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
-
-      ! Accumulate material total stopping power
-      stopping_power = stopping_power + mass_fraction(i) * density_gpcc * &
-           (elm % stopping_power_collision + elm % stopping_power_radiative)
-    end do
-
-    ! Calculate inverse bremsstrahlung mean free path
-    do i = 1, n_e
-      e = ttb_e_grid(i)
-      if (e <= energy_cutoff(PHOTON)) cycle
-
-      ! Ratio of the velocity of the charged particle to the speed of light
-      beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
-
-      ! Integration lower bound
-      k_c = energy_cutoff(PHOTON) / e
-
-      ! Find the upper bounding index of the reduced photon cutoff energy
-      i_k = binary_search(ttb_k_grid, n_k, k_c) + 1
-
-      ! Get the interpolation bounds
-      k_l = ttb_k_grid(i_k-1)
-      k_r = ttb_k_grid(i_k)
-      x_l = this % dcs(i_k-1, i)
-      x_r = this % dcs(i_k, i)
-
-      ! Use linear interpolation in reduced photon energy k to find value of
-      ! the DCS at the cutoff energy
-      x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
-
-      ! Calculate the CDF using the trapezoidal rule in log-log space
-      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
-      this % cdf(i_k,i) = c
-      do j = i_k, n_k - 1
-        c = c + HALF * (log(ttb_k_grid(j+1)) - log(ttb_k_grid(j))) * &
-             (this % dcs(j,i) + this % dcs(j+1,i))
-        this % cdf(j+1,i) = c
-      end do
-
-      ! Calculate the inverse bremsstrahlung mean free path
-      mfp_inv(i) = c * density * Z_eq_sq / beta**2 * 1.0e-3_8
-    end do
-
-    ! Calculate photon number yield
-    mfp_inv(:) = mfp_inv(:) / stopping_power(:)
-    call spline(ttb_e_grid, mfp_inv, z, n_e)
-    do i = 1, n_e
-      this % yield(i) = spline_integrate(ttb_e_grid, mfp_inv, z, n_e, &
-           energy_cutoff(PHOTON), ttb_e_grid(i))
-    end do
-
-    ! Use logarithm of number yield since it is log-log interpolated
-    where (this % yield > ZERO)
-      this % yield = log(this % yield)
-    end where
-
-    deallocate(atom_fraction, mass_fraction, stopping_power, mfp_inv, z)
-
-  end subroutine bremsstrahlung_init
+  end subroutine photon_calculate_xs
 
 end module photon_header
diff --git a/src/physics.F90 b/src/physics.F90
index 84cac725e..0f27a5361 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -439,7 +439,7 @@ contains
 
         ! Check to make sure that a nuclide was sampled
         if (i > mat % n_nuclides) then
-          call write_particle_restart(p)
+          call p % write_restart()
           call fatal_error("Did not sample any element during collision.")
         end if
 
diff --git a/src/tracking.F90 b/src/tracking.F90
index 189e79abb..b528f571a 100644
--- a/src/tracking.F90
+++ b/src/tracking.F90
@@ -114,8 +114,7 @@ contains
             ! If the material is the same as the last material and the
             ! temperature hasn't changed, we don't need to lookup cross
             ! sections again.
-            call materials(p % material) % calculate_xs(p % E, p % sqrtkT, &
-                 micro_xs, nuclides, material_xs)
+            call materials(p % material) % calculate_xs(p)
           end if
         else
           ! Get the MG data

From 4dade286301afe495b560ef75fc4ff13a1f14fde Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Sun, 11 Mar 2018 14:56:37 -0500
Subject: [PATCH 36/68] Start adding support for reading photon data from ACE
 files

---
 openmc/data/__init__.py      |   4 +-
 openmc/data/ace.py           |  75 +++++++++++++++-
 openmc/data/neutron.py       |  71 +--------------
 openmc/data/photon.py        | 162 +++++++++++++++++++++++++++++++++--
 scripts/openmc-update-inputs |   3 +-
 src/photon_header.F90        |  14 +--
 6 files changed, 241 insertions(+), 88 deletions(-)

diff --git a/openmc/data/__init__.py b/openmc/data/__init__.py
index 6dd6a9218..aaf98c574 100644
--- a/openmc/data/__init__.py
+++ b/openmc/data/__init__.py
@@ -12,10 +12,10 @@ from .neutron import *
 from .photon import *
 from .decay import *
 from .reaction import *
-from .ace import *
+from . import ace
 from .angle_distribution import *
 from .function import *
-from .endf import *
+from . import endf
 from .energy_distribution import *
 from .product import *
 from .angle_energy import *
diff --git a/openmc/data/ace.py b/openmc/data/ace.py
index 385408bd4..cbbc4e06d 100644
--- a/openmc/data/ace.py
+++ b/openmc/data/ace.py
@@ -16,13 +16,84 @@ generates ACE-format cross sections.
 """
 
 from os import SEEK_CUR
+from pathlib import PurePath
 import struct
 import sys
 
 import numpy as np
 
 from openmc.mixin import EqualityMixin
-from openmc.data.endf import ENDF_FLOAT_RE
+import openmc.checkvalue as cv
+from .data import ATOMIC_SYMBOL
+from .endf import ENDF_FLOAT_RE
+
+
+def get_metadata(zaid, metastable_scheme='nndc'):
+    """Return basic identifying data for a nuclide with a given ZAID.
+
+    Parameters
+    ----------
+    zaid : int
+        ZAID (1000*Z + A) obtained from a library
+    metastable_scheme : {'nndc', 'mcnp'}
+        Determine how ZAID identifiers are to be interpreted in the case of
+        a metastable nuclide. Because the normal ZAID (=1000*Z + A) does not
+        encode metastable information, different conventions are used among
+        different libraries. In MCNP libraries, the convention is to add 400
+        for a metastable nuclide except for Am242m, for which 95242 is
+        metastable and 95642 (or 1095242 in newer libraries) is the ground
+        state. For NNDC libraries, ZAID is given as 1000*Z + A + 100*m.
+
+    Returns
+    -------
+    name : str
+        Name of the table
+    element : str
+        The atomic symbol of the isotope in the table; e.g., Zr.
+    Z : int
+        Number of protons in the nucleus
+    mass_number : int
+        Number of nucleons in the nucleus
+    metastable : int
+        Metastable state of the nucleus. A value of zero indicates ground state.
+
+    """
+
+    cv.check_type('zaid', zaid, int)
+    cv.check_value('metastable_scheme', metastable_scheme, ['nndc', 'mcnp'])
+
+    Z = zaid // 1000
+    mass_number = zaid % 1000
+
+    if metastable_scheme == 'mcnp':
+        if zaid > 1000000:
+            # New SZA format
+            Z = Z % 1000
+            if zaid == 1095242:
+                metastable = 0
+            else:
+                metastable = zaid // 1000000
+        else:
+            if zaid == 95242:
+                metastable = 1
+            elif zaid == 95642:
+                metastable = 0
+            else:
+                metastable = 1 if mass_number > 300 else 0
+    elif metastable_scheme == 'nndc':
+        metastable = 1 if mass_number > 300 else 0
+
+    while mass_number > 3 * Z:
+        mass_number -= 100
+
+    # Determine name
+    element = ATOMIC_SYMBOL[Z]
+    name = '{}{}'.format(element, mass_number)
+    if metastable > 0:
+        name += '_m{}'.format(metastable)
+
+    return (name, element, Z, mass_number, metastable)
+
 
 def ascii_to_binary(ascii_file, binary_file):
     """Convert an ACE file in ASCII format (type 1) to binary format (type 2).
@@ -160,7 +231,7 @@ class Library(EqualityMixin):
 
         # Determine whether file is ASCII or binary
         try:
-            fh = open(filename, 'rb')
+            fh = open(str(filename), 'rb')
             # Grab 10 lines of the library
             sb = b''.join([fh.readline() for i in range(10)])
 
diff --git a/openmc/data/neutron.py b/openmc/data/neutron.py
index 99847be44..3a76cfe2a 100644
--- a/openmc/data/neutron.py
+++ b/openmc/data/neutron.py
@@ -14,7 +14,7 @@ import numpy as np
 import h5py
 
 from . import HDF5_VERSION, HDF5_VERSION_MAJOR
-from .ace import Library, Table, get_table
+from .ace import Library, Table, get_table, get_metadata
 from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV
 from .endf import Evaluation, SUM_RULES, get_head_record, get_tab1_record
 from .fission_energy import FissionEnergyRelease
@@ -33,73 +33,6 @@ from openmc.mixin import EqualityMixin
 _RESONANCE_ENERGY_GRID = np.logspace(-3, 3, 61)
 
 
-def _get_metadata(zaid, metastable_scheme='nndc'):
-    """Return basic identifying data for a nuclide with a given ZAID.
-
-    Parameters
-    ----------
-    zaid : int
-        ZAID (1000*Z + A) obtained from a library
-    metastable_scheme : {'nndc', 'mcnp'}
-        Determine how ZAID identifiers are to be interpreted in the case of
-        a metastable nuclide. Because the normal ZAID (=1000*Z + A) does not
-        encode metastable information, different conventions are used among
-        different libraries. In MCNP libraries, the convention is to add 400
-        for a metastable nuclide except for Am242m, for which 95242 is
-        metastable and 95642 (or 1095242 in newer libraries) is the ground
-        state. For NNDC libraries, ZAID is given as 1000*Z + A + 100*m.
-
-    Returns
-    -------
-    name : str
-        Name of the table
-    element : str
-        The atomic symbol of the isotope in the table; e.g., Zr.
-    Z : int
-        Number of protons in the nucleus
-    mass_number : int
-        Number of nucleons in the nucleus
-    metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
-
-    """
-
-    cv.check_type('zaid', zaid, int)
-    cv.check_value('metastable_scheme', metastable_scheme, ['nndc', 'mcnp'])
-
-    Z = zaid // 1000
-    mass_number = zaid % 1000
-
-    if metastable_scheme == 'mcnp':
-        if zaid > 1000000:
-            # New SZA format
-            Z = Z % 1000
-            if zaid == 1095242:
-                metastable = 0
-            else:
-                metastable = zaid // 1000000
-        else:
-            if zaid == 95242:
-                metastable = 1
-            elif zaid == 95642:
-                metastable = 0
-            else:
-                metastable = 1 if mass_number > 300 else 0
-    elif metastable_scheme == 'nndc':
-        metastable = 1 if mass_number > 300 else 0
-
-    while mass_number > 3 * Z:
-        mass_number -= 100
-
-    # Determine name
-    element = ATOMIC_SYMBOL[Z]
-    name = '{}{}'.format(element, mass_number)
-    if metastable > 0:
-        name += '_m{}'.format(metastable)
-
-    return (name, element, Z, mass_number, metastable)
-
-
 class IncidentNeutron(EqualityMixin):
     """Continuous-energy neutron interaction data.
 
@@ -676,7 +609,7 @@ class IncidentNeutron(EqualityMixin):
         # If mass number hasn't been specified, make an educated guess
         zaid, xs = ace.name.split('.')
         name, element, Z, mass_number, metastable = \
-            _get_metadata(int(zaid), metastable_scheme)
+            get_metadata(int(zaid), metastable_scheme)
 
         # Assign temperature to the running list
         kTs = [ace.temperature*EV_PER_MEV]
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index be04ec911..4fe529900 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -12,6 +12,7 @@ from scipy.interpolate import CubicSpline
 from openmc.mixin import EqualityMixin
 import openmc.checkvalue as cv
 from . import HDF5_VERSION
+from .ace import Table, get_metadata, get_table
 from .data import ATOMIC_SYMBOL, EV_PER_MEV
 from .endf import Evaluation, get_head_record, get_tab1_record, get_list_record
 from .function import Tabulated1D
@@ -96,6 +97,7 @@ _STOPPING_POWERS = {}
 # for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
 _BREMSSTRAHLUNG = {}
 
+
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
 
@@ -272,7 +274,7 @@ class AtomicRelaxation(EqualityMixin):
 class IncidentPhoton(EqualityMixin):
     """Photon interaction data.
 
-    This class stores photo-atomic, photo-nuclear, atomic relaxation, 
+    This class stores photo-atomic, photo-nuclear, atomic relaxation,
     Compton profile, stopping power, and bremsstrahlung data assembled from
     different sources. To create an instance, the factory method
     :meth:`IncidentPhoton.from_endf` can be used. To add atomic relaxation or
@@ -369,6 +371,68 @@ class IncidentPhoton(EqualityMixin):
                       AtomicRelaxation)
         self._atomic_relaxation = atomic_relaxation
 
+    @classmethod
+    def from_ace(cls, ace_or_filename):
+        """Generate incident photon data from an ACE table
+
+        Parameters
+        ----------
+        ace_or_filename : str or openmc.data.ace.Table
+            ACE table to read from. If given as a string, it is assumed to be
+            the filename for the ACE file.
+
+        Returns
+        -------
+        openmc.data.IncidentPhoton
+            Photon interaction data
+
+        """
+        # First obtain the data for the first provided ACE table/file
+        if isinstance(ace_or_filename, Table):
+            ace = ace_or_filename
+        else:
+            ace = get_table(ace_or_filename)
+
+        # Get atomic number based on name of ACE table
+        zaid = ace.name.split('.')[0]
+        Z = get_metadata(int(zaid))[2]
+
+        # Read each reaction
+        data = cls(Z)
+        for mt in (502, 504, 515, 522):
+            data.reactions[mt] = PhotonReaction.from_ace(ace, mt)
+
+        # Compton profiles
+        n_shell = ace.nxs[5]
+        if n_shell != 0:
+            # Get number of electrons in each shell
+            idx = ace.jxs[6]
+            data.compton_profiles['num_electrons'] = ace.xss[idx : idx+n_shell]
+
+            # Get binding energy for each shell
+            idx = ace.jxs[7]
+            data.compton_profiles['binding_energy'] = ace.xss[idx : idx+n_shell]
+
+            # Create Compton profile for each electron shell
+            profiles = []
+            for k in range(n_shell):
+                # Get number of momentum values and interpolation scheme
+                loca = int(ace.xss[ace.jxs[9] + k])
+                jj = int(ace.xss[ace.jxs[10] + loca - 1])
+                m = int(ace.xss[ace.jxs[10] + loca])
+
+                # Read momentum and PDF
+                idx = ace.jxs[10] + loca + 1
+                pz = ace.xss[idx : idx+m]
+                pdf = ace.xss[idx+m : idx+2*m]
+
+                # Create proflie function
+                J_k = Tabulated1D(pz, pdf, [m], [jj])
+                profiles.append(J_k)
+            data.compton_profiles['J'] = profiles
+
+        return data
+
     @classmethod
     def from_endf(cls, photoatomic, relaxation=None):
         """Generate incident photon data from an ENDF evaluation
@@ -548,15 +612,15 @@ class IncidentPhoton(EqualityMixin):
         if rx.scattering_factor is not None:
             rx.scattering_factor.to_hdf5(incoh_group, 'scattering_factor')
 
-        # Write pair production cross section
+        # Write electron-field pair production cross section
         if 515 in self:
-            pair_group = group.create_group('pair_production')
+            pair_group = group.create_group('pair_production_electron')
             pair_group.create_dataset('xs', data=self[515].xs(union_grid))
 
-        # Write triplet production cross section
+        # Write nuclear-field pair production cross section
         if 517 in self:
-            triplet_group = group.create_group('triplet_production')
-            triplet_group.create_dataset('xs', data=self[517].xs(union_grid))
+            pair_group = group.create_group('pair_production_nuclear')
+            pair_group.create_dataset('xs', data=self[517].xs(union_grid))
 
         # Write photoelectric cross section
         photoelec_group = group.create_group('photoelectric')
@@ -713,7 +777,89 @@ class PhotonReaction(EqualityMixin):
         self._xs = xs
 
     @classmethod
-    def from_endf(self, ev, mt):
+    def from_ace(cls, ace, mt):
+        """Generate photon reaction from an ACE table
+
+        Parameters
+        ----------
+        ace : openmc.data.ace.Table
+            ACE table to read from
+        mt : int
+            The MT value of the reaction to get data for
+
+        Returns
+        -------
+        openmc.data.PhotonReaction
+            Photon reaction data
+
+        """
+        # Create instance
+        rx = cls(mt)
+
+        # Get energy grid (stored as logarithms)
+        n = ace.nxs[3]
+        idx = ace.jxs[1]
+        energy = np.exp(ace.xss[idx : idx+n])*EV_PER_MEV
+
+        # Get index for appropriate reaction
+        if mt == 502:
+            # Coherent scattering
+            idx = ace.jxs[1] + 2*n
+        elif mt == 504:
+            # Incoherent scattering
+            idx = ace.jxs[1] + n
+        elif mt == 515:
+            # Pair production
+            idx = ace.jxs[1] + 4*n
+        elif mt == 522:
+            # Photoelectric
+            idx = ace.jxs[1] + 3*n
+        else:
+            raise ValueError('ACE photoatomic cross sections do not have '
+                             'data for MT={}.'.format(mt))
+
+        # Store cross section
+        xs = np.exp(ace.xss[idx : idx+n])
+        rx.xs = Tabulated1D(energy, xs, [n], [5])
+
+        # Get form factors for incoherent/coherent scattering
+        if mt == 502:
+            idx = ace.jxs[3]
+            if ace.nxs[6] > 0:
+                n = (ace.jxs[4] - ace.jxs[3]) // 2
+                x = ace.xss[idx : idx+n]
+                idx += n
+            else:
+                x = np.array([
+                    0.0, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06, 0.08, 0.1, 0.12,
+                    0.15, 0.18, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55,
+                    0.6, 0.7, 0.8, 0.9, 1.0, 1.1, 1.2, 1.3, 1.4, 1.5, 1.6,
+                    1.7, 1.8, 1.9, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4,
+                    3.6, 3.8, 4.0, 4.2, 4.4, 4.6, 4.8, 5.0, 5.2, 5.4, 5.6,
+                    5.8, 6.0])
+                n = x.size
+            ff = ace.xss[idx+n : idx+2*n]
+            rx.scattering_factor = Tabulated1D(x, ff)
+
+        elif mt == 504:
+            idx = ace.jxs[2]
+            if ace.nxs[6] > 0:
+                n = (ace.jxs[3] - ace.jxs[2]) // 2
+                x = ace.xss[idx : idx+n]
+                idx += n
+            else:
+                x = np.array([
+                    0.0, 0.005, 0.01, 0.05, 0.1, 0.15, 0.2, 0.3, 0.4, 0.5, 0.6,
+                    0.7, 0.8, 0.9, 1.0, 1.5, 2.0, 3.0, 4.0, 5.0, 8.0
+                ])
+                n = x.size
+            ff = ace.xss[idx : idx+n]
+            rx.scattering_factor = Tabulated1D(x, ff)
+
+        return rx
+
+    @classmethod
+    def from_endf(cls, ev, mt):
         """Generate photon reaction from an ENDF evaluation
 
         Parameters
@@ -729,7 +875,7 @@ class PhotonReaction(EqualityMixin):
             Photon reaction data
 
         """
-        rx = PhotonReaction(mt)
+        rx = cls(mt)
 
         # Read photon cross section
         if (23, mt) in ev.section:
diff --git a/scripts/openmc-update-inputs b/scripts/openmc-update-inputs
index ef7cdf47b..0d25b5b97 100755
--- a/scripts/openmc-update-inputs
+++ b/scripts/openmc-update-inputs
@@ -248,8 +248,7 @@ def update_materials(root):
                 # If a nuclide name is in the ZAID notation (e.g., a number),
                 # convert it to the proper nuclide name.
                 if nucname.strip().isnumeric():
-                    nucname = \
-                      openmc.data.neutron._get_metadata(int(nucname))[0]
+                    nucname = openmc.data.ace.get_metadata(int(nucname))[0]
                 nucname = nucname.replace('Nat', '0')
                 if nucname.endswith('m'):
                     nucname = nucname[:-1] + '_m1'
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 27fe62f18..e50a871d2 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -179,14 +179,18 @@ contains
     call close_group(rgroup)
 
     ! Read pair production
-    rgroup = open_group(group_id, 'pair_production')
-    call read_dataset(this % pair_production_nuclear, rgroup, 'xs')
+    rgroup = open_group(group_id, 'pair_production_electron')
+    call read_dataset(this % pair_production_electron, rgroup, 'xs')
     call close_group(rgroup)
 
     ! Read pair production
-    rgroup = open_group(group_id, 'triplet_production')
-    call read_dataset(this % pair_production_electron, rgroup, 'xs')
-    call close_group(rgroup)
+    if (object_exists(group_id, 'pair_production_nuclear')) then
+      rgroup = open_group(group_id, 'pair_production_nuclear')
+      call read_dataset(this % pair_production_nuclear, rgroup, 'xs')
+      call close_group(rgroup)
+    else
+      this % pair_production_nuclear(:) = ZERO
+    end if
 
     ! Read photoelectric
     rgroup = open_group(group_id, 'photoelectric')

From 0bbdd412c9c741e48c8c5a516e917c48a140ffb6 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Tue, 13 Mar 2018 16:31:39 -0500
Subject: [PATCH 37/68] Support atomic relaxation data and subshell xs from ACE

---
 openmc/data/photon.py | 130 ++++++++++++++++++++++++++++++++++++------
 1 file changed, 113 insertions(+), 17 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 4fe529900..8644f8e7c 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -24,6 +24,15 @@ _SUBSHELLS = ['K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5',
               'P3', 'P4', 'P5', 'P6', 'P7', 'P8', 'P9', 'P10', 'P11',
               'Q1', 'Q2', 'Q3']
 
+
+# Helper function to map designator to subshell string or None
+def _subshell(i):
+    if i == 0:
+        return None
+    else:
+        return _SUBSHELLS[i - 1]
+
+
 _REACTION_NAME = {
     501: 'Total photon interaction',
     502: 'Photon coherent scattering',
@@ -196,6 +205,65 @@ class AtomicRelaxation(EqualityMixin):
             cv.check_type('transitions', df, pd.DataFrame)
         self._transitions = transitions
 
+    @classmethod
+    def from_ace(cls, ace):
+        """Generate atomic relaxation data from an ACE file
+
+        Parameters
+        ----------
+        ace : openmc.data.ace.Table
+            ACE table to read from
+
+        Returns
+        -------
+        openmc.data.AtomicRelaxation
+            Atomic relaxation data
+
+        """
+        # Create data dictionaries
+        binding_energy = {}
+        num_electrons = {}
+        transitions = {}
+
+        # Get shell designators
+        n = ace.nxs[7]
+        idx = ace.jxs[11]
+        shells = [_subshell(int(i)) for i in ace.xss[idx : idx+n]]
+
+        # Get number of electrons for each shell
+        idx = ace.jxs[12]
+        for shell, num in zip(shells, ace.xss[idx : idx+n]):
+            num_electrons[shell] = num
+
+        # Get binding energy for each shell
+        idx = ace.jxs[13]
+        for shell, e in zip(shells, ace.xss[idx : idx+n]):
+            binding_energy[shell] = e*EV_PER_MEV
+
+        # Get transition table
+        columns = ['secondary', 'tertiary', 'energy (eV)', 'probability']
+        idx = ace.jxs[18]
+        for i, subi in enumerate(shells):
+            n_transitions = int(ace.xss[ace.jxs[15] + i])
+            if n_transitions > 0:
+                records = []
+                for j in range(n_transitions):
+                    subj = _subshell(int(ace.xss[idx]))
+                    subk = _subshell(int(ace.xss[idx + 1]))
+                    etr = ace.xss[idx + 2]*EV_PER_MEV
+                    if j == 0:
+                        ftr = ace.xss[idx + 3]
+                    else:
+                        ftr = ace.xss[idx + 3] - ace.xss[idx - 1]
+                    records.append((subj, subk, etr, ftr))
+                    idx += 4
+
+                # Create dataframe for transitions
+                transitions[subi] = pd.DataFrame.from_records(
+                    records, columns=columns)
+
+        return cls(binding_energy, num_electrons, transitions)
+
     @classmethod
     def from_endf(cls, ev_or_filename):
         """Generate atomic relaxation data from an ENDF evaluation
@@ -227,13 +295,6 @@ class AtomicRelaxation(EqualityMixin):
         params = get_head_record(file_obj)
         n_subshells = params[4]
 
-        # Helper function to map designator to subshell string or None
-        def subshell(i):
-            if i == 0:
-                return None
-            else:
-                return _SUBSHELLS[i - 1]
-
         # Create data dictionaries
         binding_energy = {}
         num_electrons = {}
@@ -243,7 +304,7 @@ class AtomicRelaxation(EqualityMixin):
         # Read data for each subshell
         for i in range(n_subshells):
             params, list_items = get_list_record(file_obj)
-            subi = subshell(int(params[0]))
+            subi = _subshell(int(params[0]))
             n_transitions = int(params[5])
             binding_energy[subi] = list_items[0]
             num_electrons[subi] = list_items[1]
@@ -252,8 +313,8 @@ class AtomicRelaxation(EqualityMixin):
                 # Read transition data
                 records = []
                 for j in range(n_transitions):
-                    subj = subshell(int(list_items[6*(j+1)]))
-                    subk = subshell(int(list_items[6*(j+1) + 1]))
+                    subj = _subshell(int(list_items[6*(j+1)]))
+                    subk = _subshell(int(list_items[6*(j+1) + 1]))
                     etr = list_items[6*(j+1) + 2]
                     ftr = list_items[6*(j+1) + 3]
                     records.append((subj, subk, etr, ftr))
@@ -263,9 +324,7 @@ class AtomicRelaxation(EqualityMixin):
                     records, columns=columns)
 
         # Return instance of class
-        data = cls(binding_energy, num_electrons, transitions)
-
-        return data
+        return cls(binding_energy, num_electrons, transitions)
 
     def to_hdf5(self, group):
         raise NotImplementedError
@@ -431,6 +490,40 @@ class IncidentPhoton(EqualityMixin):
                 profiles.append(J_k)
             data.compton_profiles['J'] = profiles
 
+        # Subshell photoelectric xs and atomic relaxation data
+        if ace.nxs[7] > 0:
+            data.atomic_relaxation = AtomicRelaxation.from_ace(ace)
+
+            # Get subshell designators
+            n_subshells = ace.nxs[7]
+            idx = ace.jxs[11]
+            designators = [int(i) for i in ace.xss[idx : idx+n_subshells]]
+
+            # Get energy grid for subshell photoionization
+            n_energy = ace.nxs[3]
+            idx = ace.jxs[1]
+            energy = np.exp(ace.xss[idx : idx+n_energy])*EV_PER_MEV
+
+            # Get cross section for each subshell
+            idx = ace.jxs[16]
+            for d in designators:
+                # Create photon reaction
+                mt = 533 + d
+                rx = PhotonReaction(mt)
+                data.reactions[mt] = rx
+
+                # Store cross section
+                xs = ace.xss[idx : idx+n_energy].copy()
+                nonzero = (xs != 0.0)
+                xs[nonzero] = np.exp(xs[nonzero])
+                rx.xs = Tabulated1D(energy, xs, [n_energy], [5])
+                idx += n_energy
+
+                # Copy binding energy
+                shell = _subshell(d)
+                e = data.atomic_relaxation.binding_energy[shell]
+                rx.subshell_binding_energy = e
+
         return data
 
     @classmethod
@@ -819,14 +912,17 @@ class PhotonReaction(EqualityMixin):
                              'data for MT={}.'.format(mt))
 
         # Store cross section
-        xs = np.exp(ace.xss[idx : idx+n])
+        xs = ace.xss[idx : idx+n].copy()
+        nonzero = (xs != 0.0)
+        xs[nonzero] = np.exp(xs[nonzero])
         rx.xs = Tabulated1D(energy, xs, [n], [5])
 
         # Get form factors for incoherent/coherent scattering
+        new_format = (ace.nxs[6] > 0)
         if mt == 502:
             idx = ace.jxs[3]
-            if ace.nxs[6] > 0:
-                n = (ace.jxs[4] - ace.jxs[3]) // 2
+            if new_format:
+                n = (ace.jxs[4] - ace.jxs[3]) // 3
                 x = ace.xss[idx : idx+n]
                 idx += n
             else:
@@ -843,7 +939,7 @@ class PhotonReaction(EqualityMixin):
 
         elif mt == 504:
             idx = ace.jxs[2]
-            if ace.nxs[6] > 0:
+            if new_format:
                 n = (ace.jxs[3] - ace.jxs[2]) // 2
                 x = ace.xss[idx : idx+n]
                 idx += n

From f86ff8bf1ab474eca4990af08c3ac751bad69da7 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 07:32:11 -0500
Subject: [PATCH 38/68] Set root universe in find_cell if not set

---
 src/geometry.F90 | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/geometry.F90 b/src/geometry.F90
index 10474848f..6096563d8 100644
--- a/src/geometry.F90
+++ b/src/geometry.F90
@@ -206,9 +206,12 @@ contains
     end do
     j = p % n_coord
 
-    ! Determine universe (if not set, use root universe
+    ! Determine universe (if not yet set, use root universe)
     i_universe = p % coord(j) % universe
-    if (i_universe == NONE) i_universe = root_universe
+    if (i_universe == NONE) then
+      p % coord(j) % universe = root_universe
+      i_universe = root_universe
+    end if
 
     ! set size of list to search
     if (present(search_cells)) then

From b670fe4421cffa10e248459a0f195a581930f693 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 11:53:33 -0500
Subject: [PATCH 39/68] Make sure URR RNG stream advances after energy change

---
 src/physics.F90 | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/physics.F90 b/src/physics.F90
index 0f27a5361..1bc7e4729 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -128,12 +128,6 @@ contains
     ! exiting neutron
     call scatter(p, i_nuclide, i_nuc_mat)
 
-    ! Play russian roulette if survival biasing is turned on
-    if (survival_biasing) then
-      call russian_roulette(p)
-      if (.not. p % alive) return
-    end if
-
     ! Advance URR seed stream 'N' times after energy changes
     if (p % E /= p % last_E) then
       call prn_set_stream(STREAM_URR_PTABLE)
@@ -141,6 +135,12 @@ contains
       call prn_set_stream(STREAM_TRACKING)
     end if
 
+    ! Play russian roulette if survival biasing is turned on
+    if (survival_biasing) then
+      call russian_roulette(p)
+      if (.not. p % alive) return
+    end if
+
   end subroutine sample_neutron_reaction
 
 !===============================================================================

From 0358901e46ada5e99aa296ed7c6659a0ab90f3eb Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 11:58:59 -0500
Subject: [PATCH 40/68] Add back post-collision energy cutoff check

---
 src/physics.F90 | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/physics.F90 b/src/physics.F90
index 1bc7e4729..982584844 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -51,6 +51,13 @@ contains
       call sample_positron_reaction(p)
     end if
 
+    ! Kill particle if energy falls below cutoff
+    if (p % E < energy_cutoff(p % type)) then
+      p % alive = .false.
+      p % wgt = ZERO
+      p % last_wgt = ZERO
+    end if
+
     ! Display information about collision
     if (verbosity >= 10 .or. trace) then
       if (p % type == NEUTRON) then
@@ -170,7 +177,9 @@ contains
     real(8) :: uvw(3)       ! new direction
     real(8) :: rel_vel      ! relative velocity of electron
 
-    ! Kill photon if below energy cutoff
+    ! Kill photon if below energy cutoff -- an extra check is made here because
+    ! photons with energy below the cutoff may have been produced by neutrons
+    ! reactions or atomic relaxation
     if (p % E < energy_cutoff(PHOTON)) then
       p % E = ZERO
       p % alive = .false.

From a2c4b60f6fed6e08e40b28293e7e669e139e4c87 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 12:46:33 -0500
Subject: [PATCH 41/68] Fix spacing in constants.F90

---
 src/constants.F90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/constants.F90 b/src/constants.F90
index 93495ab9c..d2de91dae 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -461,8 +461,8 @@ module constants
        MODE_PARTICLE    = 4, & ! Particle restart mode
        MODE_VOLUME      = 5    ! Volume calculation mode
 
-   ! Electron treatments
-   integer, parameter :: &
+  ! Electron treatments
+  integer, parameter :: &
        ELECTRON_LED     = 1, & ! Local Energy Deposition
        ELECTRON_TTB     = 2    ! Thick Target Bremsstrahlung
 

From 093a22384fdf233728948db413619829ad6b6f98 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 13:35:38 -0500
Subject: [PATCH 42/68] Make sure photon data gets cleared at end of simulation

---
 src/api.F90           |  6 +++++-
 src/photon_header.F90 | 17 +++++++++++++++++
 2 files changed, 22 insertions(+), 1 deletion(-)

diff --git a/src/api.F90 b/src/api.F90
index d79a32d94..8f33e85e3 100644
--- a/src/api.F90
+++ b/src/api.F90
@@ -116,7 +116,8 @@ contains
     check_overlaps = .false.
     confidence_intervals = .false.
     create_fission_neutrons = .true.
-    energy_cutoff = ZERO
+    electron_treatment = ELECTRON_LED
+    energy_cutoff(:) = [ZERO, 1000.0_8, ZERO, ZERO]
     energy_max_neutron = INFINITY
     energy_min_neutron = ZERO
     entropy_on = .false.
@@ -135,6 +136,7 @@ contains
     output_summary = .true.
     output_tallies = .true.
     particle_restart_run = .false.
+    photon_transport = .false.
     pred_batches = .false.
     reduce_tallies = .true.
     res_scat_on = .false.
@@ -305,6 +307,7 @@ contains
 
     use cmfd_header
     use mgxs_header
+    use photon_header
     use plot_header
     use sab_header
     use settings
@@ -321,6 +324,7 @@ contains
     call free_memory_volume()
     call free_memory_simulation()
     call free_memory_nuclide()
+    call free_memory_photon()
     call free_memory_settings()
     call free_memory_mgxs()
     call free_memory_sab()
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index e50a871d2..15203e4ff 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -434,4 +434,21 @@ contains
 
   end subroutine photon_calculate_xs
 
+!===============================================================================
+! FREE_MEMORY_PHOTON deallocates/resets global variables in this module
+!===============================================================================
+
+  subroutine free_memory_photon()
+    ! Deallocate photon cross section data
+    if (allocated(elements)) deallocate(elements)
+    if (allocated(compton_profile_pz)) deallocate(compton_profile_pz)
+    n_elements = 0
+    call element_dict % clear()
+
+    ! Clear TTB-related arrays
+    if (allocated(ttb_e_grid)) deallocate(ttb_e_grid)
+    if (allocated(ttb_k_grid)) deallocate(ttb_k_grid)
+    if (allocated(ttb)) deallocate(ttb)
+  end subroutine free_memory_photon
+
 end module photon_header

From e8fc084c2f23fa41362bc37a19f7b06836a3b3db Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 16:31:13 -0500
Subject: [PATCH 43/68] Document photon data format

---
 docs/source/io_formats/nuclear_data.rst | 100 ++++++++++++++++++++++--
 1 file changed, 94 insertions(+), 6 deletions(-)

diff --git a/docs/source/io_formats/nuclear_data.rst b/docs/source/io_formats/nuclear_data.rst
index 2e553a4ed..68019a875 100644
--- a/docs/source/io_formats/nuclear_data.rst
+++ b/docs/source/io_formats/nuclear_data.rst
@@ -1,8 +1,8 @@
 .. _io_nuclear_data:
 
-========================
-Nuclear Data File Format
-========================
+=========================
+Nuclear Data File Formats
+=========================
 
 ---------------------
 Incident Neutron Data
@@ -10,7 +10,7 @@ Incident Neutron Data
 
 **/**
 
-:Attributes:
+:Attributes: - **filetype** (*char[]*) -- String indicating the type of file
              - **version** (*int[2]*) -- Major and minor version of the data
 
 **/<nuclide name>/**
@@ -22,7 +22,9 @@ Incident Neutron Data
              - **atomic_weight_ratio** (*double*) -- Mass in units of neutron masses
              - **n_reaction** (*int*) -- Number of reactions
 
-:Datasets: - **energy** (*double[]*) -- Energy points at which cross sections are tabulated
+:Datasets:
+           - **energy** (*double[]*) -- Energies in [eV] at which cross sections
+             are tabulated
 
 **/<nuclide name>/kTs/**
 
@@ -31,7 +33,7 @@ temperature-dependent data set.  For example, the data set corresponding to
 300 Kelvin would be located at `300K`.
 
