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Sam Shaner 2016-09-15 10:30:37 -04:00
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36
docs/source/methods/cross_sections.rst
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@ -66,6 +66,8 @@ Other Methods
A good survey of other energy grid techniques, including unionized energy grids,
can be found in a paper by Leppanen_.
.. _windowed_multipole:
Windowed Multipole Representation
---------------------------------
@ -141,6 +143,40 @@ but not always the case. Future library versions may eliminate this issue.
The data format used by OpenMC to represent windowed multipole data is specified
in :ref:`io_data_wmp`.
.. _temperature_treatment:
Temperature Treatment
---------------------
At the beginning of a simulation, OpenMC collects a list of all temperatures
that are present in a model. It then uses this list to determine what cross
sections to load. The data that is loaded depends on what temperature method has
been selected. There are three methods available:
:Nearest: Cross sections are loaded only if they are within a specified
tolerance of the actual temperatures in the model.
:Interpolation: Cross sections are loaded at temperatures that bound the actual
temperatures in the model. During transport, cross sections for
each material are calculated using statistical linear-linear
interpolation between bounding temperature. Suppose cross
sections are available at temperatures :math:`T_1, T_2, ...,
T_n` and a material is assigned a temperature :math:`T` where
:math:`T_i < T < T_{i+1}`. Statistical interpolation is applied
as follows: a uniformly-distributed random number of the unit
interval, :math:`\xi`, is sampled. If :math:`\xi < (T -
T_i)/(T_{i+1} - T_i)`, then cross sections at temperature
:math:`T_{i+1}` are used. Otherwise, cross sections at
:math:`T_i` are used. This procedure is applied for pointwise
cross sections in the resolved resonance range, unresolved
resonance probability tables, and :math:`S(\alpha,\beta)`
thermal scattering tables.
:Multipole: Resolved resonance cross sections are calculated on-the-fly using
techniques/data described in :ref:`windowed_multipole`. Cross
section data is loaded for a single temperature and is used in the
unresolved resonance and fast energy ranges.
----------------
Multi-Group Data
----------------

83
docs/source/methods/geometry.rst
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@ -265,6 +265,8 @@ Again, we need to check whether the denominator is zero. If so, this means that
the particle's direction of flight is parallel to the plane and it will
therefore never hit the plane.
.. _cylinder_distance:
Cylinder Parallel to an Axis
----------------------------
@ -366,7 +368,74 @@ will then be either both positive or both negative. If they are both positive,
the smaller (closer) one will be the solution with a negative sign on the square
root of the discriminant.
.. TODO: Need to add derivation for x-cone, y-cone, and z-cone.
Cone Parallel to an Axis
------------------------
The equation for a cone parallel to, for example, the x-axis is :math:`(y -
y_0)^2 + (z - z_0)^2 = R^2(x - x_0)^2`. Thus, we need to solve :math:`(y + dv -
y_0)^2 + (z + dw - z_0)^2 = R^2(x + du - x_0)^2`. Let us define :math:`\bar{x} =
x - x_0`, :math:`\bar{y} = y - y_0`, and :math:`\bar{z} = z - z_0`. We then have
.. math::
:label: dist-xcone-1
(\bar{y} + dv)^2 + (\bar{z} + dw)^2 = R^2(\bar{x} + du)^2
Expanding equation :eq:`dist-xcone-1` and rearranging terms, we obtain
.. math::
:label: dist-xcylinder-2
(v^2 + w^2 - R^2u^2) d^2 + 2 (\bar{y}v + \bar{z}w - R^2\bar{x}u) d +
(\bar{y}^2 + \bar{z}^2 - R^2\bar{x}^2) = 0
Defining the terms
.. math::
:label: dist-quadric-terms
a = v^2 + w^2 - R^2u^2
k = \bar{y}v + \bar{z}w - R^2\bar{x}u
c = \bar{y}^2 + \bar{z}^2 - R^2\bar{x}^2
we then have the simple quadratic equation :math:`ad^2 + 2kd + c = 0` which can
be solved as described in :ref:`cylinder_distance`.
General Quadric
---------------
The equation for a general quadric surface is :math:`Ax^2 + By^2 + Cz^2 + Dxy +
Eyz + Fxz + Gx + Hy + Jz + K = 0`. Thus, we need to solve the equation
.. math::
:label: dist-quadric-1
A(x+du)^2 + B(y+dv)^2 + C(z+dw)^2 + D(x+du)(y+dv) + E(y+dv)(z+dw) + \\
F(x+du)(z+dw) + G(x+du) + H(y+dv) + J(z+dw) + K = 0
Expanding equation :eq:`dist-quadric-1` and rearranging terms, we obtain
.. math::
:label: dist-quadric-2
d^2(uv + vw + uw) + 2d(Aux + Bvy + Cwx + (D(uv + vx) + E(vz + wy) + \\
F(wx + uz))/2) + (x(Ax + Dy) + y(By + Ez) + z(Cz + Fx)) = 0
Defining the terms
.. math::
:label: dist-quadric-terms
a = uv + vw + uw
k = Aux + Bvy + Cwx + (D(uv + vx) + E(vz + wy) + F(wx + uz))/2
c = x(Ax + Dy) + y(By + Ez) + z(Cz + Fx)
we then have the simple quadratic equation :math:`ad^2 + 2kd + c = 0` which can
be solved as described in :ref:`cylinder_distance`.
.. _find-cell:
@ -810,6 +879,18 @@ form of the solution:
w' = w + \frac{2 (\bar{x}u + \bar{y}v - R^2\bar{z}w)}{R^2 (1 + R^2) \bar{z}}
General Quadric
---------------
A general quadric surface has the form :math:`f(x,y,z) = Ax^2 + By^2 + Cz^2 +
Dxy + Eyz + Fxz + Gx + Hy + Jz + K = 0`. Thus, the gradient to the surface is
.. math::
:label: reflection-quadric-grad
\nabla f = \left ( \begin{array}{c} 2Ax + Dy + Fz + G \\ 2By + Dx + Ez + H
\\ 2Cz + Ey + Fx + J \end{array} \right ).
.. _constructive solid geometry: http://en.wikipedia.org/wiki/Constructive_solid_geometry
.. _surfaces: http://en.wikipedia.org/wiki/Surface

