Allow wmp to work with s(a, b) and URR interp

docs/source/usersguide/input.rst

@@ -292,8 +292,8 @@ OpenMC can use it for on-the-fly Doppler-broadening of resolved resonance range
 cross sections. If this element is absent from the settings.xml file, the
 :envvar:`OPENMC_MULTIPOLE_LIBRARY` environment variable will be used.
 
-  .. note:: The :ref:`temperature_method` must also be set to "multipole" for
-            windowed multipole functionality.
+  .. note:: The <use_windowed_multipole> element must also be set to "true"
+    for windowed multipole functionality.
 
 ``<max_order>`` Element
 ---------------------------
@@ -725,16 +725,16 @@ a material default temperature.
 ``<temperature_method>`` Element
 --------------------------------
 
-The ``<temperature_method>`` element has an accepted value of "nearest",
-"interpolation", or "multipole". A value of "nearest" indicates that for each
+The ``<temperature_method>`` element has an accepted value of "nearest" or
+"interpolation". A value of "nearest" indicates that for each
 cell, the nearest temperature at which cross sections are given is to be
 applied, within a given tolerance (see :ref:`temperature_tolerance`). A value of
 "interpolation" indicates that cross sections are to be linear-linear
 interpolated between temperatures at which nuclear data are present (see
-:ref:`temperature_treatment`). A value of "multipole" indicates that the
-windowed multipole method should be used to evaluate temperature-dependent cross
-sections in the resolved resonance range (a :ref:`windowed multipole library
-<multipole_library>` must also be available).
+:ref:`temperature_treatment`). Note that if ``<use_windowed_multipole>`` is set
+true, then for which multipole data is available will use the windowed multipole
+method for cross sections in the resolved resonance range. (a
+:ref:`windowed multipole library <multipole_library>` must also be available).
 
   *Default*: "nearest"
 

openmc/settings.py

@@ -105,7 +105,7 @@ class Settings(object):
         temperatures at which nuclear data doesn't exist. Accepted keys are
         'default', 'method', and 'tolerance'. The value for 'default' should be
         a float representing the default temperature in Kelvin. The value for
-        'method' should be 'nearest' or 'multipole'. If the method is
+        'method' should be 'nearest' or 'interpolation'. If the method is
         'nearest', 'tolerance' indicates a range of temperature within which
         cross sections may be used.
     trigger_active : bool
@@ -135,6 +135,9 @@ class Settings(object):
         Coordinates of the lower-left point of the UFS mesh
     ufs_upper_right : tuple or list
         Coordinates of the upper-right point of the UFS mesh
+    use_windowed_multipole : bool
+        Whether or not windowed multipole can be used to evaluate resolved
+        resonance cross sections.
     resonance_scattering : ResonanceScattering or iterable of ResonanceScattering
         The elastic scattering model to use for resonant isotopes
     volume_calculations : VolumeCalculation or iterable of VolumeCalculation
@@ -219,6 +222,7 @@ class Settings(object):
 
         self._settings_file = ET.Element("settings")
         self._run_mode_subelement = None
+        self._multipole_active = None
 
         self._resonance_scattering = cv.CheckedList(
             ResonanceScattering, 'resonance scattering models')
@@ -417,6 +421,10 @@ class Settings(object):
     def dd_count_interactions(self):
         return self._dd_count_interactions
 
+    @property
+    def use_windowed_multipole(self):
+        return self._multipole_active
+
     @property
     def resonance_scattering(self):
         return self._resonance_scattering
@@ -676,7 +684,7 @@ class Settings(object):
                 cv.check_type('default temperature', value, Real)
             elif key == 'method':
                 cv.check_value('temperature method', value,
-                               ['nearest', 'interpolation', 'multipole'])
+                               ['nearest', 'interpolation'])
             elif key == 'tolerance':
                 cv.check_type('temperature tolerance', value, Real)
         self._temperature = temperature
@@ -808,6 +816,11 @@ class Settings(object):
 
         self._dd_count_interactions = interactions
 
+    @use_windowed_multipole.setter
+    def use_windowed_multipole(self, active):
+        cv.check_type('use_windowed_multipole', active, bool)
+        self._multipole_active = active
+
     @resonance_scattering.setter
     def resonance_scattering(self, res):
         if not isinstance(res, MutableSequence):
@@ -1111,6 +1124,12 @@ class Settings(object):
             subelement = ET.SubElement(element, "count_interactions")
             subelement.text = str(self._dd_count_interactions).lower()
 
+    def _create_use_multipole_subelement(self):
+        if self._multipole_active is not None:
+            element = ET.SubElement(self._settings_file,
+                                    "use_windowed_multipole")
+            element.text = str(self._multipole_active)
+
     def _create_resonance_scattering_subelement(self):
         if len(self.resonance_scattering) > 0:
             elem = ET.SubElement(self._settings_file, 'resonance_scattering')
@@ -1158,6 +1177,7 @@ class Settings(object):
         self._create_track_subelement()
         self._create_ufs_subelement()
         self._create_dd_subelement()
+        self._create_use_multipole_subelement()
         self._create_resonance_scattering_subelement()
         self._create_volume_calcs_subelement()
 

src/constants.F90

@@ -271,8 +271,7 @@ module constants
   ! Temperature treatment method
   integer, parameter :: &
        TEMPERATURE_NEAREST = 1, &
-       TEMPERATURE_INTERPOLATION = 2, &
-       TEMPERATURE_MULTIPOLE = 3
+       TEMPERATURE_INTERPOLATION = 2
 