 :Datasets:
-           - **<TTT>K** (*double*) -- kT values (in eV) for each temperature
+           - **<TTT>K** (*double*) -- kT values in [eV] for each temperature
              TTT (in Kelvin)
 
 **/<nuclide name>/reactions/reaction_<mt>/**
@@ -113,6 +115,92 @@ temperature-dependent data set.  For example, the data set corresponding to
              :ref:`tabulated <1d_tabulated>`) -- The recoverable fission Q-value
              (Q_prompt + delayed neutrons + delayed photons + betas)
 
+--------------------
+Incident Photon Data
+--------------------
+
+**/**
+
+:Attributes: - **filetype** (*char[]*) -- String indicating the type of file
+             - **version** (*int[2]*) -- Major and minor version of the data
+
+**/<element>/**
+
+:Attributes: - **Z** (*int*) -- Atomic number
+
+:Datasets:
+           - **energy** (*double[]*) -- Energies in [eV] at which cross sections
+             are tabulated
+
+**/<element>/bremsstrahlung/**
+
+:Datasets: - **electron_energy** (*double[]*) -- Incident electron energy in [eV]
+           - **photon_energy** (*double[]*) -- Outgoing photon energy as
+             fraction of incident electron energy
+           - **dcs** (*double[][]*) -- Bremsstrahlung differential cross section
+             at each incident energy in [mb/eV]
+
+**/<element>/coherent/**
+
+:Datasets: - **xs** (*double[]*) -- Coherent scattering cross section in [b]
+           - **integrated_scattering_factor** (:ref:`tabulated <1d_tabulated>`)
+             -- Integrated coherent scattering form factor
+           - **anomalous_real** (:ref:`tabulated <1d_tabulated>`) -- Real part
+             of the anomalous scattering factor
+           - **anomalous_imag** (:ref:`tabulated <1d_tabulated>`) -- Imaginary
+             part of the anomalous scattering factor
+
+**/<element>/compton_profiles/**
+
+:Datasets: - **binding_energy** (*double[]*) -- Binding energy for each subshell in [eV]
+           - **num_electrons** (*double[]*) -- Number of electrons in each subshell
+           - **pz** (*double[]*) -- Projection of the electron momentum on the
+             scattering vector in units of :math:`me^2 / \hbar` where :math:`m`
+             is the electron rest mass and :math:`e` is the electron charge
+           - **J** (*double[][]*) -- Compton profile for each subshell in units
+             of :math:`\hbar / (me^2)`
+
+**/<element>/incoherent/**
+
+:Datasets: - **xs** (*double[]*) -- Incoherent scattering cross section in [b]
+           - **scattering_factor** (:ref:`tabulated <1d_tabulated>`) --
+
+**/<element>/pair_production_electron/**
+
+:Datasets: - **xs** (*double[]*) -- Pair production (electron field) cross section in [b]
+
+**/<element>/pair_production_nuclear/**
+
+:Datasets: - **xs** (*double[]*) -- Pair production (nuclear field) cross section in [b]
+
+**/<element>/photoelectric/**
+
+:Datasets: - **xs** (*double[]*) -- Total photoionization cross section in [b]
+
+**/<element>/stopping_powers/**
+
+:Datasets: - **density_effect** (*double[]*) -- Density effect parameter
+           - **energy** (*double[]*) -- Energies in [eV]
+           - **s_collision** (*double[]*) -- Collisiong stopping power in [eV-cm\ :sup:`2`\ /g]
+           - **s_radiative** (*double[]*) -- Radiative stopping power in [eV-cm\ :sup:`2`\ /g]
+
+**/<element>/subshells/**
+
+:Attributes: - **designators** (*char[][]*) -- Designator for each shell, e.g. 'M2'
+
+**/<element>/subshells/<designator>/**
+
+:Attributes: - **binding_energy** (*double*) -- Binding energy of the subshell in [eV]
+             - **num_electrons** (*double*) -- Number of electrons in the subshell
+
+:Datasets: - **transitions** (*double[][]*) -- Atomic relaxation data
+           - **xs** (*double[]*) -- Photoionization cross section for subshell
+             in [b] tabulated against the main energy grid
+
+             :Attributes:
+                          - **threshold_idx** (*int*) -- Index on the energy
+                            grid that the reaction threshold
+
 -------------------------------
 Thermal Neutron Scattering Data
 -------------------------------

From 4b002ef714731b445b0b16b0e136ac0126144a09 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 14 Mar 2018 20:31:50 -0500
Subject: [PATCH 44/68] Update inputs in scripts

---
 scripts/openmc-get-photon-data      | 1 -
 scripts/openmc-make-compton         | 4 +---
 scripts/openmc-make-stopping-powers | 8 +++-----
 3 files changed, 4 insertions(+), 9 deletions(-)

diff --git a/scripts/openmc-get-photon-data b/scripts/openmc-get-photon-data
index b7025db74..182fdf589 100755
--- a/scripts/openmc-get-photon-data
+++ b/scripts/openmc-get-photon-data
@@ -6,7 +6,6 @@ relaxation data and convert it to an HDF5 library for use with OpenMC.
 This data is used for photon transport in OpenMC.
 """
 
-from __future__ import print_function
 import os
 import sys
 import shutil
diff --git a/scripts/openmc-make-compton b/scripts/openmc-make-compton
index 1f920f366..2591dce94 100755
--- a/scripts/openmc-make-compton
+++ b/scripts/openmc-make-compton
@@ -1,12 +1,10 @@
 #!/usr/bin/env python
 
-from __future__ import print_function, division
 import os
 import sys
 import tarfile
+from urllib.request import urlopen
 
-from six.moves import input
-from six.moves.urllib.request import urlopen
 import numpy as np
 import h5py
 
diff --git a/scripts/openmc-make-stopping-powers b/scripts/openmc-make-stopping-powers
index 5a9c255a1..8ee9602ef 100755
--- a/scripts/openmc-make-stopping-powers
+++ b/scripts/openmc-make-stopping-powers
@@ -1,13 +1,11 @@
 #!/usr/bin/env python
 
-from __future__ import print_function
-
-from six.moves.urllib.parse import urlencode
-from six.moves.urllib.request import urlopen
+from urllib.parse import urlencode
+from urllib.request import urlopen
 from lxml import html
+
 import numpy as np
 import h5py
-
 from openmc.data import ATOMIC_SYMBOL
 
 

From e21bbcfb4b860438e16c5d57393cbdc570f9ccc5 Mon Sep 17 00:00:00 2001
From: Paul Romano <paul.k.romano@gmail.com>
Date: Wed, 21 Mar 2018 13:52:32 -0500
Subject: [PATCH 45/68] Fix bug in Doppler energy broadening for Compton
 scattering

---
 src/photon_physics.F90 | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index a3d6cc35f..aea6a6588 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -155,8 +155,8 @@ contains
       ! Sample electron shell
       rn = prn()
       c = ZERO
-      do i_shell = 1, size(el % electron_pdf) - 1
-        c = c + el % electron_pdf(i_shell + 1)
+      do i_shell = 1, size(el % electron_pdf)
+        c = c + el % electron_pdf(i_shell)
         if (rn < c) exit
       end do
 
@@ -217,6 +217,7 @@ contains
       end if
 
       ! Determine outgoing photon energy corresponding to electron momentum
+      ! (solve Eq. 39 in LA-UR-04-0487 for E')
       momentum_sq = (pz/FINE_STRUCTURE)**2
       f = ONE + alpha*(ONE - mu)
       a = momentum_sq - f*f
@@ -232,8 +233,10 @@ contains
       e_out1 = -(b + quad)/(TWO*a)
       e_out2 = -(b - quad)/(TWO*a)
 
+      ! Determine solution to quadratic equation that is positive
       if (e_out1 > ZERO) then
         if (e_out2 > ZERO) then
+          ! If both are positive, pick one at random
           if (prn() < HALF) then
             e_out = e_out1
           else
@@ -243,7 +246,12 @@ contains
           e_out = e_out1
         end if
       else
-        if (e_out2 > ZERO) e_out = e_out2
+        if (e_out2 > ZERO) then
+          e_out = e_out2
+        else
+          ! No positive solution -- resample
+          cycle
+        end if
       end if
       if (e_out < e - e_b) exit
     end do

From a0015bd74739d7306e65d08255e94fad40fedabf Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 22 Mar 2018 15:37:57 -0500
Subject: [PATCH 46/68] In the process of updating bremsstrahlung CDF and PDF

---
 openmc/data/photon.py   |   8 +--
 src/input_xml.F90       |   3 +-
 src/material_header.F90 | 142 +++++++++++++++++++++++++---------------
 src/math.F90            |   2 +-
 src/photon_header.F90   |  12 ++--
 src/photon_physics.F90  |  87 +++++++++++-------------
 6 files changed, 142 insertions(+), 112 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 8644f8e7c..5ae81f25d 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -636,15 +636,15 @@ class IncidentPhoton(EqualityMixin):
 
                 # Get the scaled cross section values for each electron energy and
                 # reduced photon energy for this Z
-                logy = np.log(np.reshape(np.fromiter(brem[p:p+n*k], float, n*k), (n, k)))
+                y = np.reshape(np.fromiter(brem[p:p+n*k], float, n*k), (n, k))
                 p += k*n
 
                 for j in range(k):
-                    # Cubic spline log-log interpolation
-                    cs = CubicSpline(logx, logy[:,j])
+                    # Cubic spline interpolation in log energy and linear DCS
+                    cs = CubicSpline(logx, y[:,j])
 
                     # Get scaled DCS values (millibarns) on new energy grid
-                    dcs[:,j] = np.exp(cs(log_energy))
+                    dcs[:,j] = cs(log_energy)
 
                 _BREMSSTRAHLUNG[i] = {'dcs': dcs}
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 973bb0e4d..4defed19a 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4375,9 +4375,10 @@ contains
         if (allocated(elements(i) % stopping_power_radiative)) &
              deallocate(elements(i) % stopping_power_radiative)
         if (allocated(elements(i) % dcs)) deallocate(elements(i) % dcs)
+        if (allocated(ttb_k_grid)) deallocate(ttb_k_grid)
       end do
 
-      ! Take logarithm of electron energies since they are log-log interpolated
+      ! Take logarithm of energies since they are log-log interpolated
       ttb_e_grid = log(ttb_e_grid)
     end if
 
diff --git a/src/material_header.F90 b/src/material_header.F90
index 70bf4bd21..7a506abf3 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -705,11 +705,12 @@ contains
 
     integer                 :: i, j
     integer                 :: i_k
-    integer                 :: n_e, n_k
-    real(8)                 :: e
+    integer                 :: n, n_e, n_k
     real(8)                 :: c
-    real(8)                 :: k, k_l, k_r, k_c
-    real(8)                 :: x_l, x_r, x_c
+    real(8)                 :: k, k_l, k_r
+    real(8)                 :: e, e_l, e_r
+    real(8)                 :: w, w_l, w_r
+    real(8)                 :: x, x_l, x_r
     real(8)                 :: awr
     real(8)                 :: density
     real(8)                 :: density_gpcc
@@ -720,7 +721,8 @@ contains
     real(8), allocatable    :: atom_fraction(:)
     real(8), allocatable    :: mass_fraction(:)
     real(8), allocatable    :: stopping_power(:)
-    real(8), allocatable    :: mfp_inv(:)
+    real(8), allocatable    :: dcs(:,:)
+    real(8), allocatable    :: f(:)
     real(8), allocatable    :: z(:)
     type(Material), pointer :: mat
     type(PhotonInteraction), pointer :: elm
@@ -732,18 +734,19 @@ contains
     ! Allocate and initialize arrays
     n_k = size(ttb_k_grid)
     n_e = size(ttb_e_grid)
+    allocate(this % pdf(n_e, n_e))
+    allocate(this % cdf(n_e, n_e))
+    allocate(this % yield(n_e))
     allocate(atom_fraction(mat % n_nuclides))
     allocate(mass_fraction(mat % n_nuclides))
     allocate(stopping_power(n_e))
-    allocate(mfp_inv(n_e))
-    allocate(this % yield(n_e))
-    allocate(this % dcs(n_k, n_e))
-    allocate(this % cdf(n_k, n_e))
+    allocate(dcs(n_k, n_e))
+    allocate(f(n_e))
     allocate(z(n_e))
-    stopping_power(:) = ZERO
-    mfp_inv(:) = ZERO
-    this % dcs(:,:) = ZERO
+    this % pdf(:,:) = ZERO
     this % cdf(:,:) = ZERO
+    stopping_power(:) = ZERO
+    dcs(:,:) = ZERO
 
     ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
     ! mass fraction of each element, and the material density in atom/b-cm and
@@ -800,64 +803,99 @@ contains
       ! TODO: for molecular DCS, atom_fraction should actually be the number of
       ! atoms in the molecule.
       ! Accumulate material DCS
-      this % dcs = this % dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
+      dcs = dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
 
       ! Accumulate material total stopping power
       stopping_power = stopping_power + mass_fraction(i) * density_gpcc * &
            (elm % stopping_power_collision + elm % stopping_power_radiative)
     end do
 
-    ! Calculate inverse bremsstrahlung mean free path
-    do i = 1, n_e
-      e = ttb_e_grid(i)
-      if (e <= energy_cutoff(PHOTON)) cycle
+    ! Loop over photon energies
+    do i = 1, n_e - 1
+      w = ttb_e_grid(i)
 
-      ! Ratio of the velocity of the charged particle to the speed of light
-      beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
+      ! Loop over incident particle energies
+      do j = i, n_e
+        e = ttb_e_grid(j)
 
-      ! Integration lower bound
-      k_c = energy_cutoff(PHOTON) / e
+        ! Reduced photon energy
+        k = w / e
 
-      ! Find the upper bounding index of the reduced photon cutoff energy
-      i_k = binary_search(ttb_k_grid, n_k, k_c) + 1
+        ! Find the lower bounding index of the reduced photon energy
+        i_k = binary_search(ttb_k_grid, n_k, k)
 
-      ! Get the interpolation bounds
-      k_l = ttb_k_grid(i_k-1)
-      k_r = ttb_k_grid(i_k)
-      x_l = this % dcs(i_k-1, i)
-      x_r = this % dcs(i_k, i)
+        ! Get the interpolation bounds
+        k_l = ttb_k_grid(i_k)
+        k_r = ttb_k_grid(i_k+1)
+        x_l = dcs(i_k, j)
+        x_r = dcs(i_k+1, j)
 
-      ! Use linear interpolation in reduced photon energy k to find value of
-      ! the DCS at the cutoff energy
-      x_c = (x_l * (k_r - k_c) + x_r * (k_c - k_l)) / (k_r - k_l)
+        ! Find the value of the DCS using linear interpolation in reduced
+        ! photon energy k
+        x = x_l + (k - k_l) * (x_r - x_l) / (k_r - k_l)
 
-      ! Calculate the CDF using the trapezoidal rule in log-log space
-      c = HALF * (log(k_r) - log(k_c)) * (x_c + x_r)
-      this % cdf(i_k,i) = c
-      do j = i_k, n_k - 1
-        c = c + HALF * (log(ttb_k_grid(j+1)) - log(ttb_k_grid(j))) * &
-             (this % dcs(j,i) + this % dcs(j+1,i))
-        this % cdf(j+1,i) = c
+        ! Ratio of the velocity of the charged particle to the speed of light
+        beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
+
+        ! Compute the integrand of the PDF
+        f(j) = (density * 1.0e-3_8 * Z_eq_sq * x) / (beta**2 * &
+             stopping_power(j) * w)
       end do
 
-      ! Calculate the inverse bremsstrahlung mean free path
-      mfp_inv(i) = c * density * Z_eq_sq / beta**2 * 1.0e-3_8
+      ! Number of points to integrate
+      n = n_e - i + 1
+
+      ! Integrate the PDF using cubic spline integration over the incident
+      ! particle energy
+      if (n > 2) then
+        call spline(ttb_e_grid(i:), f(i:), z(i:), n)
+
+        c = ZERO
+        do j = i, n_e - 1
+          c = c + spline_integrate(ttb_e_grid(i:), f(i:), z(i:), n, &
+               ttb_e_grid(j), ttb_e_grid(j+1))
+          this % pdf(i,j+1) = c
+        end do
+
+      ! Integrate the last two points using trapezoidal rule in log-log space
+      else
+        e_l = log(ttb_e_grid(i))
+        e_r = log(ttb_e_grid(i+1))
+        x_l = log(f(i))
+        x_r = log(f(i+1))
+
+        this % pdf(i,i+1) = HALF * (e_r - e_l) * (exp(e_l + x_l) + exp(e_r + x_r))
+      end if
     end do
 
-    ! Calculate photon number yield
-    mfp_inv(:) = mfp_inv(:) / stopping_power(:)
-    call spline(ttb_e_grid, mfp_inv, z, n_e)
-    do i = 1, n_e
-      this % yield(i) = spline_integrate(ttb_e_grid, mfp_inv, z, n_e, &
-           energy_cutoff(PHOTON), ttb_e_grid(i))
+    ! Loop over incident particle energies
+    do j = 2, n_e
+      ! Set last element of PDF to small non-zero value to enable log-log
+      ! interpolation
+      this % pdf(j,j) = 1.0e-9_8 * this % pdf(j-1,j)
+
+      ! Loop over photon energies
+      c = ZERO
+      do i = 1, j - 1
+        ! Integrate the CDF from the PDF using the trapezoidal rule in log-log
+        ! space
+        w_l = log(ttb_e_grid(i))
+        w_r = log(ttb_e_grid(i+1))
+        x_l = log(this % pdf(i,j))
+        x_r = log(this % pdf(i+1,j))
+
+        c = c + HALF * (w_r - w_l) * (exp(w_l + x_l) + exp(w_r + x_r))
+        this % cdf(i+1,j) = c
+      end do
+
+      ! Use logarithm of number yield since it is log-log interpolated
+      if (c > ZERO) then
+        c = log(c)
+      end if
+      this % yield(j) = c
     end do
 
-    ! Use logarithm of number yield since it is log-log interpolated
-    where (this % yield > ZERO)
-      this % yield = log(this % yield)
-    end where
-
-    deallocate(atom_fraction, mass_fraction, stopping_power, mfp_inv, z)
+    deallocate(atom_fraction, mass_fraction, stopping_power, dcs, f, z)
 
   end subroutine bremsstrahlung_init
 
diff --git a/src/math.F90 b/src/math.F90
index 5e4c8f81b..127f13458 100644
--- a/src/math.F90
+++ b/src/math.F90
@@ -925,7 +925,7 @@ contains
     integer :: i
     integer :: ia, ib
     real(8) :: h, r
-    real(8) :: a, b, c, d
+    real(8) :: b, c, d
 
     ! Find the lower bounding index in x of the lower limit of integration.
     if (xa < x(1)) then
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 15203e4ff..d6ba13abe 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -12,8 +12,8 @@ module photon_header
   use settings
 
   real(8), allocatable :: compton_profile_pz(:)
-  real(8), allocatable :: ttb_e_grid(:)  ! incident electron energy grid
-  real(8), allocatable :: ttb_k_grid(:)  ! reduced photon energy grid
+  real(8), allocatable :: ttb_e_grid(:) ! energy T of incident electron
+  real(8), allocatable :: ttb_k_grid(:) ! reduced energy W/T of emitted photon
 
   type ElectronSubshell
     integer :: index_subshell  ! index in SUBSHELLS
@@ -60,7 +60,7 @@ module photon_header
     real(8), allocatable :: electron_pdf(:)
 
     ! Stopping power data
-    real(8) :: density
+    real(8) :: I ! mean excitation energy
     real(8), allocatable :: stopping_power_collision(:)
     real(8), allocatable :: stopping_power_radiative(:)
 
@@ -75,9 +75,9 @@ module photon_header
   type Bremsstrahlung
     integer :: i_material ! Index in materials array
 
-    real(8), allocatable :: yield(:) ! Photon number yield
-    real(8), allocatable :: dcs(:,:) ! Bremsstrahlung scaled DCS
+    real(8), allocatable :: pdf(:,:) ! Bremsstrahlung energy PDF
     real(8), allocatable :: cdf(:,:) ! Bremsstrahlung energy CDF
+    real(8), allocatable :: yield(:) ! Photon number yield
   end type Bremsstrahlung
 
   type(PhotonInteraction), allocatable, target :: elements(:) ! Photon cross sections
@@ -334,7 +334,7 @@ contains
         allocate(this % stopping_power_radiative(n_e))
         call read_dataset(this % stopping_power_collision, rgroup, 's_collision')
         call read_dataset(this % stopping_power_radiative, rgroup, 's_radiative')
-        call read_attribute(this % density, rgroup, 'density')
+        call read_attribute(this % I, rgroup, 'I')
         call close_group(rgroup)
       end if
     end if
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index aea6a6588..ee377ae48 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -387,17 +387,16 @@ contains
     real(8),        intent(inout) :: E_lost
 
     integer :: i, j
-    integer :: i_e, i_k
+    integer :: i_e, i_w
     integer :: n
-    integer :: n_e, n_k
-    real(8) :: c_max
+    integer :: n_e
+    real(8) :: a
     real(8) :: f
-    real(8) :: w
-    real(8) :: r
     real(8) :: e, e_l, e_r
     real(8) :: y, y_l, y_r
-    real(8) :: k, k_l, k_r, k_c
-    real(8) :: x, x_l, x_r
+    real(8) :: w, w_l, w_r
+    real(8) :: p_l, p_r
+    real(8) :: c, c_l, c_max
     type(Bremsstrahlung), pointer :: mat
 
     if (p % E < energy_cutoff(PHOTON)) return
@@ -405,11 +404,8 @@ contains
     ! Get bremsstrahlung data for this material
     mat => ttb(p % material)
 
-    k_c = energy_cutoff(PHOTON) / p % E
-
     e = log(p % E)
     n_e = size(ttb_e_grid)
-    n_k = size(ttb_k_grid)
 
     ! Find the lower bounding index of the incident electron energy
     j = binary_search(ttb_e_grid, n_e, e)
@@ -433,50 +429,45 @@ contains
     n = int(y + prn())
 
     E_lost = ZERO
+    if (n == 0) return
+
+    ! Sample index of the tabulated PDF in the energy grid, j or j+1
+    if (prn() > f) then
+      i_e = j
+
+      ! Maximum value of the CDF
+      c_max = mat % cdf(i_e, i_e)
+    else
+      i_e = j + 1
+
+      ! Interpolate the maximum value of the CDF at the incoming particle
+      ! energy on a log-log scale
+      p_l = mat % pdf(i_e, i_e-1)
+      p_r = mat % pdf(i_e, i_e)
+      c_l = mat % cdf(i_e, i_e-1)
+write(*,*) "p_r: ", p_r, "p_l: ", p_l, "p_r/p_l: ", p_r/p_l
+write(*,*) "e_r: ", e_r, "e_l: ", e_l, "e_r/e_l: ", e_r/e_l
+      a = (log(p_r/p_l)) / (e_r - e_l) + ONE
+      c_max = c_l + (exp(e_l) * p_l)/a * (exp(a*(e - e_l)) - ONE)
+    end if
 
     ! Sample the energies of the emitted photons
     do i = 1, n
-      ! Sample index of the tabulated PDF in the energy grid, j or j+1
-      if (prn() > f) then
-        i_e = j
-      else
-        i_e = j + 1
+      ! Generate a random number r and determine the index i for which
+      ! cdf(i) <= r*cdf,max <= cdf(i+1)
+      c = prn()*c_max
+      i_w = binary_search(mat % cdf(:i_e,i_e), i_e, c)
 
-        ! TODO: interpolate maximum value of the CDF
-      end if
+      ! Sample the photon energy
+      w_l = ttb_e_grid(i_w)
+      w_r = ttb_e_grid(i_w+1)
+      p_l = mat % pdf(i_w, i_e)
+      p_r = mat % pdf(i_w+1, i_e)
+      c_l = mat % cdf(i_w, i_e)
+      a = (log(p_r/p_l)) / (w_r - w_l) + ONE
+      w = exp(w_l) * (a*(c - c_l)/(exp(w_l) * p_l) + ONE)**(ONE/a)
 
-      ! Maximum value of the CDF
-      c_max = mat % cdf(n_k, i_e)
 
-      ! Sample reduced photon energy from the tabulated PDFs
-      do
-        ! Generate a random number r and determine the index i for which
-        ! cdf(i) <= r*cdf,max <= cdf(i+1)
-        r = prn()
-        i_k = binary_search(mat % cdf(:, i_e), n_k, r*c_max)
-
-        ! Get interpolation bounds
-        k_l = ttb_k_grid(i_k)
-        k_r = ttb_k_grid(i_k+1)
-        x_l = mat % dcs(i_k, i_e)
-        x_r = mat % dcs(i_k+1, i_e)
-        if (k_l < k_c) then
-          x_l = x_l + (k_c - k_l) * (x_r - x_l) / (k_r - k_l)
-          k_l = k_c
-        end if
-
-        ! Sample the reduced photon energy k from the distribution 1/k on the
-        ! interval (k(i), k(i+1))
-        k = k_l * (k_r / k_l)**r
-
-        ! Get the interpolated DCS
-        x = x_l + (k - k_l) * (x_r - x_l) / (k_r - k_l)
-
-        ! Determine whether to deliver k
-        if (prn() * max(x_l, x_r) < x) exit
-      end do
-
-      w = k * p % E
       if (w < energy_cutoff(PHOTON)) cycle
 
       ! Create secondary photon

From 03e0d1145f06495dd8522e2fd86d1d4de3ea1009 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 29 Mar 2018 11:48:58 -0500
Subject: [PATCH 47/68] Debugging and dumping data

---
 src/material_header.F90 | 42 ++++++++++++++++++++++---
 src/photon_physics.F90  | 68 ++++++++++++++++++++++++++---------------
 2 files changed, 81 insertions(+), 29 deletions(-)

diff --git a/src/material_header.F90 b/src/material_header.F90
index 7a506abf3..c6c6bbce8 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -872,7 +872,7 @@ contains
     do j = 2, n_e
       ! Set last element of PDF to small non-zero value to enable log-log
       ! interpolation
-      this % pdf(j,j) = 1.0e-9_8 * this % pdf(j-1,j)
+      this % pdf(j,j) = 1.0e-6_8 * this % pdf(j-1,j)
 
       ! Loop over photon energies
       c = ZERO
@@ -888,13 +888,45 @@ contains
         this % cdf(i+1,j) = c
       end do
 
-      ! Use logarithm of number yield since it is log-log interpolated
-      if (c > ZERO) then
-        c = log(c)
-      end if
+      ! Set photon number yield
       this % yield(j) = c
     end do
 
+    open(unit=13, file="energies.txt", action="write", status="replace")
+    close(13)
+
+    open(unit=15, file="e_grid.txt", action="write")
+    write(15,*) ttb_e_grid
+    close(15)
+
+    open(unit=16, file="pdf.txt", action="write")
+    do i = 1, n_e
+      write(16,*) this % pdf(:,i)
+    end do
+    close(16)
+
+    open(unit=17, file="cdf.txt", action="write")
+    do i = 1, n_e
+      write(17,*) this % cdf(:,i)
+    end do
+    close(17)
+
+    open(unit=14, file="yield.txt", action="write")
+    write(14,*) this % yield
+    close(14)
+
+    ! Set small non-zero value at lowest energy
+    this % yield(1) = 1.0e-6_8 * this % yield(2)
+
+    open(unit=14, file="yield.txt", action="write")
+    write(14,*) this % yield
+    close(14)
+
+    ! Use logarithm of number yield since it is log-log interpolated
+    where (this % yield > ZERO)
+      this % yield = log(this % yield)
+    end where
+
     deallocate(atom_fraction, mass_fraction, stopping_power, dcs, f, z)
 
   end subroutine bremsstrahlung_init
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index ee377ae48..85ed977e6 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -399,7 +399,15 @@ contains
     real(8) :: c, c_l, c_max
     type(Bremsstrahlung), pointer :: mat
 
-    if (p % E < energy_cutoff(PHOTON)) return
+    real(8) :: photon_energies(100)
+
+    !p % E = 100.0e6_8
+
+    !if (p % E < energy_cutoff(PHOTON)) return
+    if (p % E < energy_cutoff(PHOTON)) then
+      write(13,*) p % E, 0
+      return
+    end if
 
     ! Get bremsstrahlung data for this material
     mat => ttb(p % material)
@@ -409,6 +417,7 @@ contains
 
     ! Find the lower bounding index of the incident electron energy
     j = binary_search(ttb_e_grid, n_e, e)
+    if (j == n_e) j = j - 1
 
     ! Get the interpolation bounds
     e_l = ttb_e_grid(j)
@@ -419,36 +428,38 @@ contains
     ! Calculate the interpolation weight w_j+1 of the bremsstrahlung energy PDF
     ! interpolated in log energy, which can be interpreted as the probability
     ! of index j+1
-    f = (e - e_l) / (e_r - e_l)
+    f = (e - e_l)/(e_r - e_l)
 
     ! Get the photon number yield for the given energy using linear
     ! interpolation on a log-log scale
-    y = exp(y_l + (y_r - y_l) * f)
+    y = exp(y_l + (y_r - y_l)*f)
 
     ! Sample number of secondary bremsstrahlung photons
     n = int(y + prn())
 
     E_lost = ZERO
-    if (n == 0) return
+    !if (n == 0) return
+    if (n == 0) then
+      write(13,*) p % E, n
+      return
+    end if
 
     ! Sample index of the tabulated PDF in the energy grid, j or j+1
-    if (prn() > f) then
-      i_e = j
-
-      ! Maximum value of the CDF
-      c_max = mat % cdf(i_e, i_e)
-    else
+    if (prn() <= f .or. j == 1) then
       i_e = j + 1
 
       ! Interpolate the maximum value of the CDF at the incoming particle
       ! energy on a log-log scale
-      p_l = mat % pdf(i_e, i_e-1)
+      p_l = mat % pdf(i_e-1, i_e)
       p_r = mat % pdf(i_e, i_e)
-      c_l = mat % cdf(i_e, i_e-1)
-write(*,*) "p_r: ", p_r, "p_l: ", p_l, "p_r/p_l: ", p_r/p_l
-write(*,*) "e_r: ", e_r, "e_l: ", e_l, "e_r/e_l: ", e_r/e_l
-      a = (log(p_r/p_l)) / (e_r - e_l) + ONE
-      c_max = c_l + (exp(e_l) * p_l)/a * (exp(a*(e - e_l)) - ONE)
+      c_l = mat % cdf(i_e-1, i_e)
+      a = log(p_r/p_l)/(e_r - e_l) + ONE
+      c_max = c_l + exp(e_l)*p_l/a*(exp(a*(e - e_l)) - ONE)
+    else
+      i_e = j
+
+      ! Maximum value of the CDF
+      c_max = mat % cdf(i_e, i_e)
     end if
 
     ! Sample the energies of the emitted photons
@@ -464,17 +475,26 @@ write(*,*) "e_r: ", e_r, "e_l: ", e_l, "e_r/e_l: ", e_r/e_l
       p_l = mat % pdf(i_w, i_e)
       p_r = mat % pdf(i_w+1, i_e)
       c_l = mat % cdf(i_w, i_e)
-      a = (log(p_r/p_l)) / (w_r - w_l) + ONE
-      w = exp(w_l) * (a*(c - c_l)/(exp(w_l) * p_l) + ONE)**(ONE/a)
+      a = log(p_r/p_l)/(w_r - w_l) + ONE
+      ! Temporary fix
+      if (i_w == i_e - 1) then
+        w = exp(w_l)
+      else
+        w = exp(w_l)*(a*(c - c_l)/(exp(w_l)*p_l) + ONE)**(ONE/a)
+      end if
 
-
-      if (w < energy_cutoff(PHOTON)) cycle
-
-      ! Create secondary photon
-      call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)
-      E_lost = E_lost + w
+      photon_energies(i) = w
+      if (w > energy_cutoff(PHOTON)) then
+        ! Create secondary photon
+        call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)
+        E_lost = E_lost + w
+      end if
     end do
 
+    open(unit=13, file="energies.txt", action="write", position="append")
+    write(13,*) p % E, n, photon_energies(:n)
+    close(13)
+
   end subroutine thick_target_bremsstrahlung
 
 end module photon_physics

From b804181e60df301e21c51c3ad9006099a781a3ef Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 26 Apr 2018 18:44:39 -0500
Subject: [PATCH 48/68] Accurately simulate pair production

---
 openmc/data/photon.py  |  59 ++++++++++++++----
 src/photon_header.F90  |  22 +++++++
 src/photon_physics.F90 | 137 +++++++++++++++++++++++++++++++++++++++++
 src/physics.F90        |  48 ++++++++-------
 4 files changed, 230 insertions(+), 36 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 5ae81f25d..d6937a599 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -106,6 +106,22 @@ _STOPPING_POWERS = {}
 # for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
 _BREMSSTRAHLUNG = {}
 
+# Reduced screening radii for Z = 1-99 from F. Salvat, J. M. Fernández-Varea,
+# and J. Sempau, "PENELOPE-2011: A Code System for Monte Carlo Simulation of
+# Electron and Photon Transport," OECD-NEA, Issy-les-Moulineaux, France (2011).
+_REDUCED_SCREENING_RADIUS = [
+    122.81, 73.167, 69.228, 67.301, 64.696, 61.228, 57.524, 54.033, 50.787,
+    47.851, 46.373, 45.401, 44.503, 43.815, 43.074, 42.321, 41.586, 40.953,
+    40.524, 40.256, 39.756, 39.144, 38.462, 37.778, 37.174, 36.663, 35.986,
+    35.317, 34.688, 34.197, 33.786, 33.422, 33.068, 32.740, 32.438, 32.143,
+    31.884, 31.622, 31.438, 31.142, 30.950, 30.758, 30.561, 30.285, 30.097,
+    29.832, 29.581, 29.411, 29.247, 29.085, 28.930, 28.721, 28.580, 28.442,
+    28.312, 28.139, 27.973, 27.819, 27.675, 27.496, 27.285, 27.093, 26.911,
+    26.705, 26.516, 26.304, 26.108, 25.929, 25.730, 25.577, 25.403, 25.245,
+    25.100, 24.941, 24.790, 24.655, 24.506, 24.391, 24.262, 24.145, 24.039,
+    23.922, 23.813, 23.712, 23.621, 23.523, 23.430, 23.331, 23.238, 23.139,
+    23.048, 22.967, 22.833, 22.694, 22.624, 22.545, 22.446, 22.358, 22.264
+]
 