81
docs/source/publications.rst
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@ -53,6 +53,16 @@ Benchmarking
Coupling and Multi-physics
--------------------------
- Matthew Ellis, Benoit Forget, Kord Smith, and Derek Gaston, "Continuous
Temperature Representation in Coupled OpenMC/MOOSE Simulations," *Proc. PHYSOR
2016*, Sun Valley, Idaho, May 1-5, 2016.
- Antonios G. Mylonakis, Melpomeni Varvayanni, and Nicolas Catsaros,
"Investigating a Matrix-free, Newton-based, Neutron-Monte
Carlo/Thermal-Hydraulic Coupling Scheme", *Proc. Int. Conf. Nuclear Energy for
New Europe*, Portoroz, Slovenia, Sep .14-17
(2015). `<https://www.researchgate.net/publication/282001032>`_
- Matt Ellis, Benoit Forget, Kord Smith, and Derek Gaston, "Preliminary coupling
of the Monte Carlo code OpenMC and the Multiphysics Object-Oriented Simulation
Environment (MOOSE) for analyzing Doppler feedback in Monte Carlo
@ -80,8 +90,17 @@ Geometry
Miscellaneous
-------------
- Yunzhao Li, Qingming He, Liangzhi Cao, Hongchun Wu, and Tiejun Zu, "Resonance
Elastic Scattering and Interference Effects Treatments in Subgroup Method,"
*Nucl. Eng. Tech.*, **48**, 339-350
(2016). `<http://dx.doi.org/10.1016/j.net.2015.12.015>`_
- William Boyd, Sterling Harper, and Paul K. Romano, "Equipping OpenMC for the
big data era," Accepted, *PHYSOR 2016*, Sun Valley, Idaho, May 1-5, 2016.
big data era," *Proc. PHYSOR*, Sun Valley, Idaho, May 1-5, 2016.
- Michal Kostal, Vojtech Rypar, Jan Milcak, Vlastimil Juricek, Evzen Losa,
Benoit Forget, and Sterling Harper, *Ann. Nucl. Energy*, **87**, 601-611
(2016). `<http://dx.doi.org/10.1016/j.anucene.2015.10.010>`_
- Qicang Shen, William Boyd, Benoit Forget, and Kord Smith, "Tally precision
triggers for the OpenMC Monte Carlo code," *Trans. Am. Nucl. Soc.*, **112**,
@ -95,6 +114,11 @@ Miscellaneous
Multi-group Cross Section Generation
------------------------------------
- Zhaoyuan Liu, Kord Smith, and Benoit Forget, "A Cumulative Migration Method
for Computing Rigorous Transport Cross Sections and Diffusion Coefficients for
LWR Lattices with Monte Carlo," *Proc. PHYSOR*, Sun Valley, Idaho, May
1-5, 2016.
- Adam G. Nelson and William R. Martin, "Improved Monte Carlo tallying of
multi-group scattering moments using the NDPP code," *Trans. Am. Nucl. Soc.*,
**113**, 645-648 (2015)
@ -108,18 +132,43 @@ Multi-group Cross Section Generation
Computational Methods Applied to Nuclear Science and Engineering*, Sun Valley,
Idaho, May 5--9 (2013).
------------
Nuclear Data
------------
------------------
Doppler Broadening
------------------
- Colin Josey, Pablo Ducru, Benoit Forget, and Kord Smith, "Windowed multipole
for cross section Doppler broadening," *J. Comput. Phys.*, In Press
for cross section Doppler broadening," *J. Comput. Phys.*, **307**, 715-727
(2016). `<http://dx.doi.org/10.1016/jcp.2015.08.013>`_
- Jonathan A. Walsh, Benoit Forget, Kord S. Smith, and Forrest B. Brown,
"On-the-fly Doppler Broadening of Unresolved Resonance Region Cross Sections
via Probability Band Interpolation," *Proc. PHYSOR*, Sun Valley, Idaho, May
1-5, 2016.
- Colin Josey, Benoit Forget, and Kord Smith, "Windowed multipole sensitivity to
target accuracy of the optimization procedure," *J. Nucl. Sci. Technol.*,