   ! ============================================================================
   ! TALLY-RELATED CONSTANTS

src/cross_section.F90

@@ -185,8 +185,6 @@ contains
           f = (kT - nuc % kTs(i_temp)) / &
                (nuc % kTs(i_temp + 1) - nuc % kTs(i_temp))
           if (f > prn()) i_temp = i_temp + 1
-        case (TEMPERATURE_MULTIPOLE)
-          i_temp = minloc(abs(nuclides(i_nuclide) % kTs - kT), dim=1)
         end select
 
       end if

src/global.F90

@@ -99,6 +99,9 @@ module global
   ! What to assume for expanding natural elements
   integer :: default_expand = ENDF_BVII1
 
+  ! Whether or not windowed multipole cross sections should be used.
+  logical :: multipole_active = .false.
+
   ! Default temperature and method for choosing temperatures
   integer :: temperature_method = TEMPERATURE_NEAREST
   real(8) :: temperature_tolerance = 10.0_8

src/input_xml.F90

@@ -1063,6 +1063,20 @@ contains
       end select
     end if
 
+    ! Check to see if windowed multipole functionality is requested
+    if (check_for_node(doc, "use_windowed_multipole")) then
+      call get_node_value(doc, "use_windowed_multipole", temp_str)
+      select case (to_lower(temp_str))
+      case ('true', '1')
+        multipole_active = .true.
+      case ('false', '0')
+        multipole_active = .false.
+      case default
+        call fatal_error("Unrecognized value for <use_windowed_multipole> in &
+             &settings.xml")
+      end select
+    end if
+
     call get_node_list(doc, "volume_calc", node_vol_list)
     n = get_list_size(node_vol_list)
     allocate(volume_calcs(n))
@@ -1082,8 +1096,6 @@ contains
         temperature_method = TEMPERATURE_NEAREST
       case ('interpolation')
         temperature_method = TEMPERATURE_INTERPOLATION
-      case ('multipole')
-        temperature_method = TEMPERATURE_MULTIPOLE
       case default
         call fatal_error("Unknown temperature method: " // trim(temp_str))
       end select
@@ -5786,8 +5798,7 @@ contains
           call already_read % add(name)
 
           ! Read multipole file into the appropriate entry on the nuclides array
-          if (temperature_method == TEMPERATURE_MULTIPOLE) &
-               call read_multipole_data(i_nuclide)
+          if (multipole_active) call read_multipole_data(i_nuclide)
         end if
 
         ! Check if material is fissionable
@@ -5841,7 +5852,7 @@ contains
     end do
 
     ! If the user wants multipole, make sure we found a multipole library.
-    if (temperature_method == TEMPERATURE_MULTIPOLE) then
+    if (multipole_active) then
       mp_found = .false.
       do i = 1, size(nuclides)
         if (nuclides(i) % mp_present) then

src/nuclide_header.F90

@@ -302,10 +302,6 @@ module nuclide_header
              trim(to_str(nint(temp_desired))) // " K.")
       end do TEMP_LOOP
 
-    case (TEMPERATURE_MULTIPOLE)
-      ! Add first available temperature
-      call temps_to_read % push_back(nint(temps_available(1)))
-
     end select
 
     ! Sort temperatures to read

src/physics.F90

@@ -334,7 +334,7 @@ contains
 
       else
         ! Determine temperature
-        if (temperature_method == TEMPERATURE_MULTIPOLE) then
+        if (nuc % mp_present) then
           kT = p % sqrtkT**2
         else
           kT = nuc % kTs(micro_xs(i_nuclide) % index_temp)

src/sab_header.F90

@@ -187,10 +187,6 @@ contains
              trim(to_str(nint(temp_desired))) // " K.")
       end do TEMP_LOOP
 
-    case (TEMPERATURE_MULTIPOLE)
-      ! Add first available temperature
-      call temps_to_read % push_back(nint(temps_available(1)))
-
     end select
 
     ! Sort temperatures to read

tests/test_multipole/inputs_true.dat

@@ -1 +1 @@
-8462e17d102259b3a48a7e908bc75038a28a19d4a5e8bd38f26579e5baf3998bc2d05d1d3055ac1ed478d0c01bd64868d654919c2e6ca3fea86d79f03eda25ef
+cab3356c163ceace74251d20cafc1b46f9fc3af428685cf5cea9964f5356d59a967468a14b3a2cd2ad3eea04b1d164b5daee8259f38be8ec5fb04fa7b4982830

tests/test_multipole/results_true.dat

@@ -1,5 +1,5 @@
 k-combined:
-1.425673E+00 1.779969E-02
+1.363786E+00 1.103929E-02
 Cell
 	ID             =	11
 	Name           =	

tests/test_multipole/test_multipole.py

@@ -17,6 +17,7 @@ class MultipoleTestHarness(PyAPITestHarness):
         moderator.set_density('g/cc', 1.0)
         moderator.add_nuclide('H1', 2.0)
         moderator.add_nuclide('O16', 1.0)
+        moderator.add_s_alpha_beta('c_H_in_H2O')
 
         dense_fuel = openmc.Material(material_id=2)
         dense_fuel.set_density('g/cc', 4.5)
@@ -67,7 +68,8 @@ class MultipoleTestHarness(PyAPITestHarness):
         sets_file.particles = 1000
         sets_file.source = Source(space=Box([-1, -1, -1], [1, 1, 1]))
         sets_file.output = {'summary': True}
-        sets_file.temperature = {'method': 'multipole'}
+        sets_file.use_windowed_multipole = True
+        sets_file.temperature = {'tolerance': 1000}
         sets_file.export_to_xml()
 
         ####################