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
@@ -351,19 +367,6 @@ class IncidentPhoton(EqualityMixin):
         Number of protons in the target nucleus
     atomic_relaxation : openmc.data.AtomicRelaxation or None
         Atomic relaxation data
-    compton_profiles : dict
-        Dictionary of Compton profile data with keys 'num_electrons' (number of
-        electrons in each subshell), 'binding_energy' (ionization potential of
-        each subshell), and 'J' (Hartree-Fock Compton profile as a function of
-        the projection of the electron momentum on the scattering vector,
-        :math:`p_z` for each subshell). Note that subshell occupancies may not
-        match the atomic relaxation data.
-    stopping_powers : dict
-        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
-        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
-        's_collision' (collision stopping power in eV cm:sup:`2`/g),
-        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
-        'density_effect' (density effect parameter).
     bremsstrahlung : dict
         Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
         (incident electron kinetic energy values in eV), 'photon_energy'
@@ -371,9 +374,27 @@ class IncidentPhoton(EqualityMixin):
         kinetic energy), and 'dcs' (cross sectin values in mb). The cross
         sections are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`,
         where :math:`E_k` is the energy of the emitted photon.
+    compton_profiles : dict
+        Dictionary of Compton profile data with keys 'num_electrons' (number of
+        electrons in each subshell), 'binding_energy' (ionization potential of
+        each subshell), and 'J' (Hartree-Fock Compton profile as a function of
+        the projection of the electron momentum on the scattering vector,
+        :math:`p_z` for each subshell). Note that subshell occupancies may not
+        match the atomic relaxation data.
     reactions : collections.OrderedDict
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
+    reduced_screening_radius : float
+        Reduced screening radius :math:`R m_e c/\hbar`, where R is the screening
+        radius for an atom of atomic number Z under the assumption that the
+        Coulomb field of the nucleus is exponentially screened by atomic electrons.
+        :math:`\hbar/m_e c` is the Compton wavelength of the electron.
+    stopping_powers : dict
+        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
+        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
+        's_collision' (collision stopping power in eV cm:sup:`2`/g),
+        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
+        'density_effect' (density effect parameter).
     summed_reactions : collections.OrderedDict
         Contains summed cross sections. The keys are MT values and the values
         are instances of :class:`PhotonReaction`.
@@ -418,6 +439,14 @@ class IncidentPhoton(EqualityMixin):
     def name(self):
         return ATOMIC_SYMBOL[self.atomic_number]
 
+    @property
+    def reduced_screening_radius(self):
+        if self.atomic_number < 100:
+            return _REDUCED_SCREENING_RADIUS[self.atomic_number - 1]
+        else:
+            raise IndexError('No reduced screening radius for '
+                             'Z={}.'.format(self.atomic_number))
+
     @atomic_number.setter
     def atomic_number(self, atomic_number):
         cv.check_type('atomic number', atomic_number, Integral)
@@ -755,6 +784,10 @@ class IncidentPhoton(EqualityMixin):
 
         shell_group.attrs['designators'] = np.array(designators, dtype='S')
 
+        # Write reduced screening radius
+        if Z < 100:
+            group.attrs['reduced_screening_radius'] = self.reduced_screening_radius
+
         # Write Compton profiles
         if self.compton_profiles:
             compton_group = group.create_group('compton_profiles')
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index d6ba13abe..557263bbb 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -53,6 +53,11 @@ module photon_header
                                    ! dictionary gives an index in shells(:)
     type(ElectronSubshell), allocatable :: shells(:)
 
+    ! Pair production data
+    real(8) :: reduced_screening_radius
+    real(8) :: coulomb_correction
+    real(8) :: correction_factor_coeffs(4)
+
     ! Compton profile data
     real(8), allocatable :: profile_pdf(:,:)
     real(8), allocatable :: profile_cdf(:,:)
@@ -124,6 +129,7 @@ contains
     integer          :: n_k
     integer          :: n_e
     character(3), allocatable :: designators(:)
+    real(8)          :: a
     real(8)          :: c
     real(8), allocatable :: matrix(:,:)
 
@@ -274,6 +280,22 @@ contains
     call read_dataset(this % binding_energy, rgroup, 'binding_energy')
     this % electron_pdf(:) = this % electron_pdf / sum(this % electron_pdf)
 
+    ! Get reduced screening radius
+    call read_attribute(this % reduced_screening_radius, group_id, &
+         'reduced_screening_radius')
+
+    ! Compute the high-energy Coulomb correction
+    a = this % Z / FINE_STRUCTURE
+    this % coulomb_correction = a**2*(ONE/(ONE + a**2) + 0.202059_8 &
+         - 0.03693_8*a**2 + 0.00835_8*a**4 - 0.00201_8*a**6 + 0.00049_8*a**8 &
+         - 0.00012_8*a**10 + 0.00003_8*a**12)
+
+    ! Compute the coefficients of the correction factor
+    this % correction_factor_coeffs(1) = -0.1774_8 - 12.10_8*a + 11.18_8*a**2
+    this % correction_factor_coeffs(2) = 8.523_8 + 73.26_8*a - 44.41_8*a**2
+    this % correction_factor_coeffs(3) = -13.52_8 - 121.1_8*a + 96.41_8*a**2
+    this % correction_factor_coeffs(4) = 8.946_8 + 62.05_8*a - 63.41_8*a**2
+
     ! Read Compton profiles
     dset_id = open_dataset(rgroup, 'J')
     call get_shape(dset_id, dims2)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 85ed977e6..c18119616 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -378,6 +378,143 @@ contains
 
   end subroutine atomic_relaxation
 
+!===============================================================================
+! PAIR_PRODUCTION samples the kinetic energy and direction of the electron and
+! positron created when a photon is absorbed near an atomic nucleus. The
+! simulation procedure follows the semiempirical model outlined in F. Salvat, J.
+! M. Fernández-Varea, and J. Sempau, "PENELOPE-2011: A Code System for Monte
+! Carlo Simulation of Electron and Photon Transport," OECD-NEA,
+! Issy-les-Moulineaux, France (2011).
+!===============================================================================
+
+  subroutine pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
+       uvw_positron)
+    type(PhotonInteraction), intent(in) :: elm
+    real(8), intent(in)  :: alpha
+    real(8), intent(out) :: E_electron
+    real(8), intent(out) :: E_positron
+    real(8), intent(out) :: uvw_electron(3)
+    real(8), intent(out) :: uvw_positron(3)
+
+    integer :: i
+    real(8) :: f
+    real(8) :: a
+    real(8) :: b
+    real(8) :: r
+    real(8) :: rn
+    real(8) :: beta
+    real(8) :: mu
+    real(8) :: phi
+    real(8) :: e, e_min, e_max
+    real(8) :: t1, t2, t3, t4
+    real(8) :: u1, u2
+    real(8) :: phi1, phi2
+    real(8) :: phi1_max, phi2_max
+    real(8) :: c(4)
+
+    ! Compute the minimum and maximum values of the electron reduced energy,
+    ! i.e. the fraction of the photon energy that is given to the electron
+    e_min = ONE/alpha
+    e_max = ONE - ONE/alpha
+
+    ! The reduced screening radius r is the ratio of the screening radius to
+    ! the Compton wavelength of the electron, where the screening radius is
+    ! obtained under the assumption that the Coulomb field of the nucleus is
+    ! exponentially screened by atomic electrons. This allows us to use a
+    ! simplified atomic form factor and analytical approximations of the
+    ! screening functions in the pair production DCS instead of computing the
+    ! screening functions numerically.
+    r = elm % reduced_screening_radius
+
+    ! The analytical approximation of the DCS underestimates the cross section
+    ! at low energies. The correction factor f compensates for this.
+    a = sqrt(TWO/alpha)
+    c = elm % correction_factor_coeffs
+    f = c(1)*a + c(2)*a**2 + c(3)*a**3 + c(4)*a**4
+
+    ! Calculate phi_1(1/2) and phi_2(1/2). The unnormalized PDF for the reduced
+    ! energy is given by p = 2*(1/2 - e)^2*phi_1(e) + phi_2(e), where phi_1 and
+    ! phi_2 are non-negative and maximum at e = 1/2.
+    b = TWO*r/alpha
+    t1 = TWO*log(ONE + b**2)
+    t2 = b*atan(ONE/b)
+    t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
+    t4 = FOUR*log(r) - FOUR*elm % coulomb_correction + f
+    phi1_max = 7.0_8/THREE - t1 - 6.0_8*t2 - t3 + t4
+    phi2_max = 11.0_8/6.0_8 - t1 - THREE*t2 + HALF*t3 + t4
+
+    ! To aid sampling, the unnormalized PDF can be expressed as
+    ! p = u_1*U_1(e)*pi_1(e) + u_2*U_2(e)*pi_2(e), where pi_1 and pi_2 are
+    ! normalized PDFs on the interval (e_min, e_max) from which values of e can
+    ! be sampled using the inverse transform method, and
+    ! U_1 = phi_1(e)/phi_1(1/2) and U_2 = phi_2(e)/phi_2(1/2) are valid
+    ! rejection functions. The reduced energy can now be sampled using a
+    ! combination of the composition and rejection methods.
+    u1 = TWO/THREE*(HALF - ONE/alpha)**2*phi1_max
+    u2 = phi2_max
+    do
+      rn = prn()
+
+      ! Sample the index i in (1, 2) using the point probabilities
+      ! p(1) = u_1/(u_1 + u_2) and p(2) = u_2/(u_1 + u_2)
+      if (prn() < u1/(u1 + u2)) then
+        i = 1
+
+        ! Sample e from pi_1 using the inverse transform method
+        if (rn >= HALF) then
+          e = HALF + (HALF - ONE/alpha)*(TWO*rn - ONE)**(ONE/THREE)
+        else
+          e = HALF - (HALF - ONE/alpha)*(ONE - TWO*rn)**(ONE/THREE)
+        end if
+      else
+        i = 2
+
+        ! Sample e from pi_2 using the inverse transform method
+        e = ONE/alpha + (HALF - ONE/alpha)*TWO*rn
+      end if
+
+      ! Calculate phi_i(e) and deliver e if rn <= U_i(e)
+      b = r/(TWO*alpha*e*(ONE - e))
+      t1 = TWO*log(ONE + b**2)
+      t2 = b*atan(ONE/b)
+      t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
+      if (i == 1) then
+        phi1 = 7.0_8/THREE - t1 - 6.0_8*t2 - t3 + t4
+        if (prn() <= phi1/phi1_max) exit
+      else
+        phi2 = 11.0_8/6.0_8 - t1 - THREE*t2 + HALF*t3 + t4
+        if (prn() <= phi2/phi2_max) exit
+      end if
+    end do
+
+    ! Compute the kinetic energy of the electron and the positron
+    E_electron = (alpha*e - ONE)*MASS_ELECTRON
+    E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON
+
+    ! Sample the direction of the electron. The cosine of the polar angle of
+    ! the direction relative to the incident photon is sampled from
+    ! p(mu) = C/(1 - beta*mu)^2 using the inverse transform method.
+    beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON)) &
+         / (E_electron + MASS_ELECTRON)
+    rn = TWO*prn() - ONE
+    mu = (rn + beta)/(rn*beta + ONE)
+    phi = TWO*PI*prn()
+    uvw_electron(1) = mu
+    uvw_electron(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw_electron(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+    ! Sample the direction of the positron
+    beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON)) &
+         / (E_positron + MASS_ELECTRON)
+    rn = TWO*prn() - ONE
+    mu = (rn + beta)/(rn*beta + ONE)
+    phi = TWO*PI*prn()
+    uvw_positron(1) = mu
+    uvw_positron(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw_positron(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+  end subroutine pair_production
+
 !===============================================================================
 ! THICK_TARGET_BREMSSTRAHLUNG
 !===============================================================================
diff --git a/src/physics.F90 b/src/physics.F90
index 982584844..204158f05 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -12,7 +12,7 @@ module physics
   use particle_header,        only: Particle
   use photon_header
   use photon_physics,         only: rayleigh_scatter, compton_scatter, &
-                                    atomic_relaxation, &
+                                    atomic_relaxation, pair_production, &
                                     thick_target_bremsstrahlung
   use physics_common
   use random_lcg,             only: prn, advance_prn_seed, prn_set_stream
@@ -172,10 +172,15 @@ contains
     real(8) :: alpha        ! photon energy divided by electron rest mass
     real(8) :: alpha_out    ! outgoing photon energy over electron rest mass
     real(8) :: mu           ! scattering cosine
+    real(8) :: mu_electron  ! electron scattering cosine
+    real(8) :: mu_positron  ! positron scattering cosine
     real(8) :: phi          ! azimuthal angle
-    real(8) :: E_electron   ! electron energy
     real(8) :: uvw(3)       ! new direction
     real(8) :: rel_vel      ! relative velocity of electron
+    real(8) :: E_electron   ! electron energy
+    real(8) :: E_positron   ! positron energy
+    real(8) :: uvw_electron(3) ! new electron direction
+    real(8) :: uvw_positron(3) ! new positron direction
 
     ! Kill photon if below energy cutoff -- an extra check is made here because
     ! photons with energy below the cutoff may have been produced by neutrons
@@ -273,29 +278,26 @@ contains
         end do
       end if
       prob = prob_after
+
+      ! Pair production
+      prob = prob + micro_photon_xs(i_element) % pair_production
+      if (prob > cutoff) then
+
+        call pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
+             uvw_positron)
+
+        ! Create secondary electron
+        call p % create_secondary(uvw_electron, E_electron, ELECTRON, .true.)
+
+        ! Create secondary positron
+        call p % create_secondary(uvw_positron, E_positron, POSITRON, .true.)
+
+        p % event_MT = PAIR_PROD
+        p % alive = .false.
+        p % E = ZERO
+      end if
     end associate
 
-    ! Pair production
-    prob = prob + micro_photon_xs(i_element) % pair_production
-    if (prob > cutoff) then
-      ! Sample angle isotropically
-      mu = TWO*prn() - ONE
-      phi = TWO*PI*prn()
-      uvw(1) = mu
-      uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
-      uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
-
-      ! Compute the kinetic energy of each particle
-      E_electron = HALF * (p % E - 2 * MASS_ELECTRON)
-
-      ! Create electron-positron pair traveling in opposite directions
-      call p % create_secondary( uvw, E_electron, ELECTRON, .true.)
-      call p % create_secondary(-uvw, E_electron, POSITRON, .true.)
-      p % event_MT = PAIR_PROD
-      p % alive = .false.
-      p % E = ZERO
-    end if
-
   end subroutine sample_photon_reaction
 
 !===============================================================================

From e12449754ec6428154c05e4b3de46be9d2aff487 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 26 Apr 2018 18:44:39 -0500
Subject: [PATCH 49/68] Accurately simulate pair production

---
 openmc/data/photon.py  |  59 ++++++++++++++----
 src/photon_header.F90  |  22 +++++++
 src/photon_physics.F90 | 137 +++++++++++++++++++++++++++++++++++++++++
 src/physics.F90        |  48 ++++++++-------
 4 files changed, 230 insertions(+), 36 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 8644f8e7c..c6202117c 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -106,6 +106,22 @@ _STOPPING_POWERS = {}
 # for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
 _BREMSSTRAHLUNG = {}
 
+# Reduced screening radii for Z = 1-99 from F. Salvat, J. M. Fernández-Varea,
+# and J. Sempau, "PENELOPE-2011: A Code System for Monte Carlo Simulation of
+# Electron and Photon Transport," OECD-NEA, Issy-les-Moulineaux, France (2011).
+_REDUCED_SCREENING_RADIUS = [
+    122.81, 73.167, 69.228, 67.301, 64.696, 61.228, 57.524, 54.033, 50.787,
+    47.851, 46.373, 45.401, 44.503, 43.815, 43.074, 42.321, 41.586, 40.953,
+    40.524, 40.256, 39.756, 39.144, 38.462, 37.778, 37.174, 36.663, 35.986,
+    35.317, 34.688, 34.197, 33.786, 33.422, 33.068, 32.740, 32.438, 32.143,
+    31.884, 31.622, 31.438, 31.142, 30.950, 30.758, 30.561, 30.285, 30.097,
+    29.832, 29.581, 29.411, 29.247, 29.085, 28.930, 28.721, 28.580, 28.442,
+    28.312, 28.139, 27.973, 27.819, 27.675, 27.496, 27.285, 27.093, 26.911,
+    26.705, 26.516, 26.304, 26.108, 25.929, 25.730, 25.577, 25.403, 25.245,
+    25.100, 24.941, 24.790, 24.655, 24.506, 24.391, 24.262, 24.145, 24.039,
+    23.922, 23.813, 23.712, 23.621, 23.523, 23.430, 23.331, 23.238, 23.139,
+    23.048, 22.967, 22.833, 22.694, 22.624, 22.545, 22.446, 22.358, 22.264
+]
 
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
@@ -351,19 +367,6 @@ class IncidentPhoton(EqualityMixin):
         Number of protons in the target nucleus
     atomic_relaxation : openmc.data.AtomicRelaxation or None
         Atomic relaxation data
-    compton_profiles : dict
-        Dictionary of Compton profile data with keys 'num_electrons' (number of
-        electrons in each subshell), 'binding_energy' (ionization potential of
-        each subshell), and 'J' (Hartree-Fock Compton profile as a function of
-        the projection of the electron momentum on the scattering vector,
-        :math:`p_z` for each subshell). Note that subshell occupancies may not
-        match the atomic relaxation data.
-    stopping_powers : dict
-        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
-        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
-        's_collision' (collision stopping power in eV cm:sup:`2`/g),
-        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
-        'density_effect' (density effect parameter).
     bremsstrahlung : dict
         Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
         (incident electron kinetic energy values in eV), 'photon_energy'
@@ -371,9 +374,27 @@ class IncidentPhoton(EqualityMixin):
         kinetic energy), and 'dcs' (cross sectin values in mb). The cross
         sections are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`,
         where :math:`E_k` is the energy of the emitted photon.
+    compton_profiles : dict
+        Dictionary of Compton profile data with keys 'num_electrons' (number of
+        electrons in each subshell), 'binding_energy' (ionization potential of
+        each subshell), and 'J' (Hartree-Fock Compton profile as a function of
+        the projection of the electron momentum on the scattering vector,
+        :math:`p_z` for each subshell). Note that subshell occupancies may not
+        match the atomic relaxation data.
     reactions : collections.OrderedDict
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
+    reduced_screening_radius : float
+        Reduced screening radius :math:`R m_e c/\hbar`, where R is the screening
+        radius for an atom of atomic number Z under the assumption that the
+        Coulomb field of the nucleus is exponentially screened by atomic electrons.
+        :math:`\hbar/m_e c` is the Compton wavelength of the electron.
+    stopping_powers : dict
+        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
+        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
+        's_collision' (collision stopping power in eV cm:sup:`2`/g),
+        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
+        'density_effect' (density effect parameter).
     summed_reactions : collections.OrderedDict
         Contains summed cross sections. The keys are MT values and the values
         are instances of :class:`PhotonReaction`.
@@ -418,6 +439,14 @@ class IncidentPhoton(EqualityMixin):
     def name(self):
         return ATOMIC_SYMBOL[self.atomic_number]
 
+    @property
+    def reduced_screening_radius(self):
+        if self.atomic_number < 100:
+            return _REDUCED_SCREENING_RADIUS[self.atomic_number - 1]
+        else:
+            raise IndexError('No reduced screening radius for '
+                             'Z={}.'.format(self.atomic_number))
+
     @atomic_number.setter
     def atomic_number(self, atomic_number):
         cv.check_type('atomic number', atomic_number, Integral)
@@ -755,6 +784,10 @@ class IncidentPhoton(EqualityMixin):
 
         shell_group.attrs['designators'] = np.array(designators, dtype='S')
 
+        # Write reduced screening radius
+        if Z < 100:
+            group.attrs['reduced_screening_radius'] = self.reduced_screening_radius
+
         # Write Compton profiles
         if self.compton_profiles:
             compton_group = group.create_group('compton_profiles')
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 15203e4ff..162b4d526 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -53,6 +53,11 @@ module photon_header
                                    ! dictionary gives an index in shells(:)
     type(ElectronSubshell), allocatable :: shells(:)
 
+    ! Pair production data
+    real(8) :: reduced_screening_radius
+    real(8) :: coulomb_correction
+    real(8) :: correction_factor_coeffs(4)
+
     ! Compton profile data
     real(8), allocatable :: profile_pdf(:,:)
     real(8), allocatable :: profile_cdf(:,:)
@@ -124,6 +129,7 @@ contains
     integer          :: n_k
     integer          :: n_e
     character(3), allocatable :: designators(:)
+    real(8)          :: a
     real(8)          :: c
     real(8), allocatable :: matrix(:,:)
 
@@ -274,6 +280,22 @@ contains
     call read_dataset(this % binding_energy, rgroup, 'binding_energy')
     this % electron_pdf(:) = this % electron_pdf / sum(this % electron_pdf)
 
+    ! Get reduced screening radius
+    call read_attribute(this % reduced_screening_radius, group_id, &
+         'reduced_screening_radius')
+
+    ! Compute the high-energy Coulomb correction
+    a = this % Z / FINE_STRUCTURE
+    this % coulomb_correction = a**2*(ONE/(ONE + a**2) + 0.202059_8 &
+         - 0.03693_8*a**2 + 0.00835_8*a**4 - 0.00201_8*a**6 + 0.00049_8*a**8 &
+         - 0.00012_8*a**10 + 0.00003_8*a**12)
+
+    ! Compute the coefficients of the correction factor
+    this % correction_factor_coeffs(1) = -0.1774_8 - 12.10_8*a + 11.18_8*a**2
+    this % correction_factor_coeffs(2) = 8.523_8 + 73.26_8*a - 44.41_8*a**2
+    this % correction_factor_coeffs(3) = -13.52_8 - 121.1_8*a + 96.41_8*a**2
+    this % correction_factor_coeffs(4) = 8.946_8 + 62.05_8*a - 63.41_8*a**2
+
     ! Read Compton profiles
     dset_id = open_dataset(rgroup, 'J')
     call get_shape(dset_id, dims2)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index aea6a6588..4b81e2598 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -378,6 +378,143 @@ contains
 
   end subroutine atomic_relaxation
 
+!===============================================================================
+! PAIR_PRODUCTION samples the kinetic energy and direction of the electron and
+! positron created when a photon is absorbed near an atomic nucleus. The
+! simulation procedure follows the semiempirical model outlined in F. Salvat, J.
+! M. Fernández-Varea, and J. Sempau, "PENELOPE-2011: A Code System for Monte
+! Carlo Simulation of Electron and Photon Transport," OECD-NEA,
+! Issy-les-Moulineaux, France (2011).
+!===============================================================================
+
+  subroutine pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
+       uvw_positron)
+    type(PhotonInteraction), intent(in) :: elm
+    real(8), intent(in)  :: alpha
+    real(8), intent(out) :: E_electron
+    real(8), intent(out) :: E_positron
+    real(8), intent(out) :: uvw_electron(3)
+    real(8), intent(out) :: uvw_positron(3)
+
+    integer :: i
+    real(8) :: f
+    real(8) :: a
+    real(8) :: b
+    real(8) :: r
+    real(8) :: rn
+    real(8) :: beta
+    real(8) :: mu
+    real(8) :: phi
+    real(8) :: e, e_min, e_max
+    real(8) :: t1, t2, t3, t4
+    real(8) :: u1, u2
+    real(8) :: phi1, phi2
+    real(8) :: phi1_max, phi2_max
+    real(8) :: c(4)
+
+    ! Compute the minimum and maximum values of the electron reduced energy,
+    ! i.e. the fraction of the photon energy that is given to the electron
+    e_min = ONE/alpha
+    e_max = ONE - ONE/alpha
+
+    ! The reduced screening radius r is the ratio of the screening radius to
+    ! the Compton wavelength of the electron, where the screening radius is
+    ! obtained under the assumption that the Coulomb field of the nucleus is
+    ! exponentially screened by atomic electrons. This allows us to use a
+    ! simplified atomic form factor and analytical approximations of the
+    ! screening functions in the pair production DCS instead of computing the
+    ! screening functions numerically.
+    r = elm % reduced_screening_radius
+
+    ! The analytical approximation of the DCS underestimates the cross section
+    ! at low energies. The correction factor f compensates for this.
+    a = sqrt(TWO/alpha)
+    c = elm % correction_factor_coeffs
+    f = c(1)*a + c(2)*a**2 + c(3)*a**3 + c(4)*a**4
+
+    ! Calculate phi_1(1/2) and phi_2(1/2). The unnormalized PDF for the reduced
+    ! energy is given by p = 2*(1/2 - e)^2*phi_1(e) + phi_2(e), where phi_1 and
+    ! phi_2 are non-negative and maximum at e = 1/2.
+    b = TWO*r/alpha
+    t1 = TWO*log(ONE + b**2)
+    t2 = b*atan(ONE/b)
+    t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
+    t4 = FOUR*log(r) - FOUR*elm % coulomb_correction + f
+    phi1_max = 7.0_8/THREE - t1 - 6.0_8*t2 - t3 + t4
+    phi2_max = 11.0_8/6.0_8 - t1 - THREE*t2 + HALF*t3 + t4
+
+    ! To aid sampling, the unnormalized PDF can be expressed as
+    ! p = u_1*U_1(e)*pi_1(e) + u_2*U_2(e)*pi_2(e), where pi_1 and pi_2 are
+    ! normalized PDFs on the interval (e_min, e_max) from which values of e can
+    ! be sampled using the inverse transform method, and
+    ! U_1 = phi_1(e)/phi_1(1/2) and U_2 = phi_2(e)/phi_2(1/2) are valid
+    ! rejection functions. The reduced energy can now be sampled using a
+    ! combination of the composition and rejection methods.
+    u1 = TWO/THREE*(HALF - ONE/alpha)**2*phi1_max
+    u2 = phi2_max
+    do
+      rn = prn()
+
+      ! Sample the index i in (1, 2) using the point probabilities
+      ! p(1) = u_1/(u_1 + u_2) and p(2) = u_2/(u_1 + u_2)
+      if (prn() < u1/(u1 + u2)) then
+        i = 1
+
+        ! Sample e from pi_1 using the inverse transform method
+        if (rn >= HALF) then
+          e = HALF + (HALF - ONE/alpha)*(TWO*rn - ONE)**(ONE/THREE)
+        else
+          e = HALF - (HALF - ONE/alpha)*(ONE - TWO*rn)**(ONE/THREE)
+        end if
+      else
+        i = 2
+
+        ! Sample e from pi_2 using the inverse transform method
+        e = ONE/alpha + (HALF - ONE/alpha)*TWO*rn
+      end if
+
+      ! Calculate phi_i(e) and deliver e if rn <= U_i(e)
+      b = r/(TWO*alpha*e*(ONE - e))
+      t1 = TWO*log(ONE + b**2)
+      t2 = b*atan(ONE/b)
+      t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
+      if (i == 1) then
+        phi1 = 7.0_8/THREE - t1 - 6.0_8*t2 - t3 + t4
+        if (prn() <= phi1/phi1_max) exit
+      else
+        phi2 = 11.0_8/6.0_8 - t1 - THREE*t2 + HALF*t3 + t4
+        if (prn() <= phi2/phi2_max) exit
+      end if
+    end do
+
+    ! Compute the kinetic energy of the electron and the positron
+    E_electron = (alpha*e - ONE)*MASS_ELECTRON
+    E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON
+
+    ! Sample the direction of the electron. The cosine of the polar angle of
+    ! the direction relative to the incident photon is sampled from
+    ! p(mu) = C/(1 - beta*mu)^2 using the inverse transform method.
+    beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON)) &
+         / (E_electron + MASS_ELECTRON)
+    rn = TWO*prn() - ONE
+    mu = (rn + beta)/(rn*beta + ONE)
+    phi = TWO*PI*prn()
+    uvw_electron(1) = mu
+    uvw_electron(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw_electron(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+    ! Sample the direction of the positron
+    beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON)) &
+         / (E_positron + MASS_ELECTRON)
+    rn = TWO*prn() - ONE
+    mu = (rn + beta)/(rn*beta + ONE)
+    phi = TWO*PI*prn()
+    uvw_positron(1) = mu
+    uvw_positron(2) = sqrt(ONE - mu*mu)*cos(phi)
+    uvw_positron(3) = sqrt(ONE - mu*mu)*sin(phi)
+
+  end subroutine pair_production
+
 !===============================================================================
 ! THICK_TARGET_BREMSSTRAHLUNG
 !===============================================================================
diff --git a/src/physics.F90 b/src/physics.F90
index 982584844..204158f05 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -12,7 +12,7 @@ module physics
   use particle_header,        only: Particle
   use photon_header
   use photon_physics,         only: rayleigh_scatter, compton_scatter, &
-                                    atomic_relaxation, &
+                                    atomic_relaxation, pair_production, &
                                     thick_target_bremsstrahlung
   use physics_common
   use random_lcg,             only: prn, advance_prn_seed, prn_set_stream
@@ -172,10 +172,15 @@ contains
     real(8) :: alpha        ! photon energy divided by electron rest mass
     real(8) :: alpha_out    ! outgoing photon energy over electron rest mass
     real(8) :: mu           ! scattering cosine
+    real(8) :: mu_electron  ! electron scattering cosine
+    real(8) :: mu_positron  ! positron scattering cosine
     real(8) :: phi          ! azimuthal angle
-    real(8) :: E_electron   ! electron energy
     real(8) :: uvw(3)       ! new direction
     real(8) :: rel_vel      ! relative velocity of electron
+    real(8) :: E_electron   ! electron energy
+    real(8) :: E_positron   ! positron energy
+    real(8) :: uvw_electron(3) ! new electron direction
+    real(8) :: uvw_positron(3) ! new positron direction
 
     ! Kill photon if below energy cutoff -- an extra check is made here because
     ! photons with energy below the cutoff may have been produced by neutrons
@@ -273,29 +278,26 @@ contains
         end do
       end if
       prob = prob_after
+
+      ! Pair production
+      prob = prob + micro_photon_xs(i_element) % pair_production
+      if (prob > cutoff) then
+
+        call pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
+             uvw_positron)
+
+        ! Create secondary electron
+        call p % create_secondary(uvw_electron, E_electron, ELECTRON, .true.)
+
+        ! Create secondary positron
+        call p % create_secondary(uvw_positron, E_positron, POSITRON, .true.)
+
+        p % event_MT = PAIR_PROD
+        p % alive = .false.
+        p % E = ZERO
+      end if
     end associate
 
-    ! Pair production
-    prob = prob + micro_photon_xs(i_element) % pair_production
-    if (prob > cutoff) then
-      ! Sample angle isotropically
-      mu = TWO*prn() - ONE
-      phi = TWO*PI*prn()
-      uvw(1) = mu
-      uvw(2) = sqrt(ONE - mu*mu)*cos(phi)
-      uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
-
-      ! Compute the kinetic energy of each particle
-      E_electron = HALF * (p % E - 2 * MASS_ELECTRON)
-
-      ! Create electron-positron pair traveling in opposite directions
-      call p % create_secondary( uvw, E_electron, ELECTRON, .true.)
-      call p % create_secondary(-uvw, E_electron, POSITRON, .true.)
-      p % event_MT = PAIR_PROD
-      p % alive = .false.
-      p % E = ZERO
-    end if
-
   end subroutine sample_photon_reaction
 
 !===============================================================================

From 54f51dd03320a28ab7210d183ff49790bd4b05ae Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 27 Apr 2018 14:23:33 -0500
Subject: [PATCH 50/68] Remove unnecessary lines

---
 src/material_header.F90 | 4 ----
 src/photon_header.F90   | 1 -
 src/photon_physics.F90  | 6 +++++-
 3 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/src/material_header.F90 b/src/material_header.F90
index c6c6bbce8..7fcdcd081 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -911,10 +911,6 @@ contains
     end do
     close(17)
 
-    open(unit=14, file="yield.txt", action="write")
-    write(14,*) this % yield
-    close(14)
-
     ! Set small non-zero value at lowest energy
     this % yield(1) = 1.0e-6_8 * this % yield(2)
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 557263bbb..1e56759f9 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -469,7 +469,6 @@ contains
 
     ! Clear TTB-related arrays
     if (allocated(ttb_e_grid)) deallocate(ttb_e_grid)
-    if (allocated(ttb_k_grid)) deallocate(ttb_k_grid)
     if (allocated(ttb)) deallocate(ttb)
   end subroutine free_memory_photon
 
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index c18119616..3f892b227 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -4,7 +4,7 @@ module photon_physics
   use constants
   use particle_header, only: Particle
   use photon_header,   only: PhotonInteraction, Bremsstrahlung, &
-                             compton_profile_pz, ttb_e_grid, ttb_k_grid, ttb
+                             compton_profile_pz, ttb_e_grid, ttb
   use random_lcg,      only: prn
   use settings
 
@@ -542,7 +542,9 @@ contains
 
     !if (p % E < energy_cutoff(PHOTON)) return
     if (p % E < energy_cutoff(PHOTON)) then
+      open(unit=13, file="energies.txt", action="write", position="append")
       write(13,*) p % E, 0
+      close(13)
       return
     end if
 
@@ -577,7 +579,9 @@ contains
     E_lost = ZERO
     !if (n == 0) return
     if (n == 0) then
+      open(unit=13, file="energies.txt", action="write", position="append")
       write(13,*) p % E, n
+      close(13)
       return
     end if
 

From 0c997d9492825d2b747e39d5d87b22b4bec65dd3 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 18 May 2018 10:46:37 -0500
Subject: [PATCH 51/68] Generate Compton electrons; bug fixes

---
 openmc/data/photon.py   |  2 +-
 src/api.F90             |  4 ++--
 src/cmfd_input.F90      |  2 +-
 src/input_xml.F90       | 28 ++++++++++++++++--------
 src/material_header.F90 |  2 +-
 src/nuclide_header.F90  |  8 +++----
 src/photon_header.F90   | 30 ++++++++++++++++++--------
 src/photon_physics.F90  | 42 ++++++++++++++++--------------------
 src/physics.F90         | 48 +++++++++++++++++++++++++++++++----------
 src/source_header.F90   | 13 +++++------
 10 files changed, 112 insertions(+), 67 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index d6937a599..ed12355ee 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -599,7 +599,7 @@ class IncidentPhoton(EqualityMixin):
                 for i in range(1, 101):
                     group = f['{:03}'.format(i)]
                     num_electrons = group['num_electrons'].value
-                    binding_energy = group['binding_energy'].value
+                    binding_energy = group['binding_energy'].value*EV_PER_MEV
                     J = group['J'].value
                     _COMPTON_PROFILES[i] = {'num_electrons': num_electrons,
                                             'binding_energy': binding_energy,
diff --git a/src/api.F90 b/src/api.F90
index 8f33e85e3..6acb2497c 100644
--- a/src/api.F90
+++ b/src/api.F90
@@ -118,8 +118,8 @@ contains
     create_fission_neutrons = .true.
     electron_treatment = ELECTRON_LED
     energy_cutoff(:) = [ZERO, 1000.0_8, ZERO, ZERO]
-    energy_max_neutron = INFINITY
-    energy_min_neutron = ZERO
+    energy_max(:) = [INFINITY, INFINITY]
+    energy_min(:) = [ZERO, ZERO]
     entropy_on = .false.
     gen_per_batch = 1
     index_entropy_mesh = -1
diff --git a/src/cmfd_input.F90 b/src/cmfd_input.F90
index dbfabb254..aca9194ca 100644
--- a/src/cmfd_input.F90
+++ b/src/cmfd_input.F90
@@ -116,7 +116,7 @@ contains
       end if
     else
       if(.not.allocated(cmfd % egrid)) allocate(cmfd % egrid(2))
-      cmfd % egrid = [ ZERO, energy_max_neutron ]
+      cmfd % egrid = [ ZERO, energy_max(NEUTRON) ]
       cmfd % indices(4) = 1 ! one energy group
     end if
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 4defed19a..fa077549c 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4073,8 +4073,8 @@ contains
     end do
 
     ! Get the minimum and maximum energies
-    energy_min_neutron = energy_bins(num_energy_groups + 1)
-    energy_max_neutron = energy_bins(1)
+    energy_min(NEUTRON) = energy_bins(num_energy_groups + 1)
+    energy_max(NEUTRON) = energy_bins(1)
 
     ! Get the datasets present in the library
     call get_groups(file_id, names)
@@ -4316,9 +4316,9 @@ contains
           ! Determine if minimum/maximum energy for this nuclide is greater/less
           ! than the previous
           if (size(nuclides(i_nuclide) % grid) >= 1) then
-            energy_min_neutron = max(energy_min_neutron, &
+            energy_min(NEUTRON) = max(energy_min(NEUTRON), &
                  nuclides(i_nuclide) % grid(1) % energy(1))
-            energy_max_neutron = min(energy_max_neutron, nuclides(i_nuclide) % &
+            energy_max(NEUTRON) = min(energy_max(NEUTRON), nuclides(i_nuclide) % &
                  grid(1) % energy(size(nuclides(i_nuclide) % grid(1) % energy)))
           end if
 
@@ -4345,6 +4345,16 @@ contains
               call close_group(group_id)
               call file_close(file_id)
 
+              ! Determine if minimum/maximum energy for this element is
+              ! greater/less than the previous
+              if (size(elements(i_element) % energy) >= 1) then
+                energy_min(PHOTON) = max(energy_min(PHOTON), &
+                     exp(elements(i_element) % energy(1)))
+                energy_max(PHOTON) = min(energy_max(PHOTON), &
+                     exp(elements(i_element) % energy(size(elements(i_element) &
+                     % energy))))
+              end if
+
               ! Add element to set
               call element_already_read % add(element)
             end if
@@ -4384,10 +4394,10 @@ contains
 
     ! Set up logarithmic grid for nuclides
     do i = 1, size(nuclides)
-      call nuclides(i) % init_grid(energy_min_neutron, &
-           energy_max_neutron, n_log_bins)
+      call nuclides(i) % init_grid(energy_min(NEUTRON), &
+           energy_max(NEUTRON), n_log_bins)
     end do
-    log_spacing = log(energy_max_neutron/energy_min_neutron) / n_log_bins
+    log_spacing = log(energy_max(NEUTRON)/energy_min(NEUTRON)) / n_log_bins
 
     do i = 1, size(materials)
       ! Skip materials with no S(a,b) tables
@@ -4430,9 +4440,9 @@ contains
       ! grid has not been allocated
       if (size(nuclides(i) % grid) > 0) then
         if (nuclides(i) % grid(1) % energy(size(nuclides(i) % grid(1) % energy)) &
-             == energy_max_neutron) then
+             == energy_max(NEUTRON)) then
           call write_message("Maximum neutron transport energy: " // &
-               trim(to_str(energy_max_neutron)) // " eV for " // &
+               trim(to_str(energy_max(NEUTRON))) // " eV for " // &
                trim(adjustl(nuclides(i) % name)), 7)
           exit
         end if
diff --git a/src/material_header.F90 b/src/material_header.F90
index 7fcdcd081..460103b65 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -299,7 +299,7 @@ contains
     logical :: check_sab     ! should we check for S(a,b) table?
 