**52**, 987-992 (2015). `<http://dx.doi.org/10.1080/00223131.2015.1035353>`_
- Paul K. Romano and Timothy H. Trumbull, "Comparison of algorithms for Doppler
broadening pointwise tabulated cross sections," *Ann. Nucl. Energy*, **75**,
358--364 (2015). `<http://dx.doi.org/10.1016/j.anucene.2014.08.046>`_
- Tuomas Viitanen, Jaakko Leppanen, and Benoit Forget, "Target motion sampling
temperature treatment technique with track-length esimators in OpenMC --
Preliminary results," *Proc. PHYSOR*, Kyoto, Japan, Sep. 28--Oct. 3 (2014).
- Benoit Forget, Sheng Xu, and Kord Smith, "Direct Doppler broadening in Monte
Carlo simulations using the multipole representation," *Ann. Nucl. Energy*,
**64**, 78--85 (2014). `<http://dx.doi.org/10.1016/j.anucene.2013.09.043>`_
------------
Nuclear Data
------------
- Paul K. Romano and Sterling M. Harper, "Nuclear data processing capabilities
in OpenMC", *Proc. Nuclear Data*, Sep. 11-16, 2016.
- Jonathan A. Walsh, Paul K. Romano, Benoit Forget, and Kord S. Smith,
"Optimizations of the energy grid search algorithm in continuous-energy Monte
Carlo particle transport codes", *Comput. Phys. Commun.*, **196**, 134-142
@ -139,29 +188,17 @@ Nuclear Data
performance analysis for varying cross section parameter regimes,"
*Proc. Joint Int. Conf. M&C+SNA+MC*, Nashville, Tennessee, Apr. 19--23 (2015).
- Paul K. Romano and Timothy H. Trumbull, "Comparison of algorithms for Doppler
broadening pointwise tabulated cross sections," *Ann. Nucl. Energy*, **75**,
358--364 (2015). `<http://dx.doi.org/10.1016/j.anucene.2014.08.046>`_
- Tuomas Viitanen, Jaakko Leppanen, and Benoit Forget, "Target motion sampling
temperature treatment technique with track-length esimators in OpenMC --
Preliminary results," *Proc. PHYSOR*, Kyoto, Japan, Sep. 28--Oct. 3 (2014).
- Jonathan A. Walsh, Benoit Forget, and Kord S. Smith, "Accelerated sampling
of the free gas resonance elastic scattering kernel," *Ann. Nucl. Energy*,
**69**, 116--124 (2014). `<http://dx.doi.org/10.1016/j.anucene.2014.01.017>`_
- Benoit Forget, Sheng Xu, and Kord Smith, "Direct Doppler broadening in Monte
Carlo simulations using the multipole representation," *Ann. Nucl. Energy*,
**64**, 78--85 (2014). `<http://dx.doi.org/10.1016/j.anucene.2013.09.043>`_
-----------
Parallelism
-----------
- Paul K. Romano, John R. Tramm, and Andrew R. Siegel, "Efficacy of hardware
threading for Monte Carlo particle transport calculations on multi- and
many-core systems," Accepted, *PHYSOR 2016*, Sun Valley, Idaho, May 1-5, 2016.
many-core systems," *PHYSOR 2016*, Sun Valley, Idaho, May 1-5, 2016.
- David Ozog, Allen D. Malony, and Andrew R. Siegel, "A performance analysis of
SIMD algorithms for Monte Carlo simulations of nuclear reactor cores,"
@ -228,3 +265,11 @@ Parallelism
- Paul K. Romano and Benoit Forget, "Parallel Fission Bank Algorithms in Monte
Carlo Criticality Calculations," *Nucl. Sci. Eng.*, **170**, 125--135
(2012). `<http://hdl.handle.net/1721.1/73569>`_
---------
Depletion
---------
- Kai Huang, Hongchun Wu, Yunzhao Li, and Liangzhi Cao, "Generalized depletion
chain simplification based of significance analysis," *Proc. PHYSOR*, Sun
Valley, Idaho, May 1-5, 2016.