     ! Find energy index on energy grid
-    i_grid = int(log(p % E/energy_min_neutron)/log_spacing)
+    i_grid = int(log(p % E/energy_min(NEUTRON))/log_spacing)
 
     ! Determine if this material has S(a,b) tables
     check_sab = (this % n_sab > 0)
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index ef1ef693c..27ad4c48d 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -208,8 +208,8 @@ module nuclide_header
 !$omp threadprivate(micro_xs, material_xs)
 
   ! Minimum/maximum energies
-  real(8) :: energy_min_neutron = ZERO
-  real(8) :: energy_max_neutron = INFINITY
+  real(8) :: energy_min(2) = [ZERO, ZERO]
+  real(8) :: energy_max(2) = [INFINITY, INFINITY]
 
 contains
 
@@ -1702,8 +1702,8 @@ contains
         if (res_scat_on) call nuclides(n) % assign_0K_elastic_scattering()
 
         ! Initialize nuclide grid
-        call nuclides(n) % init_grid(energy_min_neutron, &
-             energy_max_neutron, n_log_bins)
+        call nuclides(n) % init_grid(energy_min(NEUTRON), &
+             energy_max(NEUTRON), n_log_bins)
       else
         err = E_DATA
         call set_errmsg("Nuclide '" // trim(name_) // "' is not present &
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 1e56759f9..35b506a7f 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -253,7 +253,8 @@ contains
 
           this % shells(i) % transition_subshells(:,:) = int(matrix(1:2, :), 4)
           this % shells(i) % transition_energy(:) = matrix(3, :)
-          this % shells(i) % transition_probability(:) = matrix(4, :)
+          this % shells(i) % transition_probability(:) = matrix(4, :) &
+               / sum(matrix(4, :))
           deallocate(matrix)
         end if
         call close_dataset(dset_id)
@@ -398,14 +399,16 @@ contains
 !===============================================================================
 
   subroutine photon_calculate_xs(this, E, xs)
-    class(PhotonInteraction), intent(in)    :: this ! index into nuclides array
+    class(PhotonInteraction), intent(in)    :: this ! index into elements array
     real(8),                  intent(in)    :: E ! energy
     type(ElementMicroXS),     intent(inout) :: xs
 
-    integer :: i_grid ! index on nuclide energy grid
-    integer :: n_grid ! number of grid points
-    real(8) :: f      ! interp factor on nuclide energy grid
-    real(8) :: log_E  ! logarithm of the energy
+    integer :: i_grid  ! index on element energy grid
+    integer :: i_shell ! index in subshells
+    integer :: i_start ! threshold index
+    integer :: n_grid  ! number of grid points
+    real(8) :: f       ! interp factor on element energy grid
+    real(8) :: log_E   ! logarithm of the energy
 
     ! Perform binary search on the element energy grid in order to determine
     ! which points to interpolate between
@@ -438,9 +441,18 @@ contains
          f*(this % incoherent(i_grid+1) - this % incoherent(i_grid)))
 
     ! Calculate microscopic photoelectric cross section
-    xs % photoelectric = exp(this % photoelectric_total(&
-         i_grid) + f*(this % photoelectric_total(i_grid+1) - &
-         this % photoelectric_total(i_grid)))
+    xs % photoelectric = ZERO
+    do i_shell = 1, size(this % shells)
+      ! Check threshold of reaction
+      i_start = this % shells(i_shell) % threshold
+      if (i_grid <= i_start) cycle
+
+      ! Evaluation subshell photoionization cross section
+      xs % photoelectric = xs % photoelectric + &
+           exp(this % shells(i_shell) % cross_section(i_grid-i_start) + &
+           f*(this % shells(i_shell) % cross_section(i_grid+1-i_start) - &
+           this % shells(i_shell) % cross_section(i_grid-i_start)))
+    end do
 
     ! Calculate microscopic pair production cross section
     xs % pair_production = exp(&
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 3f892b227..88c68dd18 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -79,11 +79,12 @@ contains
 ! COMPTON_SCATTER
 !===============================================================================
 
-  subroutine compton_scatter(el, alpha, alpha_out, mu, use_doppler)
+  subroutine compton_scatter(el, alpha, alpha_out, mu, i_shell, use_doppler)
     type(PhotonInteraction), intent(in) :: el
     real(8), intent(in)  :: alpha
     real(8), intent(out) :: alpha_out
     real(8), intent(out) :: mu
+    integer, intent(out) :: i_shell
     logical, intent(in), optional :: use_doppler
 
     real(8) :: x
@@ -118,8 +119,10 @@ contains
       ! Perform rejection on form factor
       if (prn() < form_factor_x / form_factor_xmax) then
         if (use_doppler_) then
-          call compton_doppler(el, alpha, mu, e_out)
+          call compton_doppler(el, alpha, mu, e_out, i_shell)
           alpha_out = e_out/MASS_ELECTRON
+        else
+          i_shell = 0
         end if
         exit
       end if
@@ -131,13 +134,14 @@ contains
 ! COMPTON_DOPPLER
 !===============================================================================
 
-  subroutine compton_doppler(el, alpha, mu, e_out)
+  subroutine compton_doppler(el, alpha, mu, e_out, i_shell)
     type(PhotonInteraction), intent(in) :: el
     real(8), intent(in)  :: alpha
     real(8), intent(in)  :: mu
     real(8), intent(out) :: e_out
+    integer, intent(out) :: i_shell
 
-    integer :: i, i_shell
+    integer :: i
     integer :: n
     real(8) :: rn, m
     real(8) :: c, c_l, c_max
@@ -335,9 +339,9 @@ contains
     ! Sample transition
     rn = prn()
     c = ZERO
-    do i_transition = 1, elm % shells(i_shell) % n_transitions - 1
+    do i_transition = 1, elm % shells(i_shell) % n_transitions
       c = c + elm % shells(i_shell) % &
-           transition_probability(i_transition + 1)
+           transition_probability(i_transition)
       if (rn < c) exit
     end do
 
@@ -387,14 +391,14 @@ contains
 ! Issy-les-Moulineaux, France (2011).
 !===============================================================================
 
-  subroutine pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
-       uvw_positron)
+  subroutine pair_production(elm, alpha, E_electron, E_positron, mu_electron, &
+       mu_positron)
     type(PhotonInteraction), intent(in) :: elm
     real(8), intent(in)  :: alpha
     real(8), intent(out) :: E_electron
     real(8), intent(out) :: E_positron
-    real(8), intent(out) :: uvw_electron(3)
-    real(8), intent(out) :: uvw_positron(3)
+    real(8), intent(out) :: mu_electron
+    real(8), intent(out) :: mu_positron
 
     integer :: i
     real(8) :: f
@@ -491,27 +495,19 @@ contains
     E_electron = (alpha*e - ONE)*MASS_ELECTRON
     E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON
 
-    ! Sample the direction of the electron. The cosine of the polar angle of
-    ! the direction relative to the incident photon is sampled from
+    ! Sample the scattering angle of the electron. The cosine of the polar
+    ! angle of the direction relative to the incident photon is sampled from
     ! p(mu) = C/(1 - beta*mu)^2 using the inverse transform method.
     beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON)) &
          / (E_electron + MASS_ELECTRON)
     rn = TWO*prn() - ONE
-    mu = (rn + beta)/(rn*beta + ONE)
-    phi = TWO*PI*prn()
-    uvw_electron(1) = mu
-    uvw_electron(2) = sqrt(ONE - mu*mu)*cos(phi)
-    uvw_electron(3) = sqrt(ONE - mu*mu)*sin(phi)
+    mu_electron = (rn + beta)/(rn*beta + ONE)
 
-    ! Sample the direction of the positron
+    ! Sample the scattering angle of the positron
     beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON)) &
          / (E_positron + MASS_ELECTRON)
     rn = TWO*prn() - ONE
-    mu = (rn + beta)/(rn*beta + ONE)
-    phi = TWO*PI*prn()
-    uvw_positron(1) = mu
-    uvw_positron(2) = sqrt(ONE - mu*mu)*cos(phi)
-    uvw_positron(3) = sqrt(ONE - mu*mu)*sin(phi)
+    mu_positron = (rn + beta)/(rn*beta + ONE)
 
   end subroutine pair_production
 
diff --git a/src/physics.F90 b/src/physics.F90
index 204158f05..624c8ed9b 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -177,10 +177,9 @@ contains
     real(8) :: phi          ! azimuthal angle
     real(8) :: uvw(3)       ! new direction
     real(8) :: rel_vel      ! relative velocity of electron
+    real(8) :: e_b          ! binding energy of electron
     real(8) :: E_electron   ! electron energy
     real(8) :: E_positron   ! positron energy
-    real(8) :: uvw_electron(3) ! new electron direction
-    real(8) :: uvw_positron(3) ! new positron direction
 
     ! Kill photon if below energy cutoff -- an extra check is made here because
     ! photons with energy below the cutoff may have been produced by neutrons
@@ -216,9 +215,34 @@ contains
       ! Incoherent (Compton) scattering
       prob = prob + micro_photon_xs(i_element) % incoherent
       if (prob > cutoff) then
-        call compton_scatter(elm, alpha, alpha_out, mu, .true.)
+        call compton_scatter(elm, alpha, alpha_out, mu, i_shell, .true.)
+
+        ! Determine binding energy of shell. The binding energy is zero if
+        ! doppler broadening is not used.
+        if (i_shell == 0) then
+          e_b = ZERO
+        else
+          e_b = elm % binding_energy(i_shell)
+        end if
+
+        ! Create Compton electron
+        E_electron = (alpha - alpha_out)*MASS_ELECTRON - e_b
+        mu_electron = (alpha - alpha_out*mu) &
+             / sqrt(alpha**2 + alpha_out**2 - TWO*alpha*alpha_out*mu)
+        phi = TWO*PI*prn()
+        uvw = rotate_angle(p % coord(1) % uvw, mu_electron, phi)
+        call p % create_secondary(uvw, E_electron, ELECTRON, .true.)
+
+        ! 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) then
+          call atomic_relaxation(p, elm, i_shell)
+        end if
+
+        phi = phi + PI
         p % E = alpha_out*MASS_ELECTRON
-        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu, phi)
         p % event_MT = INCOHERENT
         return
       end if
@@ -282,20 +306,22 @@ contains
       ! Pair production
       prob = prob + micro_photon_xs(i_element) % pair_production
       if (prob > cutoff) then
-
-        call pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
-             uvw_positron)
+        call pair_production(elm, alpha, E_electron, E_positron, mu_electron, &
+             mu_positron)
 
         ! Create secondary electron
-        call p % create_secondary(uvw_electron, E_electron, ELECTRON, .true.)
+        uvw = rotate_angle(p % coord(1) % uvw, mu_electron)
+        call p % create_secondary(uvw, E_electron, ELECTRON, .true.)
 
         ! Create secondary positron
-        call p % create_secondary(uvw_positron, E_positron, POSITRON, .true.)
+        uvw = rotate_angle(p % coord(1) % uvw, mu_positron)
+        call p % create_secondary(uvw, E_positron, POSITRON, .true.)
 
         p % event_MT = PAIR_PROD
         p % alive = .false.
         p % E = ZERO
       end if
+
     end associate
 
   end subroutine sample_photon_reaction
@@ -1578,7 +1604,7 @@ contains
         call rxn % products(1 + group) % sample(E_in, site % E, mu)
 
         ! resample if energy is greater than maximum neutron energy
-        if (site % E < energy_max_neutron) exit
+        if (site % E < energy_max(NEUTRON)) exit
 
         ! check for large number of resamples
         n_sample = n_sample + 1
@@ -1602,7 +1628,7 @@ contains
         call rxn % products(1) % sample(E_in, site % E, mu)
 
         ! resample if energy is greater than maximum neutron energy
-        if (site % E < energy_max_neutron) exit
+        if (site % E < energy_max(NEUTRON)) exit
 
         ! check for large number of resamples
         n_sample = n_sample + 1
diff --git a/src/source_header.F90 b/src/source_header.F90
index 1c739d1d5..3cac26aa7 100644
--- a/src/source_header.F90
+++ b/src/source_header.F90
@@ -9,7 +9,7 @@ module source_header
   use error
   use geometry, only: find_cell
   use material_header, only: materials
-  use nuclide_header, only: energy_min_neutron, energy_max_neutron
+  use nuclide_header, only: energy_min, energy_max
   use particle_header, only: Particle
   use settings, only: photon_transport
   use string, only: to_lower
@@ -295,13 +295,13 @@ contains
     ! Sample angle
     site % uvw(:) = this % angle % sample()
 
-    ! Check for monoenergetic source above maximum neutron energy
+    ! Check for monoenergetic source above maximum particle energy
     select type (energy => this % energy)
     type is (Discrete)
-      if (any(energy % x > energy_max_neutron)) then
+      if (any(energy % x > energy_max(this % particle))) then
         call fatal_error("Source energy above range of energies of at least &
              &one cross section table")
-      else if (any(energy % x < energy_min_neutron)) then
+      else if (any(energy % x < energy_min(this % particle))) then
         call fatal_error("Source energy below range of energies of at least &
              &one cross section table")
       end if
@@ -311,8 +311,9 @@ contains
       ! Sample energy spectrum
       site % E = this % energy % sample()
 
-      ! Resample if energy falls outside minimum or maximum neutron energy
-      if (site % E < energy_max_neutron .and. site % E > energy_min_neutron) exit
+      ! Resample if energy falls outside minimum or maximum particle energy
+      if (site % E < energy_max(this % particle) .and. &
+           site % E > energy_min(this % particle)) exit
     end do
 
     ! Set delayed group

From 5a923bf60c969df5cd4c78801ee2fa808c996703 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 18 May 2018 10:46:37 -0500
Subject: [PATCH 52/68] Generate Compton electrons; bug fixes

---
 openmc/data/photon.py   |  2 +-
 src/api.F90             |  4 ++--
 src/cmfd_input.F90      |  2 +-
 src/input_xml.F90       | 28 ++++++++++++++++--------
 src/material_header.F90 |  2 +-
 src/nuclide_header.F90  |  8 +++----
 src/photon_header.F90   | 30 ++++++++++++++++++--------
 src/photon_physics.F90  | 42 ++++++++++++++++--------------------
 src/physics.F90         | 48 +++++++++++++++++++++++++++++++----------
 src/source_header.F90   | 13 +++++------
 10 files changed, 112 insertions(+), 67 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index c6202117c..4a7584924 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -599,7 +599,7 @@ class IncidentPhoton(EqualityMixin):
                 for i in range(1, 101):
                     group = f['{:03}'.format(i)]
                     num_electrons = group['num_electrons'].value
-                    binding_energy = group['binding_energy'].value
+                    binding_energy = group['binding_energy'].value*EV_PER_MEV
                     J = group['J'].value
                     _COMPTON_PROFILES[i] = {'num_electrons': num_electrons,
                                             'binding_energy': binding_energy,
diff --git a/src/api.F90 b/src/api.F90
index 8f33e85e3..6acb2497c 100644
--- a/src/api.F90
+++ b/src/api.F90
@@ -118,8 +118,8 @@ contains
     create_fission_neutrons = .true.
     electron_treatment = ELECTRON_LED
     energy_cutoff(:) = [ZERO, 1000.0_8, ZERO, ZERO]
-    energy_max_neutron = INFINITY
-    energy_min_neutron = ZERO
+    energy_max(:) = [INFINITY, INFINITY]
+    energy_min(:) = [ZERO, ZERO]
     entropy_on = .false.
     gen_per_batch = 1
     index_entropy_mesh = -1
diff --git a/src/cmfd_input.F90 b/src/cmfd_input.F90
index dbfabb254..aca9194ca 100644
--- a/src/cmfd_input.F90
+++ b/src/cmfd_input.F90
@@ -116,7 +116,7 @@ contains
       end if
     else
       if(.not.allocated(cmfd % egrid)) allocate(cmfd % egrid(2))
-      cmfd % egrid = [ ZERO, energy_max_neutron ]
+      cmfd % egrid = [ ZERO, energy_max(NEUTRON) ]
       cmfd % indices(4) = 1 ! one energy group
     end if
 
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 973bb0e4d..ad3efb305 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4073,8 +4073,8 @@ contains
     end do
 
     ! Get the minimum and maximum energies
-    energy_min_neutron = energy_bins(num_energy_groups + 1)
-    energy_max_neutron = energy_bins(1)
+    energy_min(NEUTRON) = energy_bins(num_energy_groups + 1)
+    energy_max(NEUTRON) = energy_bins(1)
 
     ! Get the datasets present in the library
     call get_groups(file_id, names)
@@ -4316,9 +4316,9 @@ contains
           ! Determine if minimum/maximum energy for this nuclide is greater/less
           ! than the previous
           if (size(nuclides(i_nuclide) % grid) >= 1) then
-            energy_min_neutron = max(energy_min_neutron, &
+            energy_min(NEUTRON) = max(energy_min(NEUTRON), &
                  nuclides(i_nuclide) % grid(1) % energy(1))
-            energy_max_neutron = min(energy_max_neutron, nuclides(i_nuclide) % &
+            energy_max(NEUTRON) = min(energy_max(NEUTRON), nuclides(i_nuclide) % &
                  grid(1) % energy(size(nuclides(i_nuclide) % grid(1) % energy)))
           end if
 
@@ -4345,6 +4345,16 @@ contains
               call close_group(group_id)
               call file_close(file_id)
 
+              ! Determine if minimum/maximum energy for this element is
+              ! greater/less than the previous
+              if (size(elements(i_element) % energy) >= 1) then
+                energy_min(PHOTON) = max(energy_min(PHOTON), &
+                     exp(elements(i_element) % energy(1)))
+                energy_max(PHOTON) = min(energy_max(PHOTON), &
+                     exp(elements(i_element) % energy(size(elements(i_element) &
+                     % energy))))
+              end if
+
               ! Add element to set
               call element_already_read % add(element)
             end if
@@ -4383,10 +4393,10 @@ contains
 
     ! Set up logarithmic grid for nuclides
     do i = 1, size(nuclides)
-      call nuclides(i) % init_grid(energy_min_neutron, &
-           energy_max_neutron, n_log_bins)
+      call nuclides(i) % init_grid(energy_min(NEUTRON), &
+           energy_max(NEUTRON), n_log_bins)
     end do
-    log_spacing = log(energy_max_neutron/energy_min_neutron) / n_log_bins
+    log_spacing = log(energy_max(NEUTRON)/energy_min(NEUTRON)) / n_log_bins
 
     do i = 1, size(materials)
       ! Skip materials with no S(a,b) tables
@@ -4429,9 +4439,9 @@ contains
       ! grid has not been allocated
       if (size(nuclides(i) % grid) > 0) then
         if (nuclides(i) % grid(1) % energy(size(nuclides(i) % grid(1) % energy)) &
-             == energy_max_neutron) then
+             == energy_max(NEUTRON)) then
           call write_message("Maximum neutron transport energy: " // &
-               trim(to_str(energy_max_neutron)) // " eV for " // &
+               trim(to_str(energy_max(NEUTRON))) // " eV for " // &
                trim(adjustl(nuclides(i) % name)), 7)
           exit
         end if
diff --git a/src/material_header.F90 b/src/material_header.F90
index 70bf4bd21..bf49f8152 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -299,7 +299,7 @@ contains
     logical :: check_sab     ! should we check for S(a,b) table?
 
     ! Find energy index on energy grid
-    i_grid = int(log(p % E/energy_min_neutron)/log_spacing)
+    i_grid = int(log(p % E/energy_min(NEUTRON))/log_spacing)
 
     ! Determine if this material has S(a,b) tables
     check_sab = (this % n_sab > 0)
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index ef1ef693c..27ad4c48d 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -208,8 +208,8 @@ module nuclide_header
 !$omp threadprivate(micro_xs, material_xs)
 
   ! Minimum/maximum energies
-  real(8) :: energy_min_neutron = ZERO
-  real(8) :: energy_max_neutron = INFINITY
+  real(8) :: energy_min(2) = [ZERO, ZERO]
+  real(8) :: energy_max(2) = [INFINITY, INFINITY]
 
 contains
 
@@ -1702,8 +1702,8 @@ contains
         if (res_scat_on) call nuclides(n) % assign_0K_elastic_scattering()
 
         ! Initialize nuclide grid
-        call nuclides(n) % init_grid(energy_min_neutron, &
-             energy_max_neutron, n_log_bins)
+        call nuclides(n) % init_grid(energy_min(NEUTRON), &
+             energy_max(NEUTRON), n_log_bins)
       else
         err = E_DATA
         call set_errmsg("Nuclide '" // trim(name_) // "' is not present &
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 162b4d526..1af03c6b6 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -253,7 +253,8 @@ contains
 
           this % shells(i) % transition_subshells(:,:) = int(matrix(1:2, :), 4)
           this % shells(i) % transition_energy(:) = matrix(3, :)
-          this % shells(i) % transition_probability(:) = matrix(4, :)
+          this % shells(i) % transition_probability(:) = matrix(4, :) &
+               / sum(matrix(4, :))
           deallocate(matrix)
         end if
         call close_dataset(dset_id)
@@ -398,14 +399,16 @@ contains
 !===============================================================================
 
   subroutine photon_calculate_xs(this, E, xs)
-    class(PhotonInteraction), intent(in)    :: this ! index into nuclides array
+    class(PhotonInteraction), intent(in)    :: this ! index into elements array
     real(8),                  intent(in)    :: E ! energy
     type(ElementMicroXS),     intent(inout) :: xs
 
-    integer :: i_grid ! index on nuclide energy grid
-    integer :: n_grid ! number of grid points
-    real(8) :: f      ! interp factor on nuclide energy grid
-    real(8) :: log_E  ! logarithm of the energy
+    integer :: i_grid  ! index on element energy grid
+    integer :: i_shell ! index in subshells
+    integer :: i_start ! threshold index
+    integer :: n_grid  ! number of grid points
+    real(8) :: f       ! interp factor on element energy grid
+    real(8) :: log_E   ! logarithm of the energy
 
     ! Perform binary search on the element energy grid in order to determine
     ! which points to interpolate between
@@ -438,9 +441,18 @@ contains
          f*(this % incoherent(i_grid+1) - this % incoherent(i_grid)))
 
     ! Calculate microscopic photoelectric cross section
-    xs % photoelectric = exp(this % photoelectric_total(&
-         i_grid) + f*(this % photoelectric_total(i_grid+1) - &
-         this % photoelectric_total(i_grid)))
+    xs % photoelectric = ZERO
+    do i_shell = 1, size(this % shells)
+      ! Check threshold of reaction
+      i_start = this % shells(i_shell) % threshold
+      if (i_grid <= i_start) cycle
+
+      ! Evaluation subshell photoionization cross section
+      xs % photoelectric = xs % photoelectric + &
+           exp(this % shells(i_shell) % cross_section(i_grid-i_start) + &
+           f*(this % shells(i_shell) % cross_section(i_grid+1-i_start) - &
+           this % shells(i_shell) % cross_section(i_grid-i_start)))
+    end do
 
     ! Calculate microscopic pair production cross section
     xs % pair_production = exp(&
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 4b81e2598..60d1c09b4 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -79,11 +79,12 @@ contains
 ! COMPTON_SCATTER
 !===============================================================================
 
-  subroutine compton_scatter(el, alpha, alpha_out, mu, use_doppler)
+  subroutine compton_scatter(el, alpha, alpha_out, mu, i_shell, use_doppler)
     type(PhotonInteraction), intent(in) :: el
     real(8), intent(in)  :: alpha
     real(8), intent(out) :: alpha_out
     real(8), intent(out) :: mu
+    integer, intent(out) :: i_shell
     logical, intent(in), optional :: use_doppler
 
     real(8) :: x
@@ -118,8 +119,10 @@ contains
       ! Perform rejection on form factor
       if (prn() < form_factor_x / form_factor_xmax) then
         if (use_doppler_) then
-          call compton_doppler(el, alpha, mu, e_out)
+          call compton_doppler(el, alpha, mu, e_out, i_shell)
           alpha_out = e_out/MASS_ELECTRON
+        else
+          i_shell = 0
         end if
         exit
       end if
@@ -131,13 +134,14 @@ contains
 ! COMPTON_DOPPLER
 !===============================================================================
 
-  subroutine compton_doppler(el, alpha, mu, e_out)
+  subroutine compton_doppler(el, alpha, mu, e_out, i_shell)
     type(PhotonInteraction), intent(in) :: el
     real(8), intent(in)  :: alpha
     real(8), intent(in)  :: mu
     real(8), intent(out) :: e_out
+    integer, intent(out) :: i_shell
 
-    integer :: i, i_shell
+    integer :: i
     integer :: n
     real(8) :: rn, m
     real(8) :: c, c_l, c_max
@@ -335,9 +339,9 @@ contains
     ! Sample transition
     rn = prn()
     c = ZERO
-    do i_transition = 1, elm % shells(i_shell) % n_transitions - 1
+    do i_transition = 1, elm % shells(i_shell) % n_transitions
       c = c + elm % shells(i_shell) % &
-           transition_probability(i_transition + 1)
+           transition_probability(i_transition)
       if (rn < c) exit
     end do
 
@@ -387,14 +391,14 @@ contains
 ! Issy-les-Moulineaux, France (2011).
 !===============================================================================
 
-  subroutine pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
-       uvw_positron)
+  subroutine pair_production(elm, alpha, E_electron, E_positron, mu_electron, &
+       mu_positron)
     type(PhotonInteraction), intent(in) :: elm
     real(8), intent(in)  :: alpha
     real(8), intent(out) :: E_electron
     real(8), intent(out) :: E_positron
-    real(8), intent(out) :: uvw_electron(3)
-    real(8), intent(out) :: uvw_positron(3)
+    real(8), intent(out) :: mu_electron
+    real(8), intent(out) :: mu_positron
 
     integer :: i
     real(8) :: f
@@ -491,27 +495,19 @@ contains
     E_electron = (alpha*e - ONE)*MASS_ELECTRON
     E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON
 
-    ! Sample the direction of the electron. The cosine of the polar angle of
-    ! the direction relative to the incident photon is sampled from
+    ! Sample the scattering angle of the electron. The cosine of the polar
+    ! angle of the direction relative to the incident photon is sampled from
     ! p(mu) = C/(1 - beta*mu)^2 using the inverse transform method.
     beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON)) &
          / (E_electron + MASS_ELECTRON)
     rn = TWO*prn() - ONE
-    mu = (rn + beta)/(rn*beta + ONE)
-    phi = TWO*PI*prn()
-    uvw_electron(1) = mu
-    uvw_electron(2) = sqrt(ONE - mu*mu)*cos(phi)
-    uvw_electron(3) = sqrt(ONE - mu*mu)*sin(phi)
+    mu_electron = (rn + beta)/(rn*beta + ONE)
 
-    ! Sample the direction of the positron
+    ! Sample the scattering angle of the positron
     beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON)) &
          / (E_positron + MASS_ELECTRON)
     rn = TWO*prn() - ONE
-    mu = (rn + beta)/(rn*beta + ONE)
-    phi = TWO*PI*prn()
-    uvw_positron(1) = mu
-    uvw_positron(2) = sqrt(ONE - mu*mu)*cos(phi)
-    uvw_positron(3) = sqrt(ONE - mu*mu)*sin(phi)
+    mu_positron = (rn + beta)/(rn*beta + ONE)
 
   end subroutine pair_production
 
diff --git a/src/physics.F90 b/src/physics.F90
index 204158f05..624c8ed9b 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -177,10 +177,9 @@ contains
     real(8) :: phi          ! azimuthal angle
     real(8) :: uvw(3)       ! new direction
     real(8) :: rel_vel      ! relative velocity of electron
+    real(8) :: e_b          ! binding energy of electron
     real(8) :: E_electron   ! electron energy
     real(8) :: E_positron   ! positron energy
-    real(8) :: uvw_electron(3) ! new electron direction
-    real(8) :: uvw_positron(3) ! new positron direction
 
     ! Kill photon if below energy cutoff -- an extra check is made here because
     ! photons with energy below the cutoff may have been produced by neutrons
@@ -216,9 +215,34 @@ contains
       ! Incoherent (Compton) scattering
       prob = prob + micro_photon_xs(i_element) % incoherent
       if (prob > cutoff) then
-        call compton_scatter(elm, alpha, alpha_out, mu, .true.)
+        call compton_scatter(elm, alpha, alpha_out, mu, i_shell, .true.)
+
+        ! Determine binding energy of shell. The binding energy is zero if
+        ! doppler broadening is not used.
+        if (i_shell == 0) then
+          e_b = ZERO
+        else
+          e_b = elm % binding_energy(i_shell)
+        end if
+
+        ! Create Compton electron
+        E_electron = (alpha - alpha_out)*MASS_ELECTRON - e_b
+        mu_electron = (alpha - alpha_out*mu) &
+             / sqrt(alpha**2 + alpha_out**2 - TWO*alpha*alpha_out*mu)
+        phi = TWO*PI*prn()
+        uvw = rotate_angle(p % coord(1) % uvw, mu_electron, phi)
+        call p % create_secondary(uvw, E_electron, ELECTRON, .true.)
+
+        ! 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) then
+          call atomic_relaxation(p, elm, i_shell)
+        end if
+
+        phi = phi + PI
         p % E = alpha_out*MASS_ELECTRON
-        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu)
+        p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu, phi)
         p % event_MT = INCOHERENT
         return
       end if
@@ -282,20 +306,22 @@ contains
       ! Pair production
       prob = prob + micro_photon_xs(i_element) % pair_production
       if (prob > cutoff) then
-
-        call pair_production(elm, alpha, E_electron, E_positron, uvw_electron, &
-             uvw_positron)
+        call pair_production(elm, alpha, E_electron, E_positron, mu_electron, &
+             mu_positron)
 
         ! Create secondary electron
-        call p % create_secondary(uvw_electron, E_electron, ELECTRON, .true.)
+        uvw = rotate_angle(p % coord(1) % uvw, mu_electron)
+        call p % create_secondary(uvw, E_electron, ELECTRON, .true.)
 
         ! Create secondary positron
-        call p % create_secondary(uvw_positron, E_positron, POSITRON, .true.)
+        uvw = rotate_angle(p % coord(1) % uvw, mu_positron)
+        call p % create_secondary(uvw, E_positron, POSITRON, .true.)
 
         p % event_MT = PAIR_PROD
         p % alive = .false.
         p % E = ZERO
       end if
+
     end associate
 
   end subroutine sample_photon_reaction
@@ -1578,7 +1604,7 @@ contains
         call rxn % products(1 + group) % sample(E_in, site % E, mu)
 
         ! resample if energy is greater than maximum neutron energy
-        if (site % E < energy_max_neutron) exit
+        if (site % E < energy_max(NEUTRON)) exit
 
         ! check for large number of resamples
         n_sample = n_sample + 1
@@ -1602,7 +1628,7 @@ contains
         call rxn % products(1) % sample(E_in, site % E, mu)
 
         ! resample if energy is greater than maximum neutron energy
-        if (site % E < energy_max_neutron) exit
+        if (site % E < energy_max(NEUTRON)) exit
 
         ! check for large number of resamples
         n_sample = n_sample + 1
diff --git a/src/source_header.F90 b/src/source_header.F90
index 1c739d1d5..3cac26aa7 100644
--- a/src/source_header.F90
+++ b/src/source_header.F90
@@ -9,7 +9,7 @@ module source_header
   use error
   use geometry, only: find_cell
   use material_header, only: materials
-  use nuclide_header, only: energy_min_neutron, energy_max_neutron
+  use nuclide_header, only: energy_min, energy_max
   use particle_header, only: Particle
   use settings, only: photon_transport
   use string, only: to_lower
@@ -295,13 +295,13 @@ contains
     ! Sample angle
     site % uvw(:) = this % angle % sample()
 
-    ! Check for monoenergetic source above maximum neutron energy
+    ! Check for monoenergetic source above maximum particle energy
     select type (energy => this % energy)
     type is (Discrete)
-      if (any(energy % x > energy_max_neutron)) then
+      if (any(energy % x > energy_max(this % particle))) then
         call fatal_error("Source energy above range of energies of at least &
              &one cross section table")
-      else if (any(energy % x < energy_min_neutron)) then
+      else if (any(energy % x < energy_min(this % particle))) then
         call fatal_error("Source energy below range of energies of at least &
              &one cross section table")
       end if
@@ -311,8 +311,9 @@ contains
       ! Sample energy spectrum
       site % E = this % energy % sample()
 
-      ! Resample if energy falls outside minimum or maximum neutron energy
-      if (site % E < energy_max_neutron .and. site % E > energy_min_neutron) exit
+      ! Resample if energy falls outside minimum or maximum particle energy
+      if (site % E < energy_max(this % particle) .and. &
+           site % E > energy_min(this % particle)) exit
     end do
 
     ! Set delayed group

From d4237668d20b88e9cc213cfa14844cd9f1f7246f Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 31 May 2018 20:52:54 -0500
Subject: [PATCH 53/68] Allow TTB implementation to handle any photon cutoff
 energy

---
 src/input_xml.F90       |  7 ++++++
 src/material_header.F90 |  2 +-
 src/photon_header.F90   | 51 +++++++++++++++++++++++++++++++++++++----
 src/photon_physics.F90  | 34 +++++++++++++--------------
 4 files changed, 72 insertions(+), 22 deletions(-)

diff --git a/src/input_xml.F90 b/src/input_xml.F90
index fa077549c..4d29cdc81 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4388,6 +4388,13 @@ contains
         if (allocated(ttb_k_grid)) deallocate(ttb_k_grid)
       end do
 
+      ! Determine if minimum/maximum energy for bremsstrahlung is greater/less
+      ! than the current minimum/maximum
+      if (size(ttb_e_grid) >= 1) then
+        energy_min(PHOTON) = max(energy_min(PHOTON), ttb_e_grid(1))
+        energy_max(PHOTON) = min(energy_max(PHOTON), ttb_e_grid(size(ttb_e_grid)))
+      end if
+
       ! Take logarithm of energies since they are log-log interpolated
       ttb_e_grid = log(ttb_e_grid)
     end if
diff --git a/src/material_header.F90 b/src/material_header.F90
index 460103b65..6cdff7397 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -872,7 +872,7 @@ contains
     do j = 2, n_e
       ! Set last element of PDF to small non-zero value to enable log-log
       ! interpolation
-      this % pdf(j,j) = 1.0e-6_8 * this % pdf(j-1,j)
+      this % pdf(j,j) = exp(-500.0_8)
 
       ! Loop over photon energies
       c = ZERO
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index 35b506a7f..bb48c7f40 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -131,7 +131,11 @@ contains
     character(3), allocatable :: designators(:)
     real(8)          :: a
     real(8)          :: c
+    real(8)          :: f
+    real(8)          :: y
+    real(8), allocatable :: electron_energy(:)
     real(8), allocatable :: matrix(:,:)
+    real(8), allocatable :: dcs(:,:)
 
     ! Get name of nuclide from group
     name_len = len(this % name)
@@ -340,10 +344,8 @@ contains
       call close_dataset(dset_id)
 
       ! Get energy grids used for bremsstrahlung DCS and for stopping powers
-      if (.not. allocated(ttb_e_grid)) then
-        allocate(ttb_e_grid(n_e))
-        call read_dataset(ttb_e_grid, rgroup, 'electron_energy')
-      end if
+      allocate(electron_energy(n_e))
+      call read_dataset(electron_energy, rgroup, 'electron_energy')
       if (.not. allocated(ttb_k_grid)) then
         allocate(ttb_k_grid(n_k))
         call read_dataset(ttb_k_grid, rgroup, 'photon_energy')
@@ -360,6 +362,47 @@ contains
         call read_attribute(this % I, rgroup, 'I')
         call close_group(rgroup)
       end if
+
+      ! Truncate the bremsstrahlung data at the cutoff energy
+      if (energy_cutoff(PHOTON) > electron_energy(1)) then
+        i_grid = binary_search(electron_energy, n_e, energy_cutoff(PHOTON))
+
+        ! calculate interpolation factor
+        f = (log(energy_cutoff(PHOTON)) - log(electron_energy(i_grid))) / &
+             (log(electron_energy(i_grid+1)) - log(electron_energy(i_grid)))
+
+        ! Interpolate collision stopping power at the cutoff energy and
+        ! truncate
+        y = exp(log(this % stopping_power_collision(i_grid)) + &
+             f*(log(this % stopping_power_collision(i_grid+1)) - &
+             log(this % stopping_power_collision(i_grid))))
+        this % stopping_power_collision = &
+             [y, this % stopping_power_collision(i_grid+1:n_e)]
+
+        ! Interpolate radiative stopping power at the cutoff energy and
+        ! truncate
+        y = exp(log(this % stopping_power_radiative(i_grid)) + &
+             f*(log(this % stopping_power_radiative(i_grid+1)) - &
+             log(this % stopping_power_radiative(i_grid))))
+        this % stopping_power_radiative = &
+             [y, this % stopping_power_radiative(i_grid+1:n_e)]
+
+        ! Interpolate bremsstrahlung DCS at the cutoff energy and truncate
+        allocate(dcs(n_k, n_e-i_grid+1))
+        do i = 1, n_k
+          y = exp(log(this % dcs(i,i_grid)) + &
+               f*(log(this % dcs(i,i_grid+1)) - log(this % dcs(i,i_grid))))
+          dcs(i,:) = [y, this % dcs(i,i_grid+1:n_e)]
+        end do
+        call move_alloc(dcs, this % dcs)
+
+        electron_energy = [energy_cutoff(PHOTON), electron_energy(i_grid+1:n_e)]
+      end if
+
+      ! Set incident particle energy grid
+      if (.not. allocated(ttb_e_grid)) then
+        call move_alloc(electron_energy, ttb_e_grid)
+      end if
     end if
 
     ! Take logarithm of energies and cross sections since they are log-log
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 88c68dd18..1a2e12379 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -536,13 +536,13 @@ contains
 
     !p % E = 100.0e6_8
 
-    !if (p % E < energy_cutoff(PHOTON)) return
-    if (p % E < energy_cutoff(PHOTON)) then
-      open(unit=13, file="energies.txt", action="write", position="append")
-      write(13,*) p % E, 0
-      close(13)
-      return
-    end if
+    if (p % E < energy_cutoff(PHOTON)) return
+    !if (p % E < energy_cutoff(PHOTON)) then
+    !  open(unit=13, file="energies.txt", action="write", position="append")
+    !  write(13,*) p % E, 0
+    !  close(13)
+    !  return
+    !end if
 
     ! Get bremsstrahlung data for this material
     mat => ttb(p % material)
@@ -573,13 +573,13 @@ contains
     n = int(y + prn())
 
     E_lost = ZERO
-    !if (n == 0) return
-    if (n == 0) then
-      open(unit=13, file="energies.txt", action="write", position="append")
-      write(13,*) p % E, n
-      close(13)
-      return
-    end if
+    if (n == 0) return
+    !if (n == 0) then
+    !  open(unit=13, file="energies.txt", action="write", position="append")
+    !  write(13,*) p % E, n
+    !  close(13)
+    !  return
+    !end if
 
     ! Sample index of the tabulated PDF in the energy grid, j or j+1
     if (prn() <= f .or. j == 1) then
@@ -628,9 +628,9 @@ contains
       end if
     end do
 
-    open(unit=13, file="energies.txt", action="write", position="append")
-    write(13,*) p % E, n, photon_energies(:n)
-    close(13)
+    !open(unit=13, file="energies.txt", action="write", position="append")
+    !write(13,*) p % E, n, photon_energies(:n)
+    !close(13)
 
   end subroutine thick_target_bremsstrahlung
 

From 7fc8c32295def1c83ee4f7b25e2b679ce7561b7d Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 8 Jun 2018 09:56:59 -0500
Subject: [PATCH 54/68] Added TTB positron treatment

---
 src/input_xml.F90       |  5 +--
 src/material_header.F90 | 73 +++++++++++++++++++++++++++++++----------
 src/photon_header.F90   | 11 ++++---
 src/photon_physics.F90  | 16 +++++----
 4 files changed, 76 insertions(+), 29 deletions(-)

diff --git a/src/input_xml.F90 b/src/input_xml.F90
index 4d29cdc81..6370fc9fb 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -4370,9 +4370,10 @@ contains
         end if
       end do
 
-      ! Generate material bremsstrahlung data
+      ! Generate material bremsstrahlung data for electrons and positrons
       if (photon_transport .and. electron_treatment == ELECTRON_TTB) then
-        call bremsstrahlung_init(ttb(i), i)
+        call bremsstrahlung_init(ttb(i) % electron, i, ELECTRON)
+        call bremsstrahlung_init(ttb(i) % positron, i, POSITRON)
       end if
     end do
 
diff --git a/src/material_header.F90 b/src/material_header.F90
index 6cdff7397..4afff94c8 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -699,9 +699,10 @@ contains
 
   end function openmc_material_set_densities
 
-  subroutine bremsstrahlung_init(this, i_material)
-    class(Bremsstrahlung), intent(inout) :: this
+  subroutine bremsstrahlung_init(this, i_material, particle)
+    class(BremsstrahlungData), intent(inout) :: this
     integer, intent(in) :: i_material
+    integer, intent(in) :: particle
 
     integer                 :: i, j
     integer                 :: i_k
@@ -711,6 +712,8 @@ contains
     real(8)                 :: e, e_l, e_r
     real(8)                 :: w, w_l, w_r
     real(8)                 :: x, x_l, x_r
+    real(8)                 :: t
+    real(8)                 :: r
     real(8)                 :: awr
     real(8)                 :: density
     real(8)                 :: density_gpcc
@@ -720,33 +723,44 @@ contains
     real(8)                 :: mass_sum
     real(8), allocatable    :: atom_fraction(:)
     real(8), allocatable    :: mass_fraction(:)
+    real(8), allocatable    :: stopping_power_collision(:)
+    real(8), allocatable    :: stopping_power_radiative(:)
     real(8), allocatable    :: stopping_power(:)
     real(8), allocatable    :: dcs(:,:)
     real(8), allocatable    :: f(:)
     real(8), allocatable    :: z(:)
+    logical                 :: positron_
     type(Material), pointer :: mat
     type(PhotonInteraction), pointer :: elm
 
     ! Get pointer to this material
     mat => materials(i_material)
-    this % i_material = i_material
 
-    ! Allocate and initialize arrays
+    ! Determine whether we are generating electron or positron data
+    if (particle == POSITRON) then
+      positron_ = .true.
+    else
+      positron_ = .false.
+    end if
+
+    ! Get the size of the energy grids
     n_k = size(ttb_k_grid)
     n_e = size(ttb_e_grid)
-    allocate(this % pdf(n_e, n_e))
-    allocate(this % cdf(n_e, n_e))
+
+    ! Allocate arrays for TTB data
+    allocate(this % pdf(n_e, n_e), source=ZERO)
+    allocate(this % cdf(n_e, n_e), source=ZERO)
     allocate(this % yield(n_e))
+
+    ! Allocate temporary arrays
     allocate(atom_fraction(mat % n_nuclides))
     allocate(mass_fraction(mat % n_nuclides))
+    allocate(stopping_power_collision(n_e), source=ZERO)
+    allocate(stopping_power_radiative(n_e), source=ZERO)
     allocate(stopping_power(n_e))
-    allocate(dcs(n_k, n_e))
+    allocate(dcs(n_k, n_e), source=ZERO)
     allocate(f(n_e))
     allocate(z(n_e))
-    this % pdf(:,:) = ZERO
-    this % cdf(:,:) = ZERO
-    stopping_power(:) = ZERO
-    dcs(:,:) = ZERO
 
     ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
     ! mass fraction of each element, and the material density in atom/b-cm and
@@ -768,6 +782,7 @@ contains
 
       Z_eq_sq = Z_eq_sq + atom_fraction(i) * nuclides(mat % nuclide(i)) % Z**2
     end do
+
     atom_sum = sum(atom_fraction)
     mass_sum = sum(mass_fraction)
 
@@ -800,16 +815,39 @@ contains
       ! Get pointer to current element
       elm => elements(mat % element(i))
 
-      ! TODO: for molecular DCS, atom_fraction should actually be the number of
-      ! atoms in the molecule.
       ! Accumulate material DCS
       dcs = dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
 
-      ! Accumulate material total stopping power
-      stopping_power = stopping_power + mass_fraction(i) * density_gpcc * &
-           (elm % stopping_power_collision + elm % stopping_power_radiative)
+      ! Accumulate material collision stopping power
+      stopping_power_collision = stopping_power_collision + &
+           mass_fraction(i) * density_gpcc * elm % stopping_power_collision
+
+      ! Accumulate material radiative stopping power
+      stopping_power_radiative = stopping_power_radiative + &
+           mass_fraction(i) * density_gpcc * elm % stopping_power_radiative
     end do
 
+    ! Calculate the positron DCS and radiative stopping power. These are
+    ! obtained by multiplying the electron DCS and radiative stopping powers by
+    ! a factor r, which is a numerical approximation of the ratio of the
+    ! radiative stopping powers for positrons and electrons. Source: F. Salvat,
+    ! J. M. Fernández-Varea, and J. Sempau, "PENELOPE-2011: A Code System for
+    ! Monte Carlo Simulation of Electron and Photon Transport," OECD-NEA,
+    ! Issy-les-Moulineaux, France (2011).
+    if (positron_) then
+      do i = 1, n_e
+        t = log(ONE + 1.0e6_8*ttb_e_grid(i)/(Z_eq_sq*MASS_ELECTRON))
+        r = ONE - exp(-1.2359e-1_8*t + 6.1274e-2_8*t**2 - 3.1516e-2_8*t**3 + &
+             7.7446e-3_8*t**4 - 1.0595e-3_8*t**5 + 7.0568e-5_8*t**6 - &
+             1.808e-6_8*t**7)
+        stopping_power_radiative(i) = r*stopping_power_radiative(i)
+        dcs(:,i) = r*dcs(:,i)
+      end do
+    end if
+
+    ! Total material stopping power
+    stopping_power = stopping_power_collision + stopping_power_radiative
+
     ! Loop over photon energies
     do i = 1, n_e - 1
       w = ttb_e_grid(i)
@@ -923,7 +961,8 @@ contains
       this % yield = log(this % yield)
     end where
 
-    deallocate(atom_fraction, mass_fraction, stopping_power, dcs, f, z)
+    deallocate(atom_fraction, mass_fraction, stopping_power_collision, &
+         stopping_power_radiative, stopping_power, dcs, f, z)
 
   end subroutine bremsstrahlung_init
 
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index bb48c7f40..f3f2a3c8d 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -77,12 +77,15 @@ module photon_header
     procedure :: calculate_xs => photon_calculate_xs
   end type PhotonInteraction
 
-  type Bremsstrahlung
-    integer :: i_material ! Index in materials array
-
+  type BremsstrahlungData
     real(8), allocatable :: pdf(:,:) ! Bremsstrahlung energy PDF
     real(8), allocatable :: cdf(:,:) ! Bremsstrahlung energy CDF
     real(8), allocatable :: yield(:) ! Photon number yield
+  end type BremsstrahlungData
+
+  type Bremsstrahlung
+    type(BremsstrahlungData) :: electron
+    type(BremsstrahlungData) :: positron
   end type Bremsstrahlung
 
   type(PhotonInteraction), allocatable, target :: elements(:) ! Photon cross sections
@@ -90,7 +93,7 @@ module photon_header
 
   type(DictCharInt) :: element_dict
 
-  type(Bremsstrahlung), allocatable, target :: ttb(:) ! Bremsstrahlung cross sections
+  type(Bremsstrahlung), allocatable, target :: ttb(:) ! Bremsstrahlung data
 
 !===============================================================================
 ! ELEMENTMICROXS contains cached microscopic photon cross sections for a
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 1a2e12379..29724bb63 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -3,7 +3,7 @@ module photon_physics
   use algorithm,       only: binary_search
   use constants
   use particle_header, only: Particle
-  use photon_header,   only: PhotonInteraction, Bremsstrahlung, &
+  use photon_header,   only: PhotonInteraction, BremsstrahlungData, &
                              compton_profile_pz, ttb_e_grid, ttb
   use random_lcg,      only: prn
   use settings
@@ -530,9 +530,9 @@ contains
     real(8) :: w, w_l, w_r
     real(8) :: p_l, p_r
     real(8) :: c, c_l, c_max
-    type(Bremsstrahlung), pointer :: mat
+    type(BremsstrahlungData), pointer :: mat
 
-    real(8) :: photon_energies(100)
+    !real(8) :: photon_energies(100)
 
     !p % E = 100.0e6_8
 
@@ -544,8 +544,12 @@ contains
     !  return
     !end if
 
-    ! Get bremsstrahlung data for this material
-    mat => ttb(p % material)
+    ! Get bremsstrahlung data for this material and particle type
+    if (p % type == POSITRON) then
+      mat => ttb(p % material) % positron
+    else
+      mat => ttb(p % material) % electron
+    end if
 
     e = log(p % E)
     n_e = size(ttb_e_grid)
@@ -620,7 +624,7 @@ contains
         w = exp(w_l)*(a*(c - c_l)/(exp(w_l)*p_l) + ONE)**(ONE/a)
       end if
 
-      photon_energies(i) = w
+      !photon_energies(i) = w
       if (w > energy_cutoff(PHOTON)) then
         ! Create secondary photon
         call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)

From 3fce470f781eb63c00ea814db8969447ec80857c Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Mon, 11 Jun 2018 14:17:57 -0500
Subject: [PATCH 55/68] Simplify/clean up calculation of material TTB data

---
 src/material_header.F90 | 91 +++++++++++++++--------------------------
 1 file changed, 32 insertions(+), 59 deletions(-)

diff --git a/src/material_header.F90 b/src/material_header.F90
index 4afff94c8..eec95164f 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -715,14 +715,11 @@ contains
     real(8)                 :: t
     real(8)                 :: r
     real(8)                 :: awr
-    real(8)                 :: density
-    real(8)                 :: density_gpcc
-    real(8)                 :: Z_eq_sq
     real(8)                 :: beta
-    real(8)                 :: atom_sum
-    real(8)                 :: mass_sum
-    real(8), allocatable    :: atom_fraction(:)
-    real(8), allocatable    :: mass_fraction(:)
+    real(8)                 :: Z_eq_sq
+    real(8)                 :: atom_density
+    real(8)                 :: mass_density
+    real(8)                 :: sum_density
     real(8), allocatable    :: stopping_power_collision(:)
     real(8), allocatable    :: stopping_power_radiative(:)
     real(8), allocatable    :: stopping_power(:)
@@ -753,8 +750,6 @@ contains
     allocate(this % yield(n_e))
 
     ! Allocate temporary arrays
-    allocate(atom_fraction(mat % n_nuclides))
-    allocate(mass_fraction(mat % n_nuclides))
     allocate(stopping_power_collision(n_e), source=ZERO)
     allocate(stopping_power_radiative(n_e), source=ZERO)
     allocate(stopping_power(n_e))
@@ -762,45 +757,8 @@ contains
     allocate(f(n_e))
     allocate(z(n_e))
 
-    ! Calculate the "equivalent" atomic number Zeq, the atomic fraction and the
-    ! mass fraction of each element, and the material density in atom/b-cm and
-    ! in g/cm^3
     Z_eq_sq = ZERO
-    do i = 1, mat % n_nuclides
-      awr = nuclides(mat % nuclide(i)) % awr
-
-      ! Given atom percent
-      if (mat % atom_density(1) > ZERO) then
-        atom_fraction(i) = mat % atom_density(i)
-        mass_fraction(i) = mat % atom_density(i) * awr
-
-      ! Given weight percent
-      else
-        atom_fraction(i) = -mat % atom_density(i) / awr
-        mass_fraction(i) = -mat % atom_density(i)
-      end if
-
-      Z_eq_sq = Z_eq_sq + atom_fraction(i) * nuclides(mat % nuclide(i)) % Z**2
-    end do
-
-    atom_sum = sum(atom_fraction)
-    mass_sum = sum(mass_fraction)
-
-    ! Given material density in g/cm^3
-    if (mat % density < ZERO) then
-      density = -mat % density * (atom_sum / mass_sum) * N_AVOGADRO / MASS_NEUTRON
-      density_gpcc = -mat % density
-
-    ! Given material density in atom/b-cm
-    else
-      density = mat % density
-      density_gpcc = mat % density * (mass_sum / atom_sum) * MASS_NEUTRON / &
-           N_AVOGADRO
-    end if
-
-    Z_eq_sq = Z_eq_sq / atom_sum
-    atom_fraction = atom_fraction / atom_sum
-    mass_fraction = mass_fraction / mass_sum
+    sum_density = ZERO
 
     ! Calculate the molecular DCS and the molecular total stopping power using
     ! Bragg's additivity rule. Note: the collision stopping power cannot be
@@ -815,17 +773,34 @@ contains
       ! Get pointer to current element
       elm => elements(mat % element(i))
 
+      awr = nuclides(mat % nuclide(i)) % awr
+
+      ! Get atomic density and mass density of nuclide given atom percent
+      if (mat % atom_density(1) > ZERO) then
+        atom_density = mat % atom_density(i)
+        mass_density = mat % atom_density(i) * awr
+      ! Given weight percent
+      else
+        atom_density = -mat % atom_density(i) / awr
+        mass_density = -mat % atom_density(i)
+      end if
+
+      ! Calculate the "equivalent" atomic number Zeq of the material
+      Z_eq_sq = Z_eq_sq + atom_density * elm % Z**2
+      sum_density = sum_density + atom_density
+
       ! Accumulate material DCS
-      dcs = dcs + atom_fraction(i) * elm % Z**2 / Z_eq_sq * elm % dcs
+      dcs = dcs + atom_density * elm % Z**2 * elm % dcs
 
       ! Accumulate material collision stopping power
-      stopping_power_collision = stopping_power_collision + &
-           mass_fraction(i) * density_gpcc * elm % stopping_power_collision
+      stopping_power_collision = stopping_power_collision + mass_density &
+           * MASS_NEUTRON / N_AVOGADRO * elm % stopping_power_collision
 
       ! Accumulate material radiative stopping power
-      stopping_power_radiative = stopping_power_radiative + &
-           mass_fraction(i) * density_gpcc * elm % stopping_power_radiative
+      stopping_power_radiative = stopping_power_radiative + mass_density &
+           * MASS_NEUTRON / N_AVOGADRO * elm % stopping_power_radiative
     end do
+    Z_eq_sq = Z_eq_sq / sum_density
 
     ! Calculate the positron DCS and radiative stopping power. These are
     ! obtained by multiplying the electron DCS and radiative stopping powers by
@@ -876,8 +851,7 @@ contains
         beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
 
         ! Compute the integrand of the PDF
-        f(j) = (density * 1.0e-3_8 * Z_eq_sq * x) / (beta**2 * &
-             stopping_power(j) * w)
+        f(j) = (1.0e-3_8 * x) / (beta**2 * stopping_power(j) * w)
       end do
 
       ! Number of points to integrate
@@ -949,9 +923,6 @@ contains
     end do
     close(17)
 
-    ! Set small non-zero value at lowest energy
-    this % yield(1) = 1.0e-6_8 * this % yield(2)
-
     open(unit=14, file="yield.txt", action="write")
     write(14,*) this % yield
     close(14)
@@ -959,10 +930,12 @@ contains
     ! Use logarithm of number yield since it is log-log interpolated
     where (this % yield > ZERO)
       this % yield = log(this % yield)
+    elsewhere
+      this % yield = -500.0_8
     end where
 
-    deallocate(atom_fraction, mass_fraction, stopping_power_collision, &
-         stopping_power_radiative, stopping_power, dcs, f, z)
+    deallocate(stopping_power_collision, stopping_power_radiative, &
+         stopping_power, dcs, f, z)
 
   end subroutine bremsstrahlung_init
 

From 492a4e950fffcf607d8d8592903b686e59aa1332 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Mon, 25 Jun 2018 13:20:23 -0500
Subject: [PATCH 56/68] Clean up

---
 openmc/data/photon.py   | 34 ----------------
 src/material_header.F90 | 40 +++++--------------
 src/photon_header.F90   | 22 -----------
 src/photon_physics.F90  | 86 ++++++++++++++++++++---------------------
 src/physics.F90         |  1 -
 5 files changed, 51 insertions(+), 132 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index ed12355ee..2449b0e38 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -106,23 +106,6 @@ _STOPPING_POWERS = {}
 # for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
 _BREMSSTRAHLUNG = {}
 
-# Reduced screening radii for Z = 1-99 from F. Salvat, J. M. Fernández-Varea,
-# and J. Sempau, "PENELOPE-2011: A Code System for Monte Carlo Simulation of
-# Electron and Photon Transport," OECD-NEA, Issy-les-Moulineaux, France (2011).
-_REDUCED_SCREENING_RADIUS = [
-    122.81, 73.167, 69.228, 67.301, 64.696, 61.228, 57.524, 54.033, 50.787,
-    47.851, 46.373, 45.401, 44.503, 43.815, 43.074, 42.321, 41.586, 40.953,
-    40.524, 40.256, 39.756, 39.144, 38.462, 37.778, 37.174, 36.663, 35.986,
-    35.317, 34.688, 34.197, 33.786, 33.422, 33.068, 32.740, 32.438, 32.143,
-    31.884, 31.622, 31.438, 31.142, 30.950, 30.758, 30.561, 30.285, 30.097,
-    29.832, 29.581, 29.411, 29.247, 29.085, 28.930, 28.721, 28.580, 28.442,
-    28.312, 28.139, 27.973, 27.819, 27.675, 27.496, 27.285, 27.093, 26.911,
-    26.705, 26.516, 26.304, 26.108, 25.929, 25.730, 25.577, 25.403, 25.245,
-    25.100, 24.941, 24.790, 24.655, 24.506, 24.391, 24.262, 24.145, 24.039,
-    23.922, 23.813, 23.712, 23.621, 23.523, 23.430, 23.331, 23.238, 23.139,
-    23.048, 22.967, 22.833, 22.694, 22.624, 22.545, 22.446, 22.358, 22.264
-]
-
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
 
@@ -384,11 +367,6 @@ class IncidentPhoton(EqualityMixin):
     reactions : collections.OrderedDict
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
-    reduced_screening_radius : float
-        Reduced screening radius :math:`R m_e c/\hbar`, where R is the screening
-        radius for an atom of atomic number Z under the assumption that the
-        Coulomb field of the nucleus is exponentially screened by atomic electrons.
-        :math:`\hbar/m_e c` is the Compton wavelength of the electron.
     stopping_powers : dict
         Dictionary of stopping power data with keys 'energy' (in eV), 'density'
         (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
@@ -439,14 +417,6 @@ class IncidentPhoton(EqualityMixin):
     def name(self):
         return ATOMIC_SYMBOL[self.atomic_number]
 
-    @property
-    def reduced_screening_radius(self):
-        if self.atomic_number < 100:
-            return _REDUCED_SCREENING_RADIUS[self.atomic_number - 1]
-        else:
-            raise IndexError('No reduced screening radius for '
-                             'Z={}.'.format(self.atomic_number))
-
     @atomic_number.setter
     def atomic_number(self, atomic_number):
         cv.check_type('atomic number', atomic_number, Integral)
@@ -784,10 +754,6 @@ class IncidentPhoton(EqualityMixin):
 
         shell_group.attrs['designators'] = np.array(designators, dtype='S')
 
-        # Write reduced screening radius
-        if Z < 100:
-            group.attrs['reduced_screening_radius'] = self.reduced_screening_radius
-
         # Write Compton profiles
         if self.compton_profiles:
             compton_group = group.create_group('compton_profiles')
diff --git a/src/material_header.F90 b/src/material_header.F90
index eec95164f..f1e716f9f 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -761,14 +761,15 @@ contains
     sum_density = ZERO
 
     ! Calculate the molecular DCS and the molecular total stopping power using
-    ! Bragg's additivity rule. Note: the collision stopping power cannot be
-    ! accurately calculated using Bragg's additivity rule since the mean
-    ! excitation energies and the density effect corrections cannot simply be
-    ! summed together. Bragg's additivity rule fails especially when a
-    ! higher-density compound is composed of elements that are in lower-density
-    ! form at normal temperature and pressure (at which the NIST stopping
-    ! powers are given). It will be used to approximate the collision stopping
-    ! powers for now, but should be fixed in the future.
+    ! Bragg's additivity rule.
+    ! TODO: The collision stopping power cannot be accurately calculated using
+    ! Bragg's additivity rule since the mean excitation energies and the
+    ! density effect corrections cannot simply be summed together. Bragg's
+    ! additivity rule fails especially when a higher-density compound is
+    ! composed of elements that are in lower-density form at normal temperature
+    ! and pressure (at which the NIST stopping powers are given). It will be
+    ! used to approximate the collision stopping powers for now, but should be
+    ! fixed in the future.
     do i = 1, mat % n_nuclides
       ! Get pointer to current element
       elm => elements(mat % element(i))
@@ -904,29 +905,6 @@ contains
       this % yield(j) = c
     end do
 
-    open(unit=13, file="energies.txt", action="write", status="replace")
-    close(13)
-
-    open(unit=15, file="e_grid.txt", action="write")
-    write(15,*) ttb_e_grid
-    close(15)
-
-    open(unit=16, file="pdf.txt", action="write")
-    do i = 1, n_e
-      write(16,*) this % pdf(:,i)
-    end do
-    close(16)
-
-    open(unit=17, file="cdf.txt", action="write")
-    do i = 1, n_e
-      write(17,*) this % cdf(:,i)
-    end do
-    close(17)
-
-    open(unit=14, file="yield.txt", action="write")
-    write(14,*) this % yield
-    close(14)
-
     ! Use logarithm of number yield since it is log-log interpolated
     where (this % yield > ZERO)
       this % yield = log(this % yield)
diff --git a/src/photon_header.F90 b/src/photon_header.F90
index f3f2a3c8d..c180f95a8 100644
--- a/src/photon_header.F90
+++ b/src/photon_header.F90
@@ -53,11 +53,6 @@ module photon_header
                                    ! dictionary gives an index in shells(:)
     type(ElectronSubshell), allocatable :: shells(:)
 
-    ! Pair production data
-    real(8) :: reduced_screening_radius
-    real(8) :: coulomb_correction
-    real(8) :: correction_factor_coeffs(4)
-
     ! Compton profile data
     real(8), allocatable :: profile_pdf(:,:)
     real(8), allocatable :: profile_cdf(:,:)
@@ -132,7 +127,6 @@ contains
     integer          :: n_k
     integer          :: n_e
     character(3), allocatable :: designators(:)
-    real(8)          :: a
     real(8)          :: c
     real(8)          :: f
     real(8)          :: y
@@ -288,22 +282,6 @@ contains
     call read_dataset(this % binding_energy, rgroup, 'binding_energy')
     this % electron_pdf(:) = this % electron_pdf / sum(this % electron_pdf)
 
-    ! Get reduced screening radius
-    call read_attribute(this % reduced_screening_radius, group_id, &
-         'reduced_screening_radius')
-
-    ! Compute the high-energy Coulomb correction
-    a = this % Z / FINE_STRUCTURE
-    this % coulomb_correction = a**2*(ONE/(ONE + a**2) + 0.202059_8 &
-         - 0.03693_8*a**2 + 0.00835_8*a**4 - 0.00201_8*a**6 + 0.00049_8*a**8 &
-         - 0.00012_8*a**10 + 0.00003_8*a**12)
-
-    ! Compute the coefficients of the correction factor
-    this % correction_factor_coeffs(1) = -0.1774_8 - 12.10_8*a + 11.18_8*a**2
-    this % correction_factor_coeffs(2) = 8.523_8 + 73.26_8*a - 44.41_8*a**2
-    this % correction_factor_coeffs(3) = -13.52_8 - 121.1_8*a + 96.41_8*a**2
-    this % correction_factor_coeffs(4) = 8.946_8 + 62.05_8*a - 63.41_8*a**2
-
     ! Read Compton profiles
     dset_id = open_dataset(rgroup, 'J')
     call get_shape(dset_id, dims2)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 29724bb63..cba7726ca 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -402,24 +402,35 @@ contains
 
     integer :: i
     real(8) :: f
+    real(8) :: c
     real(8) :: a
     real(8) :: b
-    real(8) :: r
+    real(8) :: q
     real(8) :: rn
     real(8) :: beta
-    real(8) :: mu
-    real(8) :: phi
     real(8) :: e, e_min, e_max
     real(8) :: t1, t2, t3, t4
     real(8) :: u1, u2
     real(8) :: phi1, phi2
     real(8) :: phi1_max, phi2_max
-    real(8) :: c(4)
-
-    ! Compute the minimum and maximum values of the electron reduced energy,
-    ! i.e. the fraction of the photon energy that is given to the electron
-    e_min = ONE/alpha
-    e_max = ONE - ONE/alpha
+    real(8), parameter :: r(99) = (/ &
+         122.81_8, 73.167_8, 69.228_8, 67.301_8, 64.696_8, 61.228_8, &
+         57.524_8, 54.033_8, 50.787_8, 47.851_8, 46.373_8, 45.401_8, &
+         44.503_8, 43.815_8, 43.074_8, 42.321_8, 41.586_8, 40.953_8, &
+         40.524_8, 40.256_8, 39.756_8, 39.144_8, 38.462_8, 37.778_8, &
+         37.174_8, 36.663_8, 35.986_8, 35.317_8, 34.688_8, 34.197_8, &
+         33.786_8, 33.422_8, 33.068_8, 32.740_8, 32.438_8, 32.143_8, &
+         31.884_8, 31.622_8, 31.438_8, 31.142_8, 30.950_8, 30.758_8, &
+         30.561_8, 30.285_8, 30.097_8, 29.832_8, 29.581_8, 29.411_8, &
+         29.247_8, 29.085_8, 28.930_8, 28.721_8, 28.580_8, 28.442_8, &
+         28.312_8, 28.139_8, 27.973_8, 27.819_8, 27.675_8, 27.496_8, &
+         27.285_8, 27.093_8, 26.911_8, 26.705_8, 26.516_8, 26.304_8, &
+         26.108_8, 25.929_8, 25.730_8, 25.577_8, 25.403_8, 25.245_8, &
+         25.100_8, 24.941_8, 24.790_8, 24.655_8, 24.506_8, 24.391_8, &
+         24.262_8, 24.145_8, 24.039_8, 23.922_8, 23.813_8, 23.712_8, &
+         23.621_8, 23.523_8, 23.430_8, 23.331_8, 23.238_8, 23.139_8, &
+         23.048_8, 22.967_8, 22.833_8, 22.694_8, 22.624_8, 22.545_8, &
+         22.446_8, 22.358_8, 22.264_8 /)
 
     ! The reduced screening radius r is the ratio of the screening radius to
     ! the Compton wavelength of the electron, where the screening radius is
@@ -427,23 +438,37 @@ contains
     ! exponentially screened by atomic electrons. This allows us to use a
     ! simplified atomic form factor and analytical approximations of the
     ! screening functions in the pair production DCS instead of computing the
-    ! screening functions numerically.
-    r = elm % reduced_screening_radius
+    ! screening functions numerically. The reduced screening radii above for
+    ! Z = 1-99 come from F. Salvat, J. M. Fernández-Varea, and J. Sempau,
+    ! "PENELOPE-2011: A Code System for Monte Carlo Simulation of Electron and
+    ! Photon Transport," OECD-NEA, Issy-les-Moulineaux, France (2011).
+
+    ! Compute the minimum and maximum values of the electron reduced energy,
+    ! i.e. the fraction of the photon energy that is given to the electron
+    e_min = ONE/alpha
+    e_max = ONE - ONE/alpha
+
+    ! Compute the high-energy Coulomb correction
+    a = elm % Z / FINE_STRUCTURE
+    c = a**2*(ONE/(ONE + a**2) + 0.202059_8 - 0.03693_8*a**2 + 0.00835_8*a**4 &
+         - 0.00201_8*a**6 + 0.00049_8*a**8 - 0.00012_8*a**10 + 0.00003_8*a**12)
 
     ! The analytical approximation of the DCS underestimates the cross section
     ! at low energies. The correction factor f compensates for this.
-    a = sqrt(TWO/alpha)
-    c = elm % correction_factor_coeffs
-    f = c(1)*a + c(2)*a**2 + c(3)*a**3 + c(4)*a**4
+    q = sqrt(TWO/alpha)
+    f = q*(-0.1774_8 - 12.10_8*a + 11.18_8*a**2) &
+         + q**2*(8.523_8 + 73.26_8*a - 44.41_8*a**2) &
+         + q**3*(-13.52_8 - 121.1_8*a + 96.41_8*a**2) &
+         + q**4*(8.946_8 + 62.05_8*a - 63.41_8*a**2)
 