17
docs/source/usersguide/input.rst
View file

@ -725,13 +725,16 @@ a material default temperature.
``<temperature_method>`` Element
--------------------------------
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 "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).
The ``<temperature_method>`` element has an accepted value of "nearest",
"interpolation", or "multipole". 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).
*Default*: "nearest"

5
openmc/geometry.py
View file

@ -64,7 +64,7 @@ class Geometry(object):
if cell.id in volume_calc.results:
cell.add_volume_information(volume_calc)
def export_to_xml(self):
def export_to_xml(self, path='geometry.xml'):
"""Create a geometry.xml file that can be used for a simulation.
"""
@ -82,8 +82,7 @@ class Geometry(object):
# Write the XML Tree to the geometry.xml file
tree = ET.ElementTree(geometry_file)
tree.write("geometry.xml", xml_declaration=True, encoding='utf-8',
method="xml")
tree.write(path, xml_declaration=True, encoding='utf-8', method="xml")
def find(self, point):
"""Find cells/universes/lattices which contain a given point

31
openmc/material.py
View file

@ -41,19 +41,16 @@ class Material(object):
name : str, optional
Name of the material. If not specified, the name will be the empty
string.
temperature : str, optional
The temperature identifier applied to this material. The units are
in Kelvin and the temperature rounded to the nearest integer.
For example, a tempreature of 293.6K would be provided as '294K'
temperature : float, optional
Temperature of the material in Kelvin. If not specified, the material
inherits the default temperature applied to the model.
Attributes
----------
id : int
Unique identifier for the material
temperature : str
The temperature identifier applied to this material. The units are
in Kelvin and the temperature rounded to the nearest integer.
For example, a tempreature of 293.6K would be provided as '294K'
temperature : float
Temperature of the material in Kelvin.
density : float
Density of the material (units defined separately)
density_units : str
@ -217,12 +214,9 @@ class Material(object):
@temperature.setter
def temperature(self, temperature):
if temperature is not None:
cv.check_type('Temperature for Material ID="{0}"'.format(self._id),
temperature, basestring)
self._temperature = temperature
else:
self._temperature = ''
cv.check_type('Temperature for Material ID="{0}"'.format(self._id),
temperature, (Real, type(None)))
self._temperature = temperature
def set_density(self, units, density=None):
"""Set the density of the material
@ -631,9 +625,9 @@ class Material(object):
element.set("name", str(self._name))
# Create temperature XML subelement
if len(self.temperature) > 0:
if self.temperature is not None:
subelement = ET.SubElement(element, "temperature")
subelement.text = self.temperature
subelement.text = str(self.temperature)
# Create density XML subelement
subelement = ET.SubElement(element, "density")
@ -817,7 +811,7 @@ class Materials(cv.CheckedList):
xml_element = material.get_material_xml()
self._materials_file.append(xml_element)
def export_to_xml(self):
def export_to_xml(self, path='materials.xml'):
"""Create a materials.xml file that can be used for a simulation.
"""
@ -833,5 +827,4 @@ class Materials(cv.CheckedList):
# Write the XML Tree to the materials.xml file
tree = ET.ElementTree(self._materials_file)
tree.write("materials.xml", xml_declaration=True,
encoding='utf-8', method="xml")
tree.write(path, xml_declaration=True, encoding='utf-8', method="xml")