     ! Calculate phi_1(1/2) and phi_2(1/2). The unnormalized PDF for the reduced
     ! energy is given by p = 2*(1/2 - e)^2*phi_1(e) + phi_2(e), where phi_1 and
     ! phi_2 are non-negative and maximum at e = 1/2.
-    b = TWO*r/alpha
+    b = TWO*r(elm % Z)/alpha
     t1 = TWO*log(ONE + b**2)
     t2 = b*atan(ONE/b)
     t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
-    t4 = FOUR*log(r) - FOUR*elm % coulomb_correction + f
+    t4 = FOUR*log(r(elm % Z)) - FOUR*c + f
     phi1_max = 7.0_8/THREE - t1 - 6.0_8*t2 - t3 + t4
     phi2_max = 11.0_8/6.0_8 - t1 - THREE*t2 + HALF*t3 + t4
 
@@ -478,7 +503,7 @@ contains
       end if
 
       ! Calculate phi_i(e) and deliver e if rn <= U_i(e)
-      b = r/(TWO*alpha*e*(ONE - e))
+      b = r(elm % Z)/(TWO*alpha*e*(ONE - e))
       t1 = TWO*log(ONE + b**2)
       t2 = b*atan(ONE/b)
       t3 = b**2*(FOUR - FOUR*t2 - THREE*log(ONE + ONE/b**2))
@@ -532,17 +557,7 @@ contains
     real(8) :: c, c_l, c_max
     type(BremsstrahlungData), pointer :: mat
 
-    !real(8) :: photon_energies(100)
-
-    !p % E = 100.0e6_8
-
     if (p % E < energy_cutoff(PHOTON)) return
-    !if (p % E < energy_cutoff(PHOTON)) then
-    !  open(unit=13, file="energies.txt", action="write", position="append")
-    !  write(13,*) p % E, 0
-    !  close(13)
-    !  return
-    !end if
 
     ! Get bremsstrahlung data for this material and particle type
     if (p % type == POSITRON) then
@@ -578,12 +593,6 @@ contains
 
     E_lost = ZERO
     if (n == 0) return
-    !if (n == 0) then
-    !  open(unit=13, file="energies.txt", action="write", position="append")
-    !  write(13,*) p % E, n
-    !  close(13)
-    !  return
-    !end if
 
     ! Sample index of the tabulated PDF in the energy grid, j or j+1
     if (prn() <= f .or. j == 1) then
@@ -617,14 +626,7 @@ contains
       p_r = mat % pdf(i_w+1, i_e)
       c_l = mat % cdf(i_w, i_e)
       a = log(p_r/p_l)/(w_r - w_l) + ONE
-      ! Temporary fix
-      if (i_w == i_e - 1) then
-        w = exp(w_l)
-      else
-        w = exp(w_l)*(a*(c - c_l)/(exp(w_l)*p_l) + ONE)**(ONE/a)
-      end if
 
-      !photon_energies(i) = w
       if (w > energy_cutoff(PHOTON)) then
         ! Create secondary photon
         call p % create_secondary(p % coord(1) % uvw, w, PHOTON, run_ce=.true.)
@@ -632,10 +634,6 @@ contains
       end if
     end do
 
-    !open(unit=13, file="energies.txt", action="write", position="append")
-    !write(13,*) p % E, n, photon_energies(:n)
-    !close(13)
-
   end subroutine thick_target_bremsstrahlung
 
 end module photon_physics
diff --git a/src/physics.F90 b/src/physics.F90
index 624c8ed9b..02872ef03 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -369,7 +369,6 @@ contains
     ! TODO: create reaction types
 
     if (electron_treatment == ELECTRON_TTB) then
-      ! TODO: implement thick-target bremsstrahlung model for positrons
       call thick_target_bremsstrahlung(p, E_lost)
     end if
 

From 057cd9a92a10112cd1b35605eef3e90d21dd8c04 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Tue, 26 Jun 2018 11:43:28 -0500
Subject: [PATCH 57/68] Get rid of unnecessary stopping power related data

---
 openmc/data/photon.py               | 22 +++++++++-------------
 scripts/openmc-make-stopping-powers |  8 +++-----
 2 files changed, 12 insertions(+), 18 deletions(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 2449b0e38..a723b114f 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -94,9 +94,8 @@ _COMPTON_PROFILES = {}
 # Stopping powers are read from a pre-generated HDF5 file when they are first
 # needed. The dictionary stores an array of energy values at which the other
 # quantities are tabulated with the key 'energy' and for each element has the
-# mass density, the mean excitation energy, and arrays containing the collision
-# stopping powers, radiative stopping powers, and the density effect parameter
-# stored on the key 'Z'.
+# mean excitation energy and arrays containing the collision stopping powers
+# and radiative stopping powers stored on the key 'Z'.
 _STOPPING_POWERS = {}
 
 # Scaled bremsstrahlung DCSs are read from a data file provided by Selzter and
@@ -368,11 +367,10 @@ class IncidentPhoton(EqualityMixin):
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
     stopping_powers : dict
-        Dictionary of stopping power data with keys 'energy' (in eV), 'density'
-        (mass density in g/cm:sup:`3`), 'I' (mean excitation energy),
-        's_collision' (collision stopping power in eV cm:sup:`2`/g),
-        's_radiative' (radiative stopping power in eV cm:sup:`2`/g), and
-        'density_effect' (density effect parameter).
+        Dictionary of stopping power data with keys 'energy' (in eV), 'I' (mean
+        excitation energy), 's_collision' (collision stopping power in
+        eV cm:sup:`2`/g), and 's_radiative' (radiative stopping power in
+        eV cm:sup:`2`/g)
     summed_reactions : collections.OrderedDict
         Contains summed cross sections. The keys are MT values and the values
         are instances of :class:`PhotonReaction`.
@@ -590,11 +588,9 @@ class IncidentPhoton(EqualityMixin):
                 _STOPPING_POWERS['energy'] = f['energy'].value*EV_PER_MEV
                 for i in range(1, 99):
                     group = f['{:03}'.format(i)]
-                    _STOPPING_POWERS[i] = {'density': group.attrs['density'],
-                                           'I': group.attrs['I'],
+                    _STOPPING_POWERS[i] = {'I': group.attrs['I'],
                                            's_collision': group['s_collision'].value,
-                                           's_radiative': group['s_radiative'].value,
-                                           'density_effect': group['density_effect'].value}
+                                           's_radiative': group['s_radiative'].value}
 
                     # Units are in MeV cm^2/g; convert to eV cm^2/g
                     _STOPPING_POWERS[i]['s_collision'] *= EV_PER_MEV
@@ -776,7 +772,7 @@ class IncidentPhoton(EqualityMixin):
             s_group = group.create_group('stopping_powers')
 
             for key, value in self.stopping_powers.items():
-                if key in ('density', 'I'):
+                if key == 'I':
                     s_group.attrs[key] = value
                 else:
                     s_group.create_dataset(key, data=value)
diff --git a/scripts/openmc-make-stopping-powers b/scripts/openmc-make-stopping-powers
index 8ee9602ef..76ac6686c 100755
--- a/scripts/openmc-make-stopping-powers
+++ b/scripts/openmc-make-stopping-powers
@@ -12,7 +12,7 @@ from openmc.data import ATOMIC_SYMBOL
 base_url = 'https://physics.nist.gov/cgi-bin/Star/e_table-t.pl'
 energies = np.logspace(-3, 3, 200)
 data = {'matno': '', 'Energies': '\n'.join(str(x) for x in energies)}
-columns = {1: 's_collision', 2: 's_radiative', 4: 'density_effect'}
+columns = {1: 's_collision', 2: 's_radiative'}
 
 # ==============================================================================
 # SCRAPE DATA FROM ESTAR SITE AND GENERATE STOPPING POWER HDF5 FILE
@@ -41,12 +41,10 @@ with h5py.File('stopping_powers.h5', 'w') as f:
         # Create group for this element
         group = f.create_group('{:03}'.format(Z))
 
-        # Write the density and mean excitation energy
+        # Write the mean excitation energy
         attributes = np.fromstring(r[3], sep=' ')
-        group.attrs['density'] = attributes[1]
         group.attrs['I'] = attributes[2]
 
-        # Write collision and radiative stopping powers and density effect
-        # parameter
+        # Write collision and radiative stopping powers
         for i in columns:
             group.create_dataset(columns[i], data=values[i])

From f37d2fcbcee5dbce169fcc3811026af1defcac8a Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 28 Jun 2018 19:43:13 -0500
Subject: [PATCH 58/68] Corrected bug in TTB photon energy sampling introduced
 in 492a4e950fffcf607d8d8592903b686e59aa1332

---
 src/photon_physics.F90 | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index cba7726ca..79388a8ce 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -626,6 +626,7 @@ contains
       p_r = mat % pdf(i_w+1, i_e)
       c_l = mat % cdf(i_w, i_e)
       a = log(p_r/p_l)/(w_r - w_l) + ONE
+      w = exp(w_l)*(a*(c - c_l)/(exp(w_l)*p_l) + ONE)**(ONE/a)
 
       if (w > energy_cutoff(PHOTON)) then
         ! Create secondary photon

From 042c1f94de94de6f4c3dad0bf1f79b33c90f9d69 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 4 Jul 2018 20:57:29 -0500
Subject: [PATCH 59/68] Add photon tests

---
 openmc/data/compton_profiles.h5               | Bin 598888 -> 598888 bytes
 openmc/data/photon.py                         |   1 -
 openmc/data/stopping_powers.h5                | Bin 685536 -> 494368 bytes
 src/output.F90                                |   2 +-
 src/settings.F90                              |   2 +-
 .../photon_source/inputs_true.dat             |  41 ++++++
 .../photon_source/results_true.dat            |   3 +
 tests/regression_tests/photon_source/test.py  |  61 ++++++++
 tests/unit_tests/test_data_photon.py          | 138 ++++++++++++++++++
 tools/ci/travis-before-script.sh              |   5 +-
 10 files changed, 248 insertions(+), 5 deletions(-)
 create mode 100644 tests/regression_tests/photon_source/inputs_true.dat
 create mode 100644 tests/regression_tests/photon_source/results_true.dat
 create mode 100644 tests/regression_tests/photon_source/test.py
 create mode 100644 tests/unit_tests/test_data_photon.py

diff --git a/openmc/data/compton_profiles.h5 b/openmc/data/compton_profiles.h5
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diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index a723b114f..4fdc60579 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -159,7 +159,6 @@ class AtomicRelaxation(EqualityMixin):
         self.binding_energy = binding_energy
         self.num_electrons = num_electrons
         self.transitions = transitions
-        self.compton_profile = OrderedDict()
 
     @property
     def binding_energy(self):
diff --git a/openmc/data/stopping_powers.h5 b/openmc/data/stopping_powers.h5
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delta 210711
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diff --git a/src/output.F90 b/src/output.F90
index 6197cdc11..ee4847630 100644
--- a/src/output.F90
+++ b/src/output.F90
@@ -547,7 +547,7 @@ contains
 
     ! format for write statements
 100 format (1X,A,T36,"= ",ES11.4," seconds")
-101 format (1X,A,T36,"=  ",A," neutrons/second")
+101 format (1X,A,T36,"=  ",A," particles/second")
 
   end subroutine print_runtime
 
diff --git a/src/settings.F90 b/src/settings.F90
index c1bb09b41..1fbcb9209 100644
--- a/src/settings.F90
+++ b/src/settings.F90
@@ -27,7 +27,7 @@ module settings
   integer :: n_log_bins  ! number of bins for logarithmic grid
 
   logical :: photon_transport = .false.
-  integer :: electron_treatment = ELECTRON_LED
+  integer :: electron_treatment = ELECTRON_TTB
 
   ! ============================================================================
   ! MULTI-GROUP CROSS SECTION RELATED VARIABLES
diff --git a/tests/regression_tests/photon_source/inputs_true.dat b/tests/regression_tests/photon_source/inputs_true.dat
new file mode 100644
index 000000000..56ef025e7
--- /dev/null
+++ b/tests/regression_tests/photon_source/inputs_true.dat
@@ -0,0 +1,41 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="13" material="13" region="-9" universe="9" />
+  <surface boundary="reflective" coeffs="0.0 0.0 0.0 1000000000.0" id="9" type="sphere" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material id="13">
+    <density units="g/cm3" value="0.998207" />
+    <nuclide ao="0.11187657362844" name="H1" />
+    <nuclide ao="1.7426371559999997e-05" name="H2" />
+    <nuclide ao="0.8877694078259999" name="O16" />
+    <nuclide ao="0.000336592174" name="O17" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>fixed source</run_mode>
+  <particles>10000</particles>
+  <batches>1</batches>
+  <source particle="photon" strength="1.0">
+    <space type="point">
+      <parameters>0 0 0</parameters>
+    </space>
+    <angle type="isotropic" />
+    <energy type="discrete">
+      <parameters>10000000.0 1.0</parameters>
+    </energy>
+  </source>
+  <electron_treatment>ttb</electron_treatment>
+  <photon_transport>true</photon_transport>
+  <cutoff>
+    <energy_photon>1000.0</energy_photon>
+  </cutoff>
+</settings>
+<?xml version='1.0' encoding='utf-8'?>
+<tallies>
+  <tally id="1">
+    <scores>flux</scores>
+  </tally>
+</tallies>
diff --git a/tests/regression_tests/photon_source/results_true.dat b/tests/regression_tests/photon_source/results_true.dat
new file mode 100644
index 000000000..609f887bd
--- /dev/null
+++ b/tests/regression_tests/photon_source/results_true.dat
@@ -0,0 +1,3 @@
+tally 1:
+sum = 2.254985E+02
+sum_sq = 5.084955E+04
diff --git a/tests/regression_tests/photon_source/test.py b/tests/regression_tests/photon_source/test.py
new file mode 100644
index 000000000..f278e0c27
--- /dev/null
+++ b/tests/regression_tests/photon_source/test.py
@@ -0,0 +1,61 @@
+from math import pi
+
+import numpy as np
+import openmc
+
+from tests.testing_harness import PyAPITestHarness
+
+
+class SourceTestHarness(PyAPITestHarness):
+    def _build_inputs(self):
+        mat = openmc.Material()
+        mat.set_density('g/cm3', 0.998207)
+        mat.add_element('H', 0.111894)
+        mat.add_element('O', 0.888106)
+        materials = openmc.Materials([mat])
+        materials.export_to_xml()
+
+        sphere = openmc.Sphere(R=1.0e9, boundary_type='reflective')
+        inside_sphere = openmc.Cell()
+        inside_sphere.region = -sphere
+        inside_sphere.fill = mat
+        root = openmc.Universe()
+        root.add_cell(inside_sphere)
+        geometry = openmc.Geometry(root)
+        geometry.export_to_xml()
+ 
+        source = openmc.Source()
+        source.space = openmc.stats.Point((0, 0, 0))
+        source.angle = openmc.stats.Isotropic()
+        source.energy = openmc.stats.Discrete([10.0e6], [1.0])
+        source.particle = 'photon'
+ 
+        settings = openmc.Settings()
+        settings.particles = 10000
+        settings.batches = 1
+        settings.photon_transport = True
+        settings.electron_treatment = 'ttb'
+        settings.cutoff = {'energy_photon' : 1000.0}
+        settings.run_mode = 'fixed source'
+        settings.source = source
+        settings.export_to_xml()
+ 
+        tally = openmc.Tally()
+        tally.scores = ['flux']
+        tallies = openmc.Tallies([tally])
+        tallies.export_to_xml()
+
+    def _get_results(self):
+        sp = openmc.StatePoint(self._sp_name)
+        outstr = ''
+        t = sp.get_tally()
+        outstr += 'tally {}:\n'.format(t.id)
+        outstr += 'sum = {:12.6E}\n'.format(t.sum[0, 0, 0])
+        outstr += 'sum_sq = {:12.6E}\n'.format(t.sum_sq[0, 0, 0])
+
+        return outstr
+
+
+def test_source():
+    harness = SourceTestHarness('statepoint.1.h5')
+    harness.main()
diff --git a/tests/unit_tests/test_data_photon.py b/tests/unit_tests/test_data_photon.py
new file mode 100644
index 000000000..eecef73c4
--- /dev/null
+++ b/tests/unit_tests/test_data_photon.py
@@ -0,0 +1,138 @@
+#!/usr/bin/env python
+
+from collections import Mapping, Callable
+import os
+
+import numpy as np
+import pandas as pd
+import pytest
+import openmc.data
+
+
+_ENDF_DATA = os.environ['OPENMC_ENDF_DATA']
+
+
+@pytest.fixture(scope='module')
+def elements_endf():
+    """Dictionary of element ENDF data indexed by atomic symbol."""
+    elements = {'H': 1, 'O': 8, 'Al': 13, 'Cu': 29, 'Ag': 47, 'U': 92, 'Pu': 94}
+    data = {}
+    for symbol, Z in elements.items():
+        p_file = 'photoat-{:03}_{}_000.endf'.format(Z, symbol)
+        p_path = os.path.join(_ENDF_DATA, 'photoat', p_file)
+        a_file = 'atom-{:03}_{}_000.endf'.format(Z, symbol)
+        a_path = os.path.join(_ENDF_DATA, 'atomic_relax', a_file)
+        data[symbol] = openmc.data.IncidentPhoton.from_endf(p_path, a_path)
+    return data
+
+
+@pytest.fixture()
+def element(request, elements_endf):
+    """Element ENDF data"""
+    return elements_endf[request.param]
+
+
+@pytest.mark.parametrize(
+    'element, atomic_number', [
+        ('Al', 13),
+        ('Cu', 29),
+        ('Pu', 94)
+    ],
+    indirect=['element']
+)
+def test_attributes(element, atomic_number):
+    assert element.atomic_number == atomic_number
+
+
+@pytest.mark.parametrize(
+    'element, subshell, binding_energy, num_electrons', [
+        ('H', 'K', 13.61, 1.0),
+        ('O', 'L3', 14.15, 2.67),
+        ('U', 'P2', 34.09, 2.0)
+    ],
+    indirect=['element']
+)
+def test_atomic_relaxation(element, subshell, binding_energy, num_electrons):
+    atom_relax = element.atomic_relaxation
+    assert isinstance(atom_relax, openmc.data.photon.AtomicRelaxation)
+    assert subshell in atom_relax.subshells
+    assert atom_relax.binding_energy[subshell] == binding_energy
+    assert atom_relax.num_electrons[subshell] == num_electrons
+
+
+@pytest.mark.parametrize('element', ['Al', 'Cu', 'Pu'], indirect=True)
+def test_transitions(element):
+    transitions = element.atomic_relaxation.transitions
+    assert transitions
+    assert isinstance(transitions, Mapping)
+    for matrix in transitions.values():
+        assert isinstance(matrix, pd.core.frame.DataFrame)
+        assert len(matrix.columns) == 4
+        assert sum(matrix['probability']) == pytest.approx(1.0)
+
+
+@pytest.mark.parametrize('element', ['H', 'Al', 'Ag'], indirect=True)
+def test_bremsstrahlung(element):
+    brems = element.bremsstrahlung
+    assert isinstance(brems, Mapping)
+    assert np.all(np.diff(brems['electron_energy']) > 0.0)
+    assert np.all(np.diff(brems['photon_energy']) > 0.0)
+    assert brems['photon_energy'][0] == 0.0
+    assert brems['photon_energy'][-1] == 1.0
+    assert brems['dcs'].shape == (200, 30)
+
+
+@pytest.mark.parametrize(
+    'element, n_shell', [
+        ('H', 1),
+        ('O', 3),
+        ('Al', 5)
+    ],
+    indirect=['element']
+)
+def test_compton_profiles(element, n_shell):
+    profile = element.compton_profiles
+    assert profile
+    assert isinstance(profile, Mapping)
+    assert all(isinstance(x, Callable) for x in profile['J'])
+    assert all(len(x) == n_shell for x in profile.values())
+
+
+@pytest.mark.parametrize(
+    'element, reaction', [
+        ('Cu', 541),
+        ('Ag', 502),
+        ('Pu', 504)
+    ],
+    indirect=['element']
+)
+def test_reactions(element, reaction):
+    reactions = element.reactions
+    assert all(isinstance(x, openmc.data.PhotonReaction) for x in reactions.values())
+    assert reaction in reactions
+    with pytest.raises(KeyError):
+        reactions[18]
+
+
+@pytest.mark.parametrize(
+    'element, I', [
+        ('H', 19.2),
+        ('O', 95.0),
+        ('U', 890.0)
+    ],
+    indirect=['element']
+)
+def test_stopping_powers(element, I):
+    stopping_powers = element.stopping_powers
+    assert isinstance(stopping_powers, Mapping)
+    assert stopping_powers['I'] == I
+    assert np.all(np.diff(stopping_powers['energy']) > 0.0)
+    assert len(stopping_powers['s_collision']) == 200
+    assert len(stopping_powers['s_radiative']) == 200
+
+
+@pytest.mark.parametrize('element', ['Pu'], indirect=True)
+def test_export_to_hdf5(tmpdir, element):
+    filename = str(tmpdir.join('tmp.h5'))
+    element.export_to_hdf5(filename)
+    assert os.path.exists(filename)
diff --git a/tools/ci/travis-before-script.sh b/tools/ci/travis-before-script.sh
index d0df06f2f..bbb34358b 100755
--- a/tools/ci/travis-before-script.sh
+++ b/tools/ci/travis-before-script.sh
@@ -7,11 +7,12 @@ sh -e /etc/init.d/xvfb start
 
 # Download NNDC HDF5 data
 if [[ ! -e $HOME/nndc_hdf5/cross_sections.xml ]]; then
-    wget https://anl.box.com/shared/static/a6sw2cep34wlz6b9i9jwiotaqoayxcxt.xz -O - | tar -C $HOME -xvJ
+    wget https://anl.box.com/shared/static/na85do11dfh0lb9utye2il5o6yaxx8hi.xz -O - | tar -C $HOME -xvJ
 fi
 
 # Download ENDF/B-VII.1 distribution
-if [[ ! -d $HOME/endf-b-vii.1/neutrons ]]; then
+ENDF=$HOME/endf-b-vii.1/
+if [[ ! -d $ENDF/neutrons || ! -d $ENDF/photoat || ! -d $ENDF/atomic_relax ]]; then
     wget https://anl.box.com/shared/static/4kd2gxnf4gtk4w1c8eua5fsua22kvgjb.xz -O - | tar -C $HOME -xvJ
 fi
 

From 7dcd6239ebf8e447068b4781c26496cbbc0c890f Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 5 Jul 2018 15:32:33 -0500
Subject: [PATCH 60/68] Updated some documentation.

---
 docs/source/io_formats/nuclear_data.rst |  2 +-
 docs/source/methods/photon_physics.rst  | 49 +++++++++++++++++++------
 docs/source/pythonapi/base.rst          |  1 +
 docs/source/usersguide/scripts.rst      | 40 +++++++++++++++++---
 4 files changed, 75 insertions(+), 17 deletions(-)

diff --git a/docs/source/io_formats/nuclear_data.rst b/docs/source/io_formats/nuclear_data.rst
index 68019a875..9bc9d295b 100644
--- a/docs/source/io_formats/nuclear_data.rst
+++ b/docs/source/io_formats/nuclear_data.rst
@@ -179,7 +179,7 @@ Incident Photon Data
 
 **/<element>/stopping_powers/**
 
-:Datasets: - **density_effect** (*double[]*) -- Density effect parameter
+:Datasets: - **I** (*double*) -- Mean excitation energy in [eV]
            - **energy** (*double[]*) -- Energies in [eV]
            - **s_collision** (*double[]*) -- Collisiong stopping power in [eV-cm\ :sup:`2`\ /g]
            - **s_radiative** (*double[]*) -- Radiative stopping power in [eV-cm\ :sup:`2`\ /g]
diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst
index 43696f0a1..836c854b0 100644
--- a/docs/source/methods/photon_physics.rst
+++ b/docs/source/methods/photon_physics.rst
@@ -16,7 +16,10 @@ de-excitation of these atoms can result in the emission of electrons and
 photons. Electrons themselves also can produce photons by means of
 bremsstrahlung radiation.
 
-------------------------------
+-------------------
+Photon Interactions
+-------------------
+
 Coherent (Rayleigh) Scattering
 ------------------------------
 
@@ -56,7 +59,7 @@ accounts for `anomalous scattering`_ which can occur near absorption edges. In a
 Monte Carlo simulation, when coherent scattering occurs, we only need to sample
 the scattering angle using the differential cross section in :eq:`coherent-xs`
 since the energy of the photon does not change. In OpenMC, anomalous scattering
-is ignored such that differential cross section comes
+is ignored such that differential cross section becomes
 
 .. math::
     :label: coherent-xs-openmc
@@ -147,7 +150,6 @@ section. The complete algorithm is as follows:
 6. If :math:`\xi_2 < (1 + \mu^2)/2`, accept :math:`\mu`. Otherwise, repeat the
    sampling at step 3.
 
--------------------------------
 Incoherent (Compton) Scattering
 -------------------------------
 
@@ -207,24 +209,49 @@ the form factor. As in other codes, `Kahn's rejection method`_ is used for
    from step 1.
 
 Doppler Energy Broadening
--------------------------
++++++++++++++++++++++++++
 
 LA-UR-04-0487_ and LA-UR-04-0488_
 
---------------------
 Photoelectric Effect
 --------------------
 
+
+Pair Production
+---------------
+
+
+-------------------
+Secondary Processes
+-------------------
+
+New photons may be produced in secondary processes related to the main photon
+interactions discussed above. A Compton-scattered photon transfers a portion of
+its energy to the kinetic energy of the recoil electron, which in turn may lose
+the energy as bremsstrahlung radiation. The vacancy left in the shell by the
+ejected electron is filled through atomic relaxation, creating a shower of
+electrons and fluorescence photons. Similarly, the vacancy left by the electron
+emitted in the photoelectric effect is filled through atomic relaxation. Pair
+production generates an electron and a positron, both of which can emit
+bremsstrahlung radiation before the positron eventually collides with an
+electron, resulting in annihilation of the pair and the creation of two
+additional photons.
+
 Atomic Relaxation
 -----------------
 
----------------
-Pair Production
----------------
 
----------------------------
-Thick-target Bremsstrahlung
----------------------------
+Electron-Positron Annihilation
+------------------------------
+
+
+Bremsstrahlung
+--------------
+
+
+Thick-Target Bremsstrahlung Approximation
++++++++++++++++++++++++++++++++++++++++++
+
 
 .. _Koblinger: http://www.tandfonline.com/doi/abs/10.13182/NSE75-A26646
 
diff --git a/docs/source/pythonapi/base.rst b/docs/source/pythonapi/base.rst
index ef692755d..b9eb7033f 100644
--- a/docs/source/pythonapi/base.rst
+++ b/docs/source/pythonapi/base.rst
@@ -122,6 +122,7 @@ Constructing Tallies
    openmc.SpatialLegendreFilter
    openmc.SphericalHarmonicsFilter
    openmc.ZernikeFilter
+   openmc.ParticleFilter
    openmc.Mesh
    openmc.Trigger
    openmc.TallyDerivative
diff --git a/docs/source/usersguide/scripts.rst b/docs/source/usersguide/scripts.rst
index f007c67fd..29072622a 100644
--- a/docs/source/usersguide/scripts.rst
+++ b/docs/source/usersguide/scripts.rst
@@ -166,12 +166,31 @@ ENDF/B-VII.1. It has the following optional arguments:
 ``openmc-get-nndc-data``
 ------------------------
 
-This script downloads `ENDF/B-VII.1 ACE data
-<http://www.nndc.bnl.gov/endf/b7.1/acefiles.html>`_ from NNDC and converts it to
-an HDF5 library for use with OpenMC. This script has the following optional
-arguments:
+This script downloads `ENDF/B-VII.1
+<http://www.nndc.bnl.gov/endf/b7.1/acefiles.html>`_ incident neutron ACE data
+and incident photon ENDF data from NNDC and converts it to an HDF5 library for
+use with OpenMC. This script has the following optional arguments:
 
--b, --batch     Suppress standard in
+-b, --batch
+    Suppress standard in
+
+-n, --neutron_only
+    Whether to exclude photon interaction/atomic data
+
+--------------------------
+``openmc-get-photon-data``
+--------------------------
+
+This script downloads `ENDF/B-VII.1 <http://www.nndc.bnl.gov/endf/b7.1/zips/>`_
+ENDF data from NNDC for photo-atomic and atomic relaxation sublibraries and
+converts it to an HDF5 library for use with photon transport in OpenMC. This
+script has the following optional arguments:
+
+-b, --batch
+    Suppress standard in
+
+-c, --cross-sections
+    cross_sections.xml file to append libraries to
 
 -----------------------
 ``openmc-make-compton``
@@ -182,6 +201,17 @@ Compton profile data using an existing data library from `Geant4
 <http://geant4.cern.ch/>`_. Note that OpenMC includes this data file by default
 so it should not be necessary in practice to generate it yourself.
 
+-------------------------------
+``openmc-make-stopping-powers``
+-------------------------------
+
+This script generates an HDF5 file called ``stopping_power.h5`` that contains
+radiative and collision stopping powers and mean excitation energy pulled from
+the `NIST ESTAR database
+<https://physics.nist.gov/PhysRefData/Star/Text/ESTAR.html>`_. Note that OpenMC
+includes this data file by default so it should not be necessary in practice to
+generate it yourself.
+
 .. _scripts_plot:
 
 --------------------------

From 4ebeb737ab7310d8f36bda7d4e2f371b999d0b31 Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 5 Jul 2018 23:25:42 -0500
Subject: [PATCH 61/68] Address @paulromano comments in #1023

---
 openmc/data/endf.py                           |  5 ++-
 openmc/data/photon.py                         | 35 ++++++++-------
 scripts/openmc-get-nndc-data                  |  5 +--
 scripts/openmc-get-photon-data                | 43 ++++++++++++++++---
 scripts/openmc-make-compton                   |  5 +--
 src/material_header.F90                       | 11 +----
 src/math_functions.cpp                        | 13 +++---
 src/math_functions.h                          | 22 +++++-----
 .../photon_source/inputs_true.dat             |  4 ++
 tests/regression_tests/photon_source/test.py  | 20 ++++-----
 tools/ci/travis-before-script.sh              |  2 +-
 11 files changed, 95 insertions(+), 70 deletions(-)

diff --git a/openmc/data/endf.py b/openmc/data/endf.py
index aac40b3c9..bab3190ce 100644
--- a/openmc/data/endf.py
+++ b/openmc/data/endf.py
@@ -24,8 +24,9 @@ from openmc.stats.univariate import Uniform, Tabular, Legendre
 
 _LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
             4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
-            31: 'INDL/V', 32: 'INDL/A', 33: 'FENDL', 34: 'IRDF',
-            35: 'BROND', 36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
+            17: 'TENDL', 18: 'ROSFOND', 21: 'SG-21', 31: 'INDL/V',
+            32: 'INDL/A', 33: 'FENDL', 34: 'IRDF', 35: 'BROND',
+            36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
 
 _SUBLIBRARY = {
     0: 'Photo-nuclear data',
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 4fdc60579..4ed6ef8c8 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -105,6 +105,7 @@ _STOPPING_POWERS = {}
 # for each element are in a 2D array with shape (n, k) stored on the key 'Z'.
 _BREMSSTRAHLUNG = {}
 
+
 class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
 
@@ -328,7 +329,7 @@ class AtomicRelaxation(EqualityMixin):
 
 
 class IncidentPhoton(EqualityMixin):
-    """Photon interaction data.
+    r"""Photon interaction data.
 
     This class stores photo-atomic, photo-nuclear, atomic relaxation,
     Compton profile, stopping power, and bremsstrahlung data assembled from
@@ -350,9 +351,9 @@ class IncidentPhoton(EqualityMixin):
         Atomic relaxation data
     bremsstrahlung : dict
         Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
-        (incident electron kinetic energy values in eV), 'photon_energy'
+        (incident electron kinetic energy values in [eV]), 'photon_energy'
         (ratio of the energy of the emitted photon to the incident electron
-        kinetic energy), and 'dcs' (cross sectin values in mb). The cross
+        kinetic energy), and 'dcs' (cross sectin values in [b]). The cross
         sections are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`,
         where :math:`E_k` is the energy of the emitted photon.
     compton_profiles : dict
@@ -366,10 +367,10 @@ class IncidentPhoton(EqualityMixin):
         Contains the cross sections for each photon reaction. The keys are MT
         values and the values are instances of :class:`PhotonReaction`.
     stopping_powers : dict
-        Dictionary of stopping power data with keys 'energy' (in eV), 'I' (mean
+        Dictionary of stopping power data with keys 'energy' (in [eV]), 'I' (mean
         excitation energy), 's_collision' (collision stopping power in
-        eV cm:sup:`2`/g), and 's_radiative' (radiative stopping power in
-        eV cm:sup:`2`/g)
+        [eV cm\ :sup:`2`/g]), and 's_radiative' (radiative stopping power in
+        [eV cm\ :sup:`2`/g])
     summed_reactions : collections.OrderedDict
         Contains summed cross sections. The keys are MT values and the values
         are instances of :class:`PhotonReaction`.
@@ -587,13 +588,13 @@ class IncidentPhoton(EqualityMixin):
                 _STOPPING_POWERS['energy'] = f['energy'].value*EV_PER_MEV
                 for i in range(1, 99):
                     group = f['{:03}'.format(i)]
-                    _STOPPING_POWERS[i] = {'I': group.attrs['I'],
-                                           's_collision': group['s_collision'].value,
-                                           's_radiative': group['s_radiative'].value}
 
                     # Units are in MeV cm^2/g; convert to eV cm^2/g
-                    _STOPPING_POWERS[i]['s_collision'] *= EV_PER_MEV
-                    _STOPPING_POWERS[i]['s_radiative'] *= EV_PER_MEV
+                    _STOPPING_POWERS[i] = {
+                        'I': group.attrs['I'],
+                        's_collision': group['s_collision'].value*EV_PER_MEV,
+                        's_radiative': group['s_radiative'].value*EV_PER_MEV
+                    }
 
         # Add stopping power data
         if Z < 99:
@@ -616,8 +617,9 @@ class IncidentPhoton(EqualityMixin):
             # Index in data
             p = 39
 
-            # Get log of incident electron kinetic energy values, used for cubic
-            # spline interpolation in log energy. Units are in MeV, so convert to eV.
+            # Get log of incident electron kinetic energy values, used for
+            # cubic spline interpolation in log energy. Units are in MeV, so
+            # convert to eV.
             logx = np.log(np.fromiter(brem[p:p+n], float, n)*EV_PER_MEV)
             p += n
 
@@ -628,9 +630,10 @@ class IncidentPhoton(EqualityMixin):
             for i in range(1, 101):
                 dcs = np.empty([len(log_energy), k])
 
-                # Get the scaled cross section values for each electron energy and
-                # reduced photon energy for this Z
-                y = np.reshape(np.fromiter(brem[p:p+n*k], float, n*k), (n, k))
+                # Get the scaled cross section values for each electron energy
+                # and reduced photon energy for this Z. Units are in mb, so
+                # convert to b.
+                y = np.reshape(np.fromiter(brem[p:p+n*k], float, n*k), (n, k))*1.0e-3
                 p += k*n
 
                 for j in range(k):
diff --git a/scripts/openmc-get-nndc-data b/scripts/openmc-get-nndc-data
index 7a378b7fb..a84a9b282 100755
--- a/scripts/openmc-get-nndc-data
+++ b/scripts/openmc-get-nndc-data
@@ -54,10 +54,7 @@ for f in files:
     req = urlopen(url)
 
     # Get file size from header
-    if sys.version_info[0] < 3:
-        file_size = int(req.info().getheaders('Content-Length')[0])
-    else:
-        file_size = req.length
+    file_size = req.length
     downloaded = 0
 
     # Check if file already downloaded
diff --git a/scripts/openmc-get-photon-data b/scripts/openmc-get-photon-data
index 182fdf589..ae268a4cc 100755
--- a/scripts/openmc-get-photon-data
+++ b/scripts/openmc-get-photon-data
@@ -12,8 +12,7 @@ import shutil
 import zipfile
 import argparse
 from io import BytesIO
-
-import requests
+from urllib.request import urlopen
 
 import openmc.data
 
@@ -32,6 +31,7 @@ args = parser.parse_args()
 
 base_url = 'http://www.nndc.bnl.gov/endf/b7.1/zips/'
 files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
+block_size = 16384
 
 # ==============================================================================
 # DOWNLOAD FILES FROM NNDC SITE
@@ -39,13 +39,44 @@ files = ['ENDF-B-VII.1-photoat.zip', 'ENDF-B-VII.1-atomic_relax.zip']
 if not os.path.exists('photon_hdf5'):
     os.mkdir('photon_hdf5')
 
-
 for f in files:
     # Establish connection to URL
-    print('Downloading {}...'.format(f))
     url = base_url + f
-    r = requests.get(url, stream=True)
-    zipfile.ZipFile(BytesIO(r.content)).extractall()
+    req = urlopen(url)
+
+    # Get file size from header
+    file_size = req.length
+    downloaded = 0
+
+    # Check if file already downloaded
+    if os.path.exists(f):
+        if os.path.getsize(f) == file_size:
+            print('Skipping ' + f)
+            continue
+        else:
+            overwrite = input('Overwrite {}? ([y]/n) '.format(f))
+            if overwrite.lower().startswith('n'):
+                continue
+
+    # Copy file to disk
+    print('Downloading {}... '.format(f), end='')
+    with open(f, 'wb') as fh:
+        while True:
+            chunk = req.read(block_size)
+            if not chunk: break
+            fh.write(chunk)
+            downloaded += len(chunk)
+            status = '{0:10}  [{1:3.2f}%]'.format(
+                downloaded, downloaded * 100. / file_size)
+            print(status + chr(8)*len(status), end='')
+        print('')
+
+# ==============================================================================
+# EXTRACT FILES
+
+for f in files:
+    print('Extracting {0}...'.format(f))
+    zipfile.ZipFile(f).extractall()
 
 # ==============================================================================
 # GENERATE HDF5 DATA LIBRARY
diff --git a/scripts/openmc-make-compton b/scripts/openmc-make-compton
index 2591dce94..c4bd5b06b 100755
--- a/scripts/openmc-make-compton
+++ b/scripts/openmc-make-compton
@@ -20,10 +20,7 @@ block_size = 16384
 req = urlopen(base_url + filename)
 
 # Get file size from header
-if sys.version_info[0] < 3:
-    file_size = int(req.info().getheaders('Content-Length')[0])
-else:
-    file_size = req.length
+file_size = req.length
 downloaded = 0
 
 # Check if file already downloaded
diff --git a/src/material_header.F90 b/src/material_header.F90
index 1664f75e7..9efe932d4 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -735,11 +735,7 @@ contains
     mat => materials(i_material)
 
     ! Determine whether we are generating electron or positron data
-    if (particle == POSITRON) then
-      positron_ = .true.
-    else
-      positron_ = .false.
-    end if
+    positron_ = (particle == POSITRON)
 
     ! Get the size of the energy grids
     n_k = size(ttb_k_grid)
@@ -853,7 +849,7 @@ contains
         beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
 
         ! Compute the integrand of the PDF
-        f(j) = (1.0e-3_8 * x) / (beta**2 * stopping_power(j) * w)
+        f(j) = x / (beta**2 * stopping_power(j) * w)
       end do
 
       ! Number of points to integrate
@@ -913,9 +909,6 @@ contains
       this % yield = -500.0_8
     end where
 
-    deallocate(stopping_power_collision, stopping_power_radiative, &
-         stopping_power, dcs, f, z)
-
   end subroutine bremsstrahlung_init
 
 end module material_header
diff --git a/src/math_functions.cpp b/src/math_functions.cpp
index d89cd1152..3342e3a91 100644
--- a/src/math_functions.cpp
+++ b/src/math_functions.cpp
@@ -691,7 +691,7 @@ void broaden_wmp_polynomials_c(double E, double dopp, int n, double factors[]) {
 }
 
 
-void spline_c(int n, double x[], double y[], double z[])
+void spline_c(int n, const double x[], const double y[], double z[])
 {
   double c_new[n-1];
 
@@ -718,7 +718,8 @@ void spline_c(int n, double x[], double y[], double z[])
 }
 
 
-double spline_interpolate_c(int n, double x[], double y[], double z[], double xint)
+double spline_interpolate_c(int n, const double x[], const double y[],
+                            const double z[], double xint)
 {
   // Find the lower bounding index in x of xint
   int i = n - 1;
@@ -734,14 +735,12 @@ double spline_interpolate_c(int n, double x[], double y[], double z[], double xi
   double c = z[i]/2.0;
   double d = (z[i+1] - z[i])/(h*6.0);
 
-  double yint = y[i] + b*r + c*r*r + d*r*r*r;
-
-  return yint;
+  return y[i] + b*r + c*r*r + d*r*r*r;
 }
 
 
-double spline_integrate_c(int n, double x[], double y[], double z[], double xa,
-                          double xb)
+double spline_integrate_c(int n, const double x[], const double y[],
+                          const double z[], double xa, double xb)
 {
   // Find the lower bounding index in x of the lower limit of integration.
   int ia = n - 1;
diff --git a/src/math_functions.h b/src/math_functions.h
index 2e92039c0..566e68ea6 100644
--- a/src/math_functions.h
+++ b/src/math_functions.h
@@ -157,15 +157,15 @@ extern "C" void broaden_wmp_polynomials_c(double E, double dopp, int n,
 //! used in any subsequent calls to spline_interpolate or spline_integrate for
 //! the same set of x and y values.
 //!
-//! @param n  Number of points
-//! @param x  Values of the independent variable, which must be strictly
+//! @param n       Number of points
+//! @param x       Values of the independent variable, which must be strictly
 //!   increasing.
-//! @param y  Values of the dependent variable.
-//! @param z  The second derivative of the interpolating function at each value
-//!   of x.
+//! @param y       Values of the dependent variable.
+//! @param[out] z  The second derivative of the interpolating function at each
+//!   value of x.
 //==============================================================================
 
-extern "C" void spline_c(int n, double x[], double y[], double z[]);
+extern "C" void spline_c(int n, const double x[], const double y[], double z[]);
 
 //==============================================================================
 //! Determine the cubic spline interpolated y-value for a given x-value.
@@ -180,8 +180,8 @@ extern "C" void spline_c(int n, double x[], double y[], double z[]);
 //! @result      Interpolated value
 //==============================================================================
 
-extern "C" double spline_interpolate_c(int n, double x[], double y[], double z[],
-                                       double xint);
+extern "C" double spline_interpolate_c(int n, const double x[], const double y[],
+                                       const double z[], double xint);
 
 //==============================================================================
 //! Evaluate the definite integral of the interpolating cubic spline between
@@ -198,8 +198,8 @@ extern "C" double spline_interpolate_c(int n, double x[], double y[], double z[]
 //! @result    Integral
 //==============================================================================
 
-extern "C" double spline_integrate_c(int n, double x[], double y[], double z[],
-                                     double xa, double xb);
+extern "C" double spline_integrate_c(int n, const double x[], const double y[],
+                                     const double z[], double xa, double xb);
 
 } // namespace openmc
-#endif // MATH_FUNCTIONS_H
\ No newline at end of file
+#endif // MATH_FUNCTIONS_H
diff --git a/tests/regression_tests/photon_source/inputs_true.dat b/tests/regression_tests/photon_source/inputs_true.dat
index 56ef025e7..425738a47 100644
--- a/tests/regression_tests/photon_source/inputs_true.dat
+++ b/tests/regression_tests/photon_source/inputs_true.dat
@@ -35,7 +35,11 @@
 </settings>
 <?xml version='1.0' encoding='utf-8'?>
 <tallies>
+  <filter id="1" type="particle">
+    <bins>2</bins>
+  </filter>
   <tally id="1">
+    <filters>1</filters>
     <scores>flux</scores>
   </tally>
 </tallies>
diff --git a/tests/regression_tests/photon_source/test.py b/tests/regression_tests/photon_source/test.py
index f278e0c27..30961ab5a 100644
--- a/tests/regression_tests/photon_source/test.py
+++ b/tests/regression_tests/photon_source/test.py
@@ -19,9 +19,7 @@ class SourceTestHarness(PyAPITestHarness):
         inside_sphere = openmc.Cell()
         inside_sphere.region = -sphere
         inside_sphere.fill = mat
-        root = openmc.Universe()
-        root.add_cell(inside_sphere)
-        geometry = openmc.Geometry(root)
+        geometry = openmc.Geometry([inside_sphere])
         geometry.export_to_xml()
  
         source = openmc.Source()
@@ -40,20 +38,22 @@ class SourceTestHarness(PyAPITestHarness):
         settings.source = source
         settings.export_to_xml()
  
+        particle_filter = openmc.ParticleFilter('photon')
         tally = openmc.Tally()
+        tally.filters = [particle_filter]
         tally.scores = ['flux']
         tallies = openmc.Tallies([tally])
         tallies.export_to_xml()
 
     def _get_results(self):
-        sp = openmc.StatePoint(self._sp_name)
-        outstr = ''
-        t = sp.get_tally()
-        outstr += 'tally {}:\n'.format(t.id)
-        outstr += 'sum = {:12.6E}\n'.format(t.sum[0, 0, 0])
-        outstr += 'sum_sq = {:12.6E}\n'.format(t.sum_sq[0, 0, 0])
+        with openmc.StatePoint(self._sp_name) as sp:
+            outstr = ''
+            t = sp.get_tally()
+            outstr += 'tally {}:\n'.format(t.id)
+            outstr += 'sum = {:12.6E}\n'.format(t.sum[0, 0, 0])
+            outstr += 'sum_sq = {:12.6E}\n'.format(t.sum_sq[0, 0, 0])
 
-        return outstr
+            return outstr
 
 
 def test_source():
diff --git a/tools/ci/travis-before-script.sh b/tools/ci/travis-before-script.sh
index bbb34358b..64611f794 100755
--- a/tools/ci/travis-before-script.sh
+++ b/tools/ci/travis-before-script.sh
@@ -13,7 +13,7 @@ fi
 # Download ENDF/B-VII.1 distribution
 ENDF=$HOME/endf-b-vii.1/
 if [[ ! -d $ENDF/neutrons || ! -d $ENDF/photoat || ! -d $ENDF/atomic_relax ]]; then
-    wget https://anl.box.com/shared/static/4kd2gxnf4gtk4w1c8eua5fsua22kvgjb.xz -O - | tar -C $HOME -xvJ
+    wget https://anl.box.com/shared/static/yw7xe3k9gbps0e6muyf0cg134tq0punw.xz -O - | tar -C $HOME -xvJ
 fi
 
 # Download multipole library

From 899c1107db9906c551912f9f9d60c3101c75e12a Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 6 Jul 2018 07:17:57 -0500
Subject: [PATCH 62/68] Fixed link to data tarball

---
 tools/ci/travis-before-script.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tools/ci/travis-before-script.sh b/tools/ci/travis-before-script.sh
index 64611f794..bbb34358b 100755
--- a/tools/ci/travis-before-script.sh
+++ b/tools/ci/travis-before-script.sh
@@ -13,7 +13,7 @@ fi
 # Download ENDF/B-VII.1 distribution
 ENDF=$HOME/endf-b-vii.1/
 if [[ ! -d $ENDF/neutrons || ! -d $ENDF/photoat || ! -d $ENDF/atomic_relax ]]; then
-    wget https://anl.box.com/shared/static/yw7xe3k9gbps0e6muyf0cg134tq0punw.xz -O - | tar -C $HOME -xvJ
+    wget https://anl.box.com/shared/static/4kd2gxnf4gtk4w1c8eua5fsua22kvgjb.xz -O - | tar -C $HOME -xvJ
 fi
 
 # Download multipole library

From d29923f6bff3dd14fc882268fc8e94bb2f0d7f8a Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Mon, 9 Jul 2018 21:33:48 -0500
Subject: [PATCH 63/68] Address #1023 comments

---
 docs/source/io_formats/nuclear_data.rst |  4 +-
 docs/source/methods/photon_physics.rst  | 62 ++++++++++++++-----------
 openmc/data/photon.py                   | 11 +++--
 src/constants.F90                       |  2 +-
 src/input_xml.F90                       |  2 +-
 src/material_header.F90                 |  4 +-
 src/photon_physics.F90                  | 28 +++++------
 src/physics.F90                         | 16 +++----
 src/tallies/tally.F90                   |  1 -
 9 files changed, 69 insertions(+), 61 deletions(-)

diff --git a/docs/source/io_formats/nuclear_data.rst b/docs/source/io_formats/nuclear_data.rst
index 9bc9d295b..c5d8ac347 100644
--- a/docs/source/io_formats/nuclear_data.rst
+++ b/docs/source/io_formats/nuclear_data.rst
@@ -181,7 +181,7 @@ Incident Photon Data
 
 :Datasets: - **I** (*double*) -- Mean excitation energy in [eV]
            - **energy** (*double[]*) -- Energies in [eV]
-           - **s_collision** (*double[]*) -- Collisiong stopping power in [eV-cm\ :sup:`2`\ /g]
+           - **s_collision** (*double[]*) -- Collision stopping power in [eV-cm\ :sup:`2`\ /g]
            - **s_radiative** (*double[]*) -- Radiative stopping power in [eV-cm\ :sup:`2`\ /g]
 
 **/<element>/subshells/**
@@ -199,7 +199,7 @@ Incident Photon Data
 
              :Attributes:
                           - **threshold_idx** (*int*) -- Index on the energy
-                            grid that the reaction threshold
+                            grid of the reaction threshold
 
 -------------------------------
 Thermal Neutron Scattering Data
diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst
index 836c854b0..bf4892a78 100644
--- a/docs/source/methods/photon_physics.rst
+++ b/docs/source/methods/photon_physics.rst
@@ -5,7 +5,7 @@ Photon Physics
 ==============
 
 Photons, being neutral particles, behave much in the same manner as neutrons,
-traveling in straight lines and experiencing occassional collisions which change
+traveling in straight lines and experiencing occasional collisions which change
 their energy and direction. Photons undergo four basic interactions as they pass
 through matter: coherent (Rayleigh) scattering, incoherent (Compton) scattering,
 photoelectric effect, and pair/triplet production. Photons with energy in the
@@ -31,11 +31,11 @@ cross section is
 .. math::
     :label: thomson
 
-    \frac{d\sigma}{d\mu} = \pi r_0^2 ( 1 + \mu^2 )
+    \frac{d\sigma}{d\mu} = \pi r_e^2 ( 1 + \mu^2 )
 
-where :math:`\mu` is the cosine of the scattering angle and :math:`r_0` is the
-classical radius of the electron. Thomson scattering can generally occur when
-the photon energy is much less than rest mass energy of the particle.
+where :math:`\mu` is the cosine of the scattering angle and :math:`r_e` is the
+classical electron radius. Thomson scattering can generally occur when the
+photon energy is much less than the rest mass energy of the particle.
 
 In practice, most elastic scattering of photons off electrons happens not with
 free electrons but those bound in atoms. This process is known as Rayleigh
@@ -50,30 +50,33 @@ The differential cross section for Rayleigh scattering is given by
 .. math::
     :label: coherent-xs
 
-    \frac{d\sigma(E,E',\mu)}{d\mu} = \pi r_0^2 ( 1 + \mu^2 ) \left [ ( F(x, Z) +
-    F'(E) )^2 + F''(E)^2 \right ]
+    \frac{d\sigma(E,E',\mu)}{d\mu} &= \pi r_e^2 ( 1 + \mu^2 )~\left| F(x,Z)
+                                      + F' + iF'' \right|^2 \\
+                                   &= \pi r_e^2 ( 1 + \mu^2 ) \left [ ( F(x,Z)
+                                      + F'(E) )^2 + F''(E)^2 \right ]
 
 where :math:`F(x,Z)` is a form factor as a function of the momentum transfer
-:math:`x` and the atomic number :math:`Z` and :math:`F' + iF''` is a factor that
-accounts for `anomalous scattering`_ which can occur near absorption edges. In a
-Monte Carlo simulation, when coherent scattering occurs, we only need to sample
-the scattering angle using the differential cross section in :eq:`coherent-xs`
-since the energy of the photon does not change. In OpenMC, anomalous scattering
-is ignored such that differential cross section becomes
+:math:`x` and the atomic number :math:`Z` and the term :math:`F' + iF''`
+accounts for `anomalous scattering`_ which can occur near absorption edges. In
+a Monte Carlo simulation, when coherent scattering occurs, we only need to
+sample the scattering angle using the differential cross section in
+:eq:`coherent-xs` since the energy of the photon does not change. In OpenMC,
+anomalous scattering is ignored such that the differential cross section
+becomes
 
 .. math::
     :label: coherent-xs-openmc
 
-    \frac{d\sigma(E,E',\mu)}{d\mu} = \pi r_0^2 ( 1 + \mu^2 ) F(x, Z)^2
+    \frac{d\sigma(E,E',\mu)}{d\mu} = \pi r_e^2 ( 1 + \mu^2 ) F(x, Z)^2
 
-To construct a proper probability density, we need to normalize the differential
-cross section in :eq:`coherent-xs-openmc` by the integrated coherent scattering
-cross section:
+To construct a proper probability density, we need to normalize the
+differential cross section in :eq:`coherent-xs-openmc` by the integrated
+coherent scattering cross section:
 
 .. math::
     :label: coherent-pdf-1
 
-    p(\mu) d\mu = \frac{\pi r_0^2}{\sigma(E)} ( 1 + \mu^2 ) F(x, Z)^2 d\mu.
+    p(\mu) d\mu = \frac{\pi r_e^2}{\sigma(E)} ( 1 + \mu^2 ) F(x, Z)^2 d\mu.
 
 Since the form factor is given in terms of the momentum transfer, it is more
 convenient to change variables of the probability density to :math:`x^2`. The
@@ -84,23 +87,24 @@ momentum transfer is traditionally expressed as
 
     x = \kappa \alpha \sqrt{1 - \mu}
 
-where the coefficient :math:`\kappa` can be shown to be
+where :math:`\alpha` is the ratio of the photon energy to the electron rest
+mass, and the coefficient :math:`\kappa` can be shown to be
 
 .. math::
     :label: kappa
 
     \kappa = \frac{m_e c^2}{\sqrt{2}hc} \approx 29.14329,
 
-:math:`m_e` is the mass of the electron, :math:`c` is the speed of light
+where :math:`m_e` is the mass of the electron, :math:`c` is the speed of light
 in a vacuum, and :math:`h` is Planck's constant. Using :eq:`momentum-transfer`,
-we have that :math:`\mu = 1 - [x/(\kappa\alpha)]^2` and :math:`d\mu/dx^2 =
+we have :math:`\mu = 1 - [x/(\kappa\alpha)]^2` and :math:`d\mu/dx^2 =
 -1/(\kappa\alpha)^2`. The probability density in :math:`x^2` is
 
 .. math::
     :label: coherent-pdf-x2
 
     p(x^2) dx^2 = p(\mu) \left | \frac{d\mu}{dx^2} \right | dx^2 = \frac{2\pi
-    r_0^2 A(\bar{x}^2,Z)}{(\kappa\alpha)^2 \sigma(E)} \left (
+    r_e^2 A(\bar{x}^2,Z)}{(\kappa\alpha)^2 \sigma(E)} \left (
     \frac{1 + \mu^2}{2} \right ) \left ( \frac{F(x, Z)^2}{A(\bar{x}^2, Z)} \right ) dx^2
 
 where :math:`\bar{x}` is the maximum value of :math:`x` that occurs for
@@ -116,7 +120,7 @@ and :math:`A(x^2, Z)` is the integral of the square of the form factor:
 .. math::
     :label: coherent-int-ff
 
-    A(x^2, Z) = \int_0^{x^2} F(\chi, Z)^2 d\chi^2.
+    A(x^2, Z) = \int_0^{x^2} F(x,Z)^2 dx^2.
 
 As you see, we have multiplied and divided the probability density by the
 integral of the squared form factor so that the density in :eq:`coherent-pdf-x2`
@@ -127,7 +131,7 @@ run-time to do a table search on the cumulative distribution function:
 .. math::
     :label: coherent-form-factor-cdf
 
-    \frac{\int_0^{x^2} F(\chi,Z)^2 d\chi^2}{\int_0^{\bar{x}^2} F(x,Z)^2 dx^2}
+    \frac{\int_0^{x^2} F(x,Z)^2 dx^2}{\int_0^{\bar{x}^2} F(x,Z)^2 dx^2}
 
 Once a trial :math:`x^2` value has been selected, we can calculate :math:`\mu`
 and perform rejection sampling using the Thomson scattering differential cross
@@ -162,7 +166,7 @@ the two authors who discovered it:
 .. math::
     :label: klein-nishina
 
-    \frac{d\sigma_{KN}}{d\mu} = \pi r_0^2 \left ( \frac{\alpha'}{\alpha} \right
+    \frac{d\sigma_{KN}}{d\mu} = \pi r_e^2 \left ( \frac{\alpha'}{\alpha} \right
     ) \left [ \frac{\alpha'}{\alpha} + \frac{\alpha}{\alpha'} + \mu^2 - 1 \right
     ]
 
@@ -188,7 +192,7 @@ differential cross section for incoherent scattering is given by
 .. math::
     :label: incoherent-xs
 
-    \frac{d\sigma}{d\mu} = \frac{d\sigma_{KN}}{d\mu} S(x,Z) = \pi r_0^2 \left (
+    \frac{d\sigma}{d\mu} = \frac{d\sigma_{KN}}{d\mu} S(x,Z) = \pi r_e^2 \left (
     \frac{\alpha'}{\alpha} \right )^2 \left [ \frac{\alpha'}{\alpha} +
     \frac{\alpha}{\alpha'} + \mu^2 - 1 \right ] S(x,Z)
 
@@ -213,6 +217,10 @@ Doppler Energy Broadening
 
 LA-UR-04-0487_ and LA-UR-04-0488_
 
+Compton Electrons
++++++++++++++++++
+
+
 Photoelectric Effect
 --------------------
 
@@ -253,7 +261,7 @@ Thick-Target Bremsstrahlung Approximation
 +++++++++++++++++++++++++++++++++++++++++
 
 
-.. _Koblinger: http://www.tandfonline.com/doi/abs/10.13182/NSE75-A26646
+.. _Koblinger: https://doi.org/10.13182/NSE75-A26663
 
 .. _anomalous scattering: http://pd.chem.ucl.ac.uk/pdnn/diff1/anomscat.htm
 
diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index 4ed6ef8c8..f0d8a2f02 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -110,10 +110,11 @@ class AtomicRelaxation(EqualityMixin):
     """Atomic relaxation data.
 
     This class stores the binding energy, number of electrons, and electron
-    transitions possible from ioniziation for each subshell with an atom. All of
-    the data originates from an ENDF-6 atomic relaxation sub-library
-    (NSUB=6). Instances of this class are not normally instantiated directly but
-    rather created using the factory method :math:`AtomicRelaxation.from_endf`.
+    transitions possible from ioniziation for each electron subshell of an
+    atom. All of the data originates from an ENDF-6 atomic relaxation
+    sub-library (NSUB=6). Instances of this class are not normally instantiated
+    directly but rather created using the factory method
+    :math:`AtomicRelaxation.from_endf`.
 
     Parameters
     ----------
@@ -353,7 +354,7 @@ class IncidentPhoton(EqualityMixin):
         Dictionary of bremsstrahlung DCS data with keys 'electron_energy'
         (incident electron kinetic energy values in [eV]), 'photon_energy'
         (ratio of the energy of the emitted photon to the incident electron
-        kinetic energy), and 'dcs' (cross sectin values in [b]). The cross
+        kinetic energy), and 'dcs' (cross section values in [b]). The cross
         sections are in scaled form: :math:`(\beta^2/Z^2) E_k (d\sigma/dE_k)`,
         where :math:`E_k` is the energy of the emitted photon.
     compton_profiles : dict
diff --git a/src/constants.F90 b/src/constants.F90
index e1b298d5a..2ee5fb2cd 100644
--- a/src/constants.F90
+++ b/src/constants.F90
@@ -78,7 +78,7 @@ module constants
        MASS_NEUTRON     = 1.00866491588_8,   & ! mass of a neutron in amu
        MASS_NEUTRON_EV  = 939.5654133e6_8,   & ! mass of a neutron in eV/c^2
        MASS_PROTON      = 1.007276466879_8,  & ! mass of a proton in amu
-       MASS_ELECTRON    = 0.5109989461e6_8,  & ! electron mass energy equivalent in eV
+       MASS_ELECTRON_EV = 0.5109989461e6_8,  & ! electron mass energy equivalent in eV/c^2
        FINE_STRUCTURE   = 137.035999139_8,   & ! inverse fine structure constant
        PLANCK_C         = 1.2398419739062977e4_8,& ! Planck's constant times c in eV-Angstroms
        AMU              = 1.660539040e-27_8, & ! 1 amu in kg
diff --git a/src/input_xml.F90 b/src/input_xml.F90
index c66cc2660..b0831bd90 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -2610,7 +2610,7 @@ contains
               do l = 1, filt % n_bins
                 if (filt % particles(l) /= NEUTRON) then
                   call warning("Particle filter other than NEUTRON used with &
-                       &photon transport turn off. All tallies for particle &
+                       &photon transport turned off. All tallies for particle &
                        &type " // trim(to_str(filt % particles(l))) // " will have no scores")
                 end if
               end do
diff --git a/src/material_header.F90 b/src/material_header.F90
index 9efe932d4..03ecf69d9 100644
--- a/src/material_header.F90
+++ b/src/material_header.F90
@@ -809,7 +809,7 @@ contains
     ! Issy-les-Moulineaux, France (2011).
     if (positron_) then
       do i = 1, n_e
-        t = log(ONE + 1.0e6_8*ttb_e_grid(i)/(Z_eq_sq*MASS_ELECTRON))
+        t = log(ONE + 1.0e6_8*ttb_e_grid(i)/(Z_eq_sq*MASS_ELECTRON_EV))
         r = ONE - exp(-1.2359e-1_8*t + 6.1274e-2_8*t**2 - 3.1516e-2_8*t**3 + &
              7.7446e-3_8*t**4 - 1.0595e-3_8*t**5 + 7.0568e-5_8*t**6 - &
              1.808e-6_8*t**7)
@@ -846,7 +846,7 @@ contains
         x = x_l + (k - k_l) * (x_r - x_l) / (k_r - k_l)
 
         ! Ratio of the velocity of the charged particle to the speed of light
-        beta = sqrt(e*(e + TWO*MASS_ELECTRON)) / (e + MASS_ELECTRON)
+        beta = sqrt(e*(e + TWO*MASS_ELECTRON_EV)) / (e + MASS_ELECTRON_EV)
 
         ! Compute the integrand of the PDF
         f(j) = x / (beta**2 * stopping_power(j) * w)
diff --git a/src/photon_physics.F90 b/src/photon_physics.F90
index 79388a8ce..3a84a9a01 100644
--- a/src/photon_physics.F90
+++ b/src/photon_physics.F90
@@ -107,20 +107,20 @@ contains
       ! Note that the parameter used here does not correspond exactly to the
       ! momentum transfer q in ENDF-102 Eq. (27.2). Rather, this is the
       ! parameter as defined by Hubbell, where the actual data comes from
-      x = MASS_ELECTRON/PLANCK_C*alpha*sqrt(HALF*(ONE - mu))
+      x = MASS_ELECTRON_EV/PLANCK_C*alpha*sqrt(HALF*(ONE - mu))
 
       ! Calculate S(x, Z) and S(x_max, Z)
       form_factor_x = el % incoherent_form_factor % evaluate(x)
       if (form_factor_xmax == ZERO) then
         form_factor_xmax = el % incoherent_form_factor % evaluate(&
-             MASS_ELECTRON/PLANCK_C*alpha)
+             MASS_ELECTRON_EV/PLANCK_C*alpha)
       end if
 
       ! Perform rejection on form factor
       if (prn() < form_factor_x / form_factor_xmax) then
         if (use_doppler_) then
           call compton_doppler(el, alpha, mu, e_out, i_shell)
-          alpha_out = e_out/MASS_ELECTRON
+          alpha_out = e_out/MASS_ELECTRON_EV
         else
           i_shell = 0
         end if
@@ -168,16 +168,16 @@ contains
       e_b = el % binding_energy(i_shell)
 
       ! Determine p_z,max
-      e = alpha*MASS_ELECTRON
+      e = alpha*MASS_ELECTRON_EV
       if (e < e_b) then
-        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON_EV
         exit
       end if
 
       pz_max = -FINE_STRUCTURE*(e_b - (e - e_b)*alpha*(ONE - mu)) / &
            sqrt(TWO*e*(e - e_b)*(ONE - mu) + e_b**2)
       if (pz_max < ZERO) then
-        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON_EV
         exit
       end if
 
@@ -230,7 +230,7 @@ contains
 
       quad = b**2 - FOUR*a*c
       if (quad < 0) then
-        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON
+        e_out = alpha/(1 + alpha*(1 - mu))*MASS_ELECTRON_EV
         exit
       end if
       quad = sqrt(quad)
@@ -280,7 +280,7 @@ contains
 
     do
       ! Determine maximum value of x^2
-      x2_max = (MASS_ELECTRON/PLANCK_C*alpha)**2
+      x2_max = (MASS_ELECTRON_EV/PLANCK_C*alpha)**2
 
       ! Determine F(x^2_max, Z)
       F_max = el % coherent_int_form_factor % evaluate(x2_max)
@@ -517,20 +517,20 @@ contains
     end do
 
     ! Compute the kinetic energy of the electron and the positron
-    E_electron = (alpha*e - ONE)*MASS_ELECTRON
-    E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON
+    E_electron = (alpha*e - ONE)*MASS_ELECTRON_EV
+    E_positron = (alpha*(ONE - e) - ONE)*MASS_ELECTRON_EV
 
     ! Sample the scattering angle of the electron. The cosine of the polar
     ! angle of the direction relative to the incident photon is sampled from
     ! p(mu) = C/(1 - beta*mu)^2 using the inverse transform method.
-    beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON)) &
-         / (E_electron + MASS_ELECTRON)
+    beta = sqrt(E_electron*(E_electron + TWO*MASS_ELECTRON_EV)) &
+         / (E_electron + MASS_ELECTRON_EV)
     rn = TWO*prn() - ONE
     mu_electron = (rn + beta)/(rn*beta + ONE)
 
     ! Sample the scattering angle of the positron
-    beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON)) &
-         / (E_positron + MASS_ELECTRON)
+    beta = sqrt(E_positron*(E_positron + TWO*MASS_ELECTRON_EV)) &
+         / (E_positron + MASS_ELECTRON_EV)
     rn = TWO*prn() - ONE
     mu_positron = (rn + beta)/(rn*beta + ONE)
 
diff --git a/src/physics.F90 b/src/physics.F90
index 02872ef03..4f2196d7d 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -195,7 +195,7 @@ contains
     p % event_nuclide = i_element
 
     ! Calculate photon energy over electron rest mass equivalent
-    alpha = p % E/MASS_ELECTRON
+    alpha = p % E/MASS_ELECTRON_EV
 
     ! For tallying purposes, this routine might be called directly. In that
     ! case, we need to sample a reaction via the cutoff variable
@@ -226,7 +226,7 @@ contains
         end if
 
         ! Create Compton electron
-        E_electron = (alpha - alpha_out)*MASS_ELECTRON - e_b
+        E_electron = (alpha - alpha_out)*MASS_ELECTRON_EV - e_b
         mu_electron = (alpha - alpha_out*mu) &
              / sqrt(alpha**2 + alpha_out**2 - TWO*alpha*alpha_out*mu)
         phi = TWO*PI*prn()
@@ -241,7 +241,7 @@ contains
         end if
 
         phi = phi + PI
-        p % E = alpha_out*MASS_ELECTRON
+        p % E = alpha_out*MASS_ELECTRON_EV
         p % coord(1) % uvw = rotate_angle(p % coord(1) % uvw, mu, phi)
         p % event_MT = INCOHERENT
         return
@@ -274,8 +274,8 @@ contains
             SAMPLE_MU: do
               r = prn()
               if (FOUR * (ONE - r) * r >= prn()) then
-                rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON))&
-                     / (E_electron + MASS_ELECTRON)
+                rel_vel = sqrt(E_electron * (E_electron + TWO * MASS_ELECTRON_EV))&
+                     / (E_electron + MASS_ELECTRON_EV)
                 mu = (TWO * r + rel_vel - ONE) / &
                      (TWO * rel_vel * r - rel_vel + ONE)
                 exit SAMPLE_MU
@@ -354,7 +354,7 @@ contains
 ! energy locally (electron_treatment = ELECTRON_LED) or creates secondary
 ! bremsstrahlung photons from electron deflections with charged particles
 ! (electron_treatment = ELECTRON_TTB). Two annihilation photons of energy
-! MASS_ELECTRON (0.511 MeV) are created and travel in opposite directions.
+! MASS_ELECTRON_EV (0.511 MeV) are created and travel in opposite directions.
 !===============================================================================
 
   subroutine sample_positron_reaction(p)
@@ -380,8 +380,8 @@ contains
     uvw(3) = sqrt(ONE - mu*mu)*sin(phi)
 
     ! Create annihilation photon pair traveling in opposite directions
-    call p % create_secondary( uvw, MASS_ELECTRON, PHOTON, .true.)
-    call p % create_secondary(-uvw, MASS_ELECTRON, PHOTON, .true.)
+    call p % create_secondary( uvw, MASS_ELECTRON_EV, PHOTON, .true.)
+    call p % create_secondary(-uvw, MASS_ELECTRON_EV, PHOTON, .true.)
 
     p % E = ZERO
     p % alive = .false.
diff --git a/src/tallies/tally.F90 b/src/tallies/tally.F90
index 0c9448b4e..8ddd42bce 100644
--- a/src/tallies/tally.F90
+++ b/src/tallies/tally.F90
@@ -298,7 +298,6 @@ contains
             if (t % find_filter(FILTER_ENERGYOUT) > 0) then
               ! Normally, we only need to make contributions to one scoring
               ! bin. However, in the case of fission, since multiple fission
-
               ! neutrons were emitted with different energies, multiple
               ! outgoing energy bins may have been scored to. The following
               ! logic treats this special case and results to multiple bins

From 85205b338cf5873f3b746bcbe19831147334174d Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 18 Jul 2018 07:55:00 -0500
Subject: [PATCH 64/68] Address #1023 comments

---
 docs/source/methods/photon_physics.rst |  4 ++--
 docs/source/usersguide/beginners.rst   | 26 +++++++++++++-------------
 docs/source/usersguide/scripts.rst     |  8 ++++----
 openmc/data/library.py                 |  8 ++------
 openmc/particle_restart.py             |  6 ++++++
 openmc/statepoint.py                   |  6 ++++++
 src/nuclide_header.F90                 |  4 ++++
 src/particle_header.F90                |  1 +
 src/particle_restart.F90               |  1 +
 src/physics.F90                        | 18 +++++++++---------
 src/state_point.F90                    | 11 +++++++++++
 11 files changed, 59 insertions(+), 34 deletions(-)

diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst
index bf4892a78..ce2f9f89a 100644
--- a/docs/source/methods/photon_physics.rst
+++ b/docs/source/methods/photon_physics.rst
@@ -167,8 +167,8 @@ the two authors who discovered it:
     :label: klein-nishina
 
     \frac{d\sigma_{KN}}{d\mu} = \pi r_e^2 \left ( \frac{\alpha'}{\alpha} \right
-    ) \left [ \frac{\alpha'}{\alpha} + \frac{\alpha}{\alpha'} + \mu^2 - 1 \right
-    ]
+    )^2 \left [ \frac{\alpha'}{\alpha} + \frac{\alpha}{\alpha'} + \mu^2 - 1
+    \right ]
 
 where :math:`\alpha` and :math:`\alpha'` are the ratios of the incoming and
 exiting photon energies to the electron rest mass energy equivalent (0.511 MeV),
diff --git a/docs/source/usersguide/beginners.rst b/docs/source/usersguide/beginners.rst
index ec37d0825..72d9072c8 100644
--- a/docs/source/usersguide/beginners.rst
+++ b/docs/source/usersguide/beginners.rst
@@ -8,19 +8,19 @@ A Beginner's Guide to OpenMC
 What does OpenMC do?
 --------------------
 
-In a nutshell, OpenMC simulates neutral particles (presently only neutrons)
-moving stochastically through an arbitrarily defined model that represents an
-real-world experimental setup. The experiment could be as simple as a sphere of
-metal or as complicated as a full-scale `nuclear reactor`_. This is what's known
-as `Monte Carlo`_ simulation. In the case of a nuclear reactor model, neutrons
-are especially important because they are the particles that induce `fission`_
-in isotopes of uranium and other elements. Knowing the behavior of neutrons
-allows one to determine how often and where fission occurs. The amount of energy
-released is then directly proportional to the fission reaction rate since most
-heat is produced by fission. By simulating many neutrons (millions or billions),
-it is possible to determine the average behavior of these neutrons (or the
-behavior of the energy produced, or any other quantity one is interested in)
-very accurately.
+In a nutshell, OpenMC simulates neutral particles (presently neutrons and
+photons) moving stochastically through an arbitrarily defined model that
+represents an real-world experimental setup. The experiment could be as simple
+as a sphere of metal or as complicated as a full-scale `nuclear reactor`_. This
+is what's known as `Monte Carlo`_ simulation. In the case of a nuclear reactor
+model, neutrons are especially important because they are the particles that
+induce `fission`_ in isotopes of uranium and other elements. Knowing the
+behavior of neutrons allows one to determine how often and where fission
+occurs. The amount of energy released is then directly proportional to the
+fission reaction rate since most heat is produced by fission. By simulating
+many neutrons (millions or billions), it is possible to determine the average
+behavior of these neutrons (or the behavior of the energy produced, or any
+other quantity one is interested in) very accurately.
 
 Using Monte Carlo methods to determine the average behavior of various physical
 quantities in a system is quite different from other means of solving the same
diff --git a/docs/source/usersguide/scripts.rst b/docs/source/usersguide/scripts.rst
index 29072622a..e815d2edd 100644
--- a/docs/source/usersguide/scripts.rst
+++ b/docs/source/usersguide/scripts.rst
@@ -181,10 +181,10 @@ use with OpenMC. This script has the following optional arguments:
 ``openmc-get-photon-data``
 --------------------------
 
-This script downloads `ENDF/B-VII.1 <http://www.nndc.bnl.gov/endf/b7.1/zips/>`_
-ENDF data from NNDC for photo-atomic and atomic relaxation sublibraries and
-converts it to an HDF5 library for use with photon transport in OpenMC. This
-script has the following optional arguments:
+This script downloads `ENDF data <http://www.nndc.bnl.gov/endf/b7.1/zips/>`_
+from NNDC for photo-atomic and atomic relaxation sublibraries and converts it
+to an HDF5 library for use with photon transport in OpenMC. This script has the
+following optional arguments:
 
 -b, --batch
     Suppress standard in
diff --git a/openmc/data/library.py b/openmc/data/library.py
index c11c8649e..58e5e4e16 100644
--- a/openmc/data/library.py
+++ b/openmc/data/library.py
@@ -74,9 +74,6 @@ class DataLibrary(EqualityMixin):
         ----------
         path : str
             Path to file to write. Defaults to 'cross_sections.xml'.
-        append : bool
-            Whether to append to an existing file, if it exists.
-            Defaults to False.
 
         """
         root = ET.Element('cross_sections')
@@ -87,10 +84,9 @@ class DataLibrary(EqualityMixin):
         if common_dir == '':
             common_dir = '.'
 
-        directory = os.path.relpath(common_dir, os.path.dirname(path))
-        if directory != '.':
+        if os.path.relpath(common_dir, os.path.dirname(path)) != '.':
             dir_element = ET.SubElement(root, "directory")
-            dir_element.text = directory
+            dir_element.text = os.path.realpath(common_dir)
 
         for library in self.libraries:
             lib_element = ET.SubElement(root, "library")
diff --git a/openmc/particle_restart.py b/openmc/particle_restart.py
index 4fab8e563..bc8666969 100644
--- a/openmc/particle_restart.py
+++ b/openmc/particle_restart.py
@@ -27,6 +27,8 @@ class Particle(object):
         Type of simulation (criticality or fixed source)
     id : long
         Identifier of the particle
+    type : int
+        Particle type (1 = neutron, 2 = photon, 3 = electron, 4 = positron)
     weight : float
         Weight of the particle
     energy : float
@@ -65,6 +67,10 @@ class Particle(object):
     def id(self):
         return self._f['id'].value
 
+    @property
+    def type(self):
+        return self._f['type'].value
+
     @property
     def n_particles(self):
         return self._f['n_particles'].value
diff --git a/openmc/statepoint.py b/openmc/statepoint.py
index a200e900e..df8560379 100644
--- a/openmc/statepoint.py
+++ b/openmc/statepoint.py
@@ -83,6 +83,8 @@ class StatePoint(object):
         Number of tally realizations
     path : str
         Working directory for simulation
+    photon_transport : bool
+        Indicate whether photon transport is active
     run_mode : str
         Simulation run mode, e.g. 'eigenvalue'
     runtime : dict
@@ -322,6 +324,10 @@ class StatePoint(object):
     def path(self):
         return self._f.attrs['path'].decode()
 
+    @property
+    def photon_transport(self):
+        return self._f.attrs['photon_transport'] > 0
+
     @property
     def run_mode(self):
         return self._f['run_mode'].value.decode()
diff --git a/src/nuclide_header.F90 b/src/nuclide_header.F90
index 8b7e142b0..931df199e 100644
--- a/src/nuclide_header.F90
+++ b/src/nuclide_header.F90
@@ -994,6 +994,10 @@ contains
           micro_xs % fission         = ZERO
           micro_xs % nu_fission      = ZERO
         end if
+
+        ! Calculate microscopic nuclide photon production cross section
+        micro_xs % photon_prod = (ONE - f) * xs % value(XS_PHOTON_PROD,i_grid) &
+             + f * xs % value(XS_PHOTON_PROD,i_grid + 1)
       end associate
 
       ! Depletion-related reactions
diff --git a/src/particle_header.F90 b/src/particle_header.F90
index 90516aec7..a04379c7e 100644
--- a/src/particle_header.F90
+++ b/src/particle_header.F90
@@ -337,6 +337,7 @@ contains
         call write_dataset(file_id, 'run_mode', 'particle restart')
       end select
       call write_dataset(file_id, 'id', this % id)
+      call write_dataset(file_id, 'type', this % type)
       call write_dataset(file_id, 'weight', src % wgt)
       call write_dataset(file_id, 'energy', src % E)
       call write_dataset(file_id, 'xyz', src % xyz)
diff --git a/src/particle_restart.F90 b/src/particle_restart.F90
index 200773c25..2ded5e75e 100644
--- a/src/particle_restart.F90
+++ b/src/particle_restart.F90
@@ -100,6 +100,7 @@ contains
       previous_run_mode = MODE_FIXEDSOURCE
     end select
     call read_dataset(p % id, file_id, 'id')
+    call read_dataset(p % type, file_id, 'type')
     call read_dataset(p % wgt, file_id, 'weight')
     call read_dataset(p % E, file_id, 'energy')
     call read_dataset(p % coord(1) % xyz, file_id, 'xyz')
diff --git a/src/physics.F90 b/src/physics.F90
index 4f2196d7d..25a076bc1 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -567,7 +567,7 @@ contains
     integer, intent(in)  :: i_nuclide  ! index in nuclides array
     real(8), intent(in)  :: E          ! energy of neutron
     integer, intent(out) :: i_reaction ! index in nuc % reactions array
-    integer, intent(out) :: i_product  ! index in nuc % reactions array
+    integer, intent(out) :: i_product  ! index in reaction % products array
 
     integer :: i_grid
     integer :: i_temp
@@ -582,7 +582,7 @@ contains
     ! Get pointer to nuclide
     associate (nuc => nuclides(i_nuclide))
 
-      ! Get grid index and interpolation factor and sample proton production cdf
+      ! Get grid index and interpolation factor and sample photon production cdf
       i_temp = micro_xs(i_nuclide) % index_temp
       i_grid = micro_xs(i_nuclide) % index_grid
       f      = micro_xs(i_nuclide) % interp_factor
@@ -592,14 +592,13 @@ contains
       ! Loop through each reaction type
       REACTION_LOOP: do i_reaction = 1, size(nuc % reactions)
         associate (rx => nuc % reactions(i_reaction))
+          threshold = rx % xs(i_temp) % threshold
+
+          ! if energy is below threshold for this reaction, skip it
+          if (i_grid < threshold) cycle
+
           do i_product = 1, size(rx % products)
             if (rx % products(i_product) % particle == PHOTON) then
-
-              threshold = rx % xs(i_temp) % threshold
-
-              ! if energy is below threshold for this reaction, skip it
-              if (i_grid < threshold) cycle
-
               ! add to cumulative probability
               yield = rx % products(i_product) % yield % evaluate(E)
               prob = prob + ((ONE - f) * rx % xs(i_temp) % value(i_grid - threshold + 1) &
@@ -1725,7 +1724,8 @@ contains
     integer :: i
 
     ! Sample the number of photons produced
-    nu_t = micro_xs(i_nuclide) % photon_prod / micro_xs(i_nuclide) % total
+    nu_t =  p % wgt / keff * micro_xs(i_nuclide) % photon_prod / &
+         micro_xs(i_nuclide) % total
     if (prn() > nu_t - int(nu_t)) then
       nu = int(nu_t)
     else
diff --git a/src/state_point.F90 b/src/state_point.F90
index ebb473d49..dbc55be7a 100644
--- a/src/state_point.F90
+++ b/src/state_point.F90
@@ -126,6 +126,11 @@ contains
       case (MODE_EIGENVALUE)
         call write_dataset(file_id, "run_mode", "eigenvalue")
       end select
+      if (photon_transport) then
+        call write_attribute(file_id, "photon_transport", 1)
+      else
+        call write_attribute(file_id, "photon_transport", 0)
+      end if
       call write_dataset(file_id, "n_particles", n_particles)
       call write_dataset(file_id, "n_batches", n_batches)
 
@@ -678,6 +683,12 @@ contains
     case ('eigenvalue')
       run_mode = MODE_EIGENVALUE
     end select
+    call read_attribute(int_array(1), file_id, "photon_transport")
+    if (int_array(1) == 1) then
+      photon_transport = .true.
+    else
+      photon_transport = .false.
+    end if
     call read_dataset(n_particles, file_id, "n_particles")
     call read_dataset(int_array(1), file_id, "n_batches")
 

From e97115b443173470aacd5a0bf49c61d90ae674cc Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Wed, 18 Jul 2018 15:57:53 -0500
Subject: [PATCH 65/68] Convert Compton profile binding energies to eV in
 IncidentPhoton.from_ace()

---
 openmc/data/photon.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/openmc/data/photon.py b/openmc/data/photon.py
index f0d8a2f02..6e76d10ba 100644
--- a/openmc/data/photon.py
+++ b/openmc/data/photon.py
@@ -468,7 +468,8 @@ class IncidentPhoton(EqualityMixin):
 
             # Get binding energy for each shell
             idx = ace.jxs[7]
-            data.compton_profiles['binding_energy'] = ace.xss[idx : idx+n_shell]
+            e = ace.xss[idx : idx+n_shell]*EV_PER_MEV
+            data.compton_profiles['binding_energy'] = e
 
             # Create Compton profile for each electron shell
             profiles = []

From 91d8ccd35410d19297e52d977b579661937f45fb Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Fri, 20 Jul 2018 14:40:15 -0500
Subject: [PATCH 66/68] Added documentation to user's guide and file format
 specifications

---
 docs/source/io_formats/settings.rst       | 91 ++++++++++++++---------
 docs/source/io_formats/tallies.rst        |  7 +-
 docs/source/methods/photon_physics.rst    |  1 +
 docs/source/usersguide/cross_sections.rst | 46 ++++++++++++
 docs/source/usersguide/scripts.rst        |  6 ++
 docs/source/usersguide/settings.rst       | 59 ++++++++++++++-
 openmc/filter.py                          |  3 +-
 7 files changed, 173 insertions(+), 40 deletions(-)

diff --git a/docs/source/io_formats/settings.rst b/docs/source/io_formats/settings.rst
index d2cb3b125..f19a9e902 100644
--- a/docs/source/io_formats/settings.rst
+++ b/docs/source/io_formats/settings.rst
@@ -32,6 +32,19 @@ standard deviation.
 
   *Default*: false
 
+-------------------------------------
+``<create_fission_neutrons>`` Element
+-------------------------------------
+
+The ``<create_fission_neutrons>`` element indicates whether fission neutrons
+should be created or not.  If this element is set to "true", fission neutrons
+will be created; otherwise the fission is treated as capture and no fission
+neutron will be created. Note that this option is only applied to fixed source
+calculation. For eigenvalue calculation, fission will always be treated as real
+fission.
+
+  *Default*: true
+
 --------------------
 ``<cutoff>`` Element
 --------------------
@@ -55,31 +68,35 @@ you care. This element has the following attributes/sub-elements:
 
     *Default*: 1.0
 
-  :energy:
-    The energy under which particles will be killed.
+  :energy_neutron:
+    The energy under which neutrons will be killed.
 
     *Default*: 0.0
 
--------------------------
-``<energy_grid>`` Element
--------------------------
+  :energy_photon:
+    The energy under which photons will be killed.
 
-The ``<energy_grid>`` element determines the treatment of the energy grid during
-a simulation. The valid options are "nuclide", "logarithm", and
-"material-union". Setting this element to "nuclide" will cause OpenMC to use a
-nuclide's energy grid when determining what points to interpolate between for
-determining cross sections (i.e. non-unionized energy grid). Setting this
-element to "logarithm" causes OpenMC to use a logarithmic mapping technique
-described in LA-UR-14-24530_. Setting this element to "material-union" will
-cause OpenMC to create energy grids that are unionized material-by-material and
-use these grids when determining the energy-cross section pairs to interpolate
-cross section values between.
+    *Default*: 1000.0
 
-  *Default*: logarithm
+  :energy_electron:
+    The energy under which electrons will be killed.
 
-  .. note:: This element is not used in the multi-group :ref:`energy_mode`.
+    *Default*: 0.0
 
-.. _LA-UR-14-24530: https://laws.lanl.gov/vhosts/mcnp.lanl.gov/pdf_files/la-ur-14-24530.pdf
+  :energy_positron:
+    The energy under which positrons will be killed.
+
+    *Default*: 0.0
+
+--------------------------------
+``<electron_treatment>`` Element
+--------------------------------
+
+When photon transport is enabled, the ``<electron_treatment>`` element tells
+OpenMC whether to deposit all energy from electrons locally (``led``) or create
+secondary bremsstrahlung photons (``ttb``).
+
+  *Default*: ttb
 
 .. _energy_mode:
 
@@ -153,8 +170,7 @@ the estimated eigenvalue. It has the following attributes/sub-elements:
 
     *Default*: None
 
-.. note:: See section on the :ref:`trigger` for more information.
-
+  .. note:: See section on the :ref:`trigger` for more information.
 
 ---------------------------
 ``<log_grid_bins>`` Element
@@ -169,6 +185,8 @@ based on the recommended value in LA-UR-14-24530_.
 
   .. note:: This element is not used in the multi-group :ref:`energy_mode`.
 
+.. _LA-UR-14-24530: https://laws.lanl.gov/vhosts/mcnp.lanl.gov/pdf_files/la-ur-14-24530.pdf
+
 ---------------------------
 ``<max_order>`` Element
 ---------------------------
@@ -259,11 +277,21 @@ out the file and "false" will not.
 -----------------------
 
 This element indicates the number of neutrons to simulate per fission source
-iteration when a k-eigenvalue calculation is performed or the number of neutrons
-per batch for a fixed source simulation.
+iteration when a k-eigenvalue calculation is performed or the number of
+particles per batch for a fixed source simulation.
 
   *Default*: None
 
+------------------------------
+``<photon_transport>`` Element
+------------------------------
+
+The ``<photon_transport>`` element determines whether photon transport is
+enabled. This element has no attributes or sub-elements and can be set to
+either "false" or "true".
+
+  *Default*: false
+
 ---------------------
 ``<ptables>`` Element
 ---------------------
@@ -379,6 +407,11 @@ attributes/sub-elements:
 
     *Default*: 1.0
 
+  :particle:
+    The source particle type, either ``neutron`` or ``photon``.
+
+    *Default*: neutron
+
   :file:
     If this attribute is given, it indicates that the source is to be read from
     a binary source file whose path is given by the value of this element. Note,
@@ -812,20 +845,6 @@ and 10. The verbosity levels are defined as follows:
 
   *Default*: 7
 
--------------------------------------
-``<create_fission_neutrons>`` Element
--------------------------------------
-
-The ``<create_fission_neutrons>`` element indicates whether fission neutrons
-should be created or not.  If this element is set to "true", fission neutrons
-will be created; otherwise the fission is treated as capture and no fission
-neutron will be created. Note that this option is only applied to fixed source
-calculation. For eigenvalue calculation, fission will always be treated as real
-fission.
-
-  *Default*: true
-
-
 -------------------------
 ``<volume_calc>`` Element
 -------------------------
diff --git a/docs/source/io_formats/tallies.rst b/docs/source/io_formats/tallies.rst
index 35a205a35..23a0201ca 100644
--- a/docs/source/io_formats/tallies.rst
+++ b/docs/source/io_formats/tallies.rst
@@ -125,8 +125,8 @@ attributes/sub-elements:
   :type:
     The type of the filter. Accepted options are "cell", "cellfrom", 
     "cellborn", "surface", "material", "universe", "energy", "energyout", "mu", 
-    "polar", "azimuthal", "mesh", "distribcell", "delayedgroup", and
-    "energyfunction".
+    "polar", "azimuthal", "mesh", "distribcell", "delayedgroup",
+    "energyfunction", and "particle".
 
   :bins:
      A description of the bins for each type of filter can be found in
@@ -299,6 +299,9 @@ should be set to:
   ``energyfunction`` filters do not use the ``bins`` entry.  Instead
   they use ``energy`` and ``y``.
 
+:particle:
+  A list of integers indicating the type of particles to tally ('neutron' = 1,
+  'photon' = 2, 'electron' = 3, 'positron' = 4).
 
 ------------------
 ``<mesh>`` Element
diff --git a/docs/source/methods/photon_physics.rst b/docs/source/methods/photon_physics.rst
index ce2f9f89a..4d58ee0db 100644
--- a/docs/source/methods/photon_physics.rst
+++ b/docs/source/methods/photon_physics.rst
@@ -256,6 +256,7 @@ Electron-Positron Annihilation
 Bremsstrahlung
 --------------
 
+.. _ttb:
 
 Thick-Target Bremsstrahlung Approximation
 +++++++++++++++++++++++++++++++++++++++++
diff --git a/docs/source/usersguide/cross_sections.rst b/docs/source/usersguide/cross_sections.rst
index 058daf23a..7e596c72f 100644
--- a/docs/source/usersguide/cross_sections.rst
+++ b/docs/source/usersguide/cross_sections.rst
@@ -258,6 +258,49 @@ method using :attr:`Settings.resonance_scattering`.
           running the :meth:`IncidentNeutron.add_elastic_0K_from_endf` method
           may take several minutes to complete.
 
+Photon Cross Sections
+---------------------
+
+Photon interaction data is needed to run OpenMC with photon transport enabled.
+Some of this data, namely bremsstrahlung cross sections from `Seltzer and
+Berger`_, stopping powers from the `NIST ESTAR database`_, and Compton profiles
+calculated by `Biggs et al.`_ and available in the Geant4 G4EMLOW data file, is
+distributed with OpenMC. The rest is available from the NNDC, which provides
+ENDF data from the photo-atomic and atomic relaxation sublibraries of the
+ENDF/B-VII.1 library. By default, the :ref:`scripts_nndc` script will download
+the ENDF data in addition to the neutron and thermal scattering data, extract
+it, combine it with the data from other sources, and convert it to an HDF5
+library. Alternatively, the :ref:`scripts_photon` script can be used to
+download the photon data on its own and create the HDF5 library:
+
+.. code-block:: sh
+
+    openmc-get-photon-data
+
+As with neutrons and thermal scattering, it is possible to use the Python API
+directly to convert photon interaction data from an ENDF or ACE file to an HDF5
+file. The :class:`openmc.data.IncidentPhoton` class contains an
+:meth:`IncidentPhoton.from_ace` method that will generate photon data from an
+ACE table and an :meth:`IncidentPhoton.export_to_hdf5` method that writes the
+data to an HDF5 file:
+
+::
+
+  u = openmc.data.IncidentPhoton.from_ace('92000.12p')
+  u.export_to_hdf5('U.h5')
+
+Similarly, the :meth:`IncidentPhoton.from_endf` method can be used to read
+photon data from an ENDF file. In the case, both the photo-atomic and atomic
+relaxation sublibrary files are required:
+
+::
+
+  u = openmc.data.IncidentPhoton.from_endf('photoat-092_U_000.endf',
+                                           'atom-092_U_000.endf')
+
+Once the HDF5 files have been generated, a library can be created using the
+:class:`DataLibrary` class as described in :ref:`create_xs_library`.
+
 -----------------------
 Windowed Multipole Data
 -----------------------
@@ -291,3 +334,6 @@ For an example of how to create a multi-group library, see
 .. _MCNP: http://mcnp.lanl.gov
 .. _Serpent: http://montecarlo.vtt.fi
 .. _TENDL: https://tendl.web.psi.ch/tendl_2015/tendl2015.html
+.. _Seltzer and Berger: https://www.sciencedirect.com/science/article/pii/0092640X86900148?via%3Dihub
+.. _NIST ESTAR database: https://physics.nist.gov/PhysRefData/Star/Text/ESTAR.html
+.. _Biggs et al.: https://www.sciencedirect.com/science/article/pii/0092640X75900303
diff --git a/docs/source/usersguide/scripts.rst b/docs/source/usersguide/scripts.rst
index e815d2edd..5ae28fac2 100644
--- a/docs/source/usersguide/scripts.rst
+++ b/docs/source/usersguide/scripts.rst
@@ -177,6 +177,8 @@ use with OpenMC. This script has the following optional arguments:
 -n, --neutron_only
     Whether to exclude photon interaction/atomic data
 
+.. _scripts_photon:
+
 --------------------------
 ``openmc-get-photon-data``
 --------------------------
@@ -192,6 +194,8 @@ following optional arguments:
 -c, --cross-sections
     cross_sections.xml file to append libraries to
 
+.. _scripts_compton:
+
 -----------------------
 ``openmc-make-compton``
 -----------------------
@@ -201,6 +205,8 @@ Compton profile data using an existing data library from `Geant4
 <http://geant4.cern.ch/>`_. Note that OpenMC includes this data file by default
 so it should not be necessary in practice to generate it yourself.
 
+.. _scripts_stopping:
+
 -------------------------------
 ``openmc-make-stopping-powers``
 -------------------------------
diff --git a/docs/source/usersguide/settings.rst b/docs/source/usersguide/settings.rst
index 978649a2f..496d18f7f 100644
--- a/docs/source/usersguide/settings.rst
+++ b/docs/source/usersguide/settings.rst
@@ -151,10 +151,19 @@ time and another that should be sampled 30% of the time::
 
   settings.source = [src1, src2]
 
+Finally, the :attr:`Source.particle` attribute can be used to indicate the
+source should be composed of particles other than neutrons. For example, the
+following would generate a photon source::
+
+  source = openmc.Source()
+  source.particle = 'photon'
+  ...
+
+  settings.source = source
+
 For a full list of all classes related to statistical distributions, see
 :ref:`pythonapi_stats`.
 
-
 ---------------
 Shannon Entropy
 ---------------
@@ -190,6 +199,52 @@ property::
 
   settings.entropy_mesh = m
 
+----------------
+Photon Transport
+----------------
+
+In addition to neutrons, OpenMC is also capable of simulating the passage of
+photons through matter. This allows the modeling of photon production from
+neutrons as well as pure photon calculations. The
+:attr:`Settings.photon_transport` attribute can be used to enable photon
+transport::
+
+  settings.photon_transport = True
+
+The way in which OpenMC handles secondary charged particles can be specified
+with the :attr:`Settings.electron_treatment` attribute. By default, the
+:ref:`thick-target bremsstrahlung <ttb>` (TTB) approximation is used to generate
+bremsstrahlung radiation emitted by electrons and positrons created in photon
+interactions. To neglect secondary bremsstrahlung photons and instead deposit
+all energy from electrons locally, the local energy deposition option can be
+selected::
+
+  settings.electron_treatment = 'led'
+
+.. warning::
+   Currently, collision stopping powers used in the TTB approximation come from
+   the `NIST ESTAR database`_, which provides data for each element calculated
+   using by default the material density at standard temperature and pressure.
+   In OpenMC, stopping powers for compounds are calculated from this elemental
+   data using Bragg's additivity rule. However, this is not a good
+   approximation --- the collision stopping power is a function of certain
+   quantities, such as the mean excitation energy and particularly the density
+   effect correction, that depend on material properties. Data for constituent
+   elements in a compound cannot simply be summed together, but rather these
+   quantities should be calculated for the material. This treatment will be
+   especially poor when the density of a material is different from the
+   densities used in the NIST data.
+
+.. note::
+   Some features related to photon transport are not currently implemented,
+   including:
+
+     * Tallying photon energy deposition.
+     * Properly accounting for energy deposition in coupled n-p calculations.
+     * Generating a photon source from a neutron calculation that can be used
+       for a later fixed source photon calculation.
+     * Photoneutron reactions.
+
 --------------------------
 Generation of Output Files
 --------------------------
@@ -224,3 +279,5 @@ As an example, to write a statepoint file every five batches::
 
   settings.batches = n
   settings.statepoint = {'batches': range(5, n + 5, 5)}
+
+.. _NIST ESTAR database: https://physics.nist.gov/PhysRefData/Star/Text/ESTAR.html
diff --git a/openmc/filter.py b/openmc/filter.py
index 4e90993c7..d8e7584aa 100644
--- a/openmc/filter.py
+++ b/openmc/filter.py
@@ -548,7 +548,8 @@ class ParticleFilter(Filter):
     ----------
     bins : str, int, or iterable of Integral
         The Particles to tally. Either str with particle type or their
-        ID numbers can be used with IDs listed in _PARTICLE_IDS.
+        ID numbers can be used ('neutron' = 1, 'photon' = 2, 'electron' = 3,
+        'positron' = 4).
     filter_id : int
         Unique identifier for the filter
 

From 73c4c4856a0cf4ad4b0dc61cacc948ff6de4236d Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 2 Aug 2018 10:59:29 -0500
Subject: [PATCH 67/68] Added regression test for photon production

---
 src/input_xml.F90                             |  4 +-
 src/physics.F90                               |  2 +-
 .../photon_production/inputs_true.dat         | 50 +++++++++++++
 .../photon_production/results_true.dat        |  3 +
 .../photon_production/test.py                 | 70 +++++++++++++++++++
 5 files changed, 127 insertions(+), 2 deletions(-)
 create mode 100644 tests/regression_tests/photon_production/inputs_true.dat
 create mode 100644 tests/regression_tests/photon_production/results_true.dat
 create mode 100644 tests/regression_tests/photon_production/test.py

diff --git a/src/input_xml.F90 b/src/input_xml.F90
index b0831bd90..e7662041b 100644
--- a/src/input_xml.F90
+++ b/src/input_xml.F90
@@ -3641,7 +3641,9 @@ contains
     allocate(nuclides(n_nuclides))
     allocate(elements(n_elements))
     allocate(sab_tables(n_sab_tables))
-    if (electron_treatment == ELECTRON_TTB) allocate(ttb(n_materials))
+    if (photon_transport .and. electron_treatment == ELECTRON_TTB) then
+      allocate(ttb(n_materials))
+    end if
 
     ! Read cross sections
     do i = 1, size(materials)
diff --git a/src/physics.F90 b/src/physics.F90
index 25a076bc1..c0a813ba2 100644
--- a/src/physics.F90
+++ b/src/physics.F90
@@ -1724,7 +1724,7 @@ contains
     integer :: i
 
     ! Sample the number of photons produced
-    nu_t =  p % wgt / keff * micro_xs(i_nuclide) % photon_prod / &
+    nu_t =  p % wgt * micro_xs(i_nuclide) % photon_prod / &
          micro_xs(i_nuclide) % total
     if (prn() > nu_t - int(nu_t)) then
       nu = int(nu_t)
diff --git a/tests/regression_tests/photon_production/inputs_true.dat b/tests/regression_tests/photon_production/inputs_true.dat
new file mode 100644
index 000000000..58617b1dc
--- /dev/null
+++ b/tests/regression_tests/photon_production/inputs_true.dat
@@ -0,0 +1,50 @@
+<?xml version='1.0' encoding='utf-8'?>
+<geometry>
+  <cell id="13" material="void" region="-9 10 -11" universe="9" />
+  <cell id="14" material="13" region="-9 11 -12" universe="9" />
+  <cell id="15" material="void" region="~(-9 10 -12)" universe="9" />
+  <surface boundary="vacuum" coeffs="0.0 0.0 1e-06" id="9" type="x-cylinder" />
+  <surface boundary="vacuum" coeffs="-1.0" id="10" type="x-plane" />
+  <surface coeffs="1.0" id="11" type="x-plane" />
+  <surface boundary="vacuum" coeffs="11.0" id="12" type="x-plane" />
+</geometry>
+<?xml version='1.0' encoding='utf-8'?>
+<materials>
+  <material id="13">
+    <density units="g/cm3" value="2.6989" />
+    <nuclide ao="1.0" name="Al27" />
+  </material>
+</materials>
+<?xml version='1.0' encoding='utf-8'?>
+<settings>
+  <run_mode>fixed source</run_mode>
+  <particles>10000</particles>
+  <batches>1</batches>
+  <source strength="1.0">
+    <space type="point">
+      <parameters>0 0 0</parameters>
+    </space>
+    <angle reference_uvw="1.0 0.0 0.0" type="monodirectional" />
+    <energy type="discrete">
+      <parameters>14.0 1.0</parameters>
+    </energy>
+  </source>
+  <electron_treatment>ttb</electron_treatment>
+  <photon_transport>true</photon_transport>
+  <cutoff>
+    <energy_photon>1000.0</energy_photon>
+  </cutoff>
+</settings>
+<?xml version='1.0' encoding='utf-8'?>
+<tallies>
+  <filter id="1" type="cell">
+    <bins>14</bins>
+  </filter>
+  <filter id="2" type="particle">
+    <bins>2</bins>
+  </filter>
+  <tally id="1">
+    <filters>1 2</filters>
+    <scores>flux</scores>
+  </tally>
+</tallies>
diff --git a/tests/regression_tests/photon_production/results_true.dat b/tests/regression_tests/photon_production/results_true.dat
new file mode 100644
index 000000000..84204f9b8
--- /dev/null
+++ b/tests/regression_tests/photon_production/results_true.dat
@@ -0,0 +1,3 @@
+tally 1:
+sum = 1.371553E-08
+sum_sq = 1.881158E-16
diff --git a/tests/regression_tests/photon_production/test.py b/tests/regression_tests/photon_production/test.py
new file mode 100644
index 000000000..14c321c43
--- /dev/null
+++ b/tests/regression_tests/photon_production/test.py
@@ -0,0 +1,70 @@
+from math import pi
+
+import numpy as np
+import openmc
+
+from tests.testing_harness import PyAPITestHarness
+
+
+class SourceTestHarness(PyAPITestHarness):
+    def _build_inputs(self):
+        mat = openmc.Material()
+        mat.set_density('g/cm3', 2.6989)
+        mat.add_nuclide('Al27', 1.0)
+        materials = openmc.Materials([mat])
+        materials.export_to_xml()
+
+        cyl = openmc.XCylinder(boundary_type='vacuum', R=1.0e-6)
+        x_plane_left = openmc.XPlane(boundary_type='vacuum', x0=-1.0)
+        x_plane_center = openmc.XPlane(boundary_type='transmission', x0=1.0)
+        x_plane_right = openmc.XPlane(boundary_type='vacuum', x0=11.0)
+
+        inner_cyl_left = openmc.Cell()
+        inner_cyl_right = openmc.Cell()
+        outer_cyl = openmc.Cell()
+
+        inner_cyl_left.region = -cyl & +x_plane_left & -x_plane_center
+        inner_cyl_right.region = -cyl & +x_plane_center & -x_plane_right
+        outer_cyl.region = ~(-cyl & +x_plane_left & -x_plane_right)
+        inner_cyl_right.fill = mat
+        geometry = openmc.Geometry([inner_cyl_left, inner_cyl_right, outer_cyl])
+        geometry.export_to_xml()
+
+        source = openmc.Source()
+        source.space = openmc.stats.Point((0,0,0))
+        source.angle = openmc.stats.Monodirectional()
+        source.energy = openmc.stats.Discrete([14.0], [1.0])
+        source.particle = 'neutron'
+
+        settings = openmc.Settings()
+        settings.particles = 10000
+        settings.run_mode = 'fixed source'
+        settings.batches = 1
+        settings.photon_transport = True
+        settings.electron_treatment = 'ttb'
+        settings.cutoff = {'energy_photon' : 1000.0}
+        settings.source = source
+        settings.export_to_xml()
+
+        cell_filter = openmc.CellFilter(inner_cyl_right)
+        particle_filter = openmc.ParticleFilter('photon')
+        tally = openmc.Tally()
+        tally.filters = [cell_filter, particle_filter]
+        tally.scores = ['flux']
+        tallies = openmc.Tallies([tally])
+        tallies.export_to_xml()
+
+    def _get_results(self):
+        with openmc.StatePoint(self._sp_name) as sp:
+            outstr = ''
+            t = sp.get_tally()
+            outstr += 'tally {}:\n'.format(t.id)
+            outstr += 'sum = {:12.6E}\n'.format(t.sum[0, 0, 0])
+            outstr += 'sum_sq = {:12.6E}\n'.format(t.sum_sq[0, 0, 0])
+
+            return outstr
+
+
+def test_source():
+    harness = SourceTestHarness('statepoint.1.h5')
+    harness.main()

From d3a8e7f9177ac1361793a93a354ee2a6154f8b4f Mon Sep 17 00:00:00 2001
From: amandalund <alund@anl.gov>
Date: Thu, 2 Aug 2018 13:44:15 -0500
Subject: [PATCH 68/68] Added __init__.py to photon regression tests

---
 tests/regression_tests/photon_production/__init__.py | 0
 tests/regression_tests/photon_source/__init__.py     | 0
 2 files changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 tests/regression_tests/photon_production/__init__.py
 create mode 100644 tests/regression_tests/photon_source/__init__.py

diff --git a/tests/regression_tests/photon_production/__init__.py b/tests/regression_tests/photon_production/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/tests/regression_tests/photon_source/__init__.py b/tests/regression_tests/photon_source/__init__.py
new file mode 100644
index 000000000..e69de29bb