5
openmc/plots.py
View file

@ -616,7 +616,7 @@ class Plots(cv.CheckedList):
self._plots_file.append(xml_element)
def export_to_xml(self):
def export_to_xml(self, path='plots.xml'):
"""Create a plots.xml file that can be used by OpenMC.
"""
@ -631,5 +631,4 @@ class Plots(cv.CheckedList):
# Write the XML Tree to the plots.xml file
tree = ET.ElementTree(self._plots_file)
tree.write("plots.xml", xml_declaration=True,
encoding='utf-8', method="xml")
tree.write(path, xml_declaration=True, encoding='utf-8', method="xml")

5
openmc/settings.py
View file

@ -1118,7 +1118,7 @@ class Settings(object):
for r in self.resonance_scattering:
elem.append(r.to_xml_element())
def export_to_xml(self):
def export_to_xml(self, path='settings.xml'):
"""Create a settings.xml file that can be used for a simulation.
"""
@ -1162,8 +1162,7 @@ class Settings(object):
# Write the XML Tree to the settings.xml file
tree = ET.ElementTree(self._settings_file)
tree.write("settings.xml", xml_declaration=True,
encoding='utf-8', method="xml")
tree.write(path, xml_declaration=True, encoding='utf-8', method="xml")
class ResonanceScattering(object):

51
src/cross_section.F90
View file

@ -162,15 +162,33 @@ contains
! temperature. Note that there is no tolerance here, so this
! temperature could be very far off!
kT = sqrtkT**2
i_temp = minloc(abs(nuclides(i_nuclide) % kTs - kT), dim=1)
end if
else
! If not using multipole data, do a linear search on temperature
kT = sqrtkT**2
do i_temp = 1, size(nuclides(i_nuclide) % kTs)
if (abs(nuclides(i_nuclide) % kTs(i_temp) - kT) < &
K_BOLTZMANN*temperature_tolerance) exit
end do
select case (temperature_method)
case (TEMPERATURE_NEAREST)
! If using nearest temperature, do linear search on temperature
do i_temp = 1, size(nuc % kTs)
if (abs(nuc % kTs(i_temp) - kT) < K_BOLTZMANN * &
temperature_tolerance) exit
end do
case (TEMPERATURE_INTERPOLATION)
! Find temperatures that bound the actual temperature
do i_temp = 1, size(nuc % kTs) - 1
if (nuc % kTs(i_temp) <= kT .and. kT < nuc % kTs(i_temp + 1)) exit
end do
! Randomly sample between temperature i and i+1
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
! Evaluate multipole or interpolate
@ -317,10 +335,25 @@ contains
! Determine temperature for S(a,b) table
kT = sqrtkT**2
do i_temp = 1, size(sab_tables(i_sab) % kTs)
if (abs(sab_tables(i_sab) % kTs(i_temp) - kT) < &
K_BOLTZMANN*temperature_tolerance) exit
end do
if (temperature_method == TEMPERATURE_NEAREST) then
! If using nearest temperature, do linear search on temperature
do i_temp = 1, size(sab_tables(i_sab) % kTs)
if (abs(sab_tables(i_sab) % kTs(i_temp) - kT) < &
K_BOLTZMANN*temperature_tolerance) exit
end do
else
! Find temperatures that bound the actual temperature
do i_temp = 1, size(sab_tables(i_sab) % kTs) - 1
if (sab_tables(i_sab) % kTs(i_temp) <= kT .and. &
kT < sab_tables(i_sab) % kTs(i_temp + 1)) exit
end do
! Randomly sample between temperature i and i+1
f = (kT - sab_tables(i_sab) % kTs(i_temp)) / &
(sab_tables(i_sab) % kTs(i_temp + 1) - sab_tables(i_sab) % kTs(i_temp))
if (f > prn()) i_temp = i_temp + 1
end if
! Get pointer to S(a,b) table
associate (sab => sab_tables(i_sab) % data(i_temp))

8
src/input_xml.F90
View file

@ -4922,7 +4922,7 @@ contains
call names % push_back('Ga0')
call densities % push_back(density)
else
call names % push_back('Ha69')
call names % push_back('Ga69')
call densities % push_back(density * 0.60108_8)
call names % push_back('Ga71')
call densities % push_back(density * 0.39892_8)
@ -5814,7 +5814,7 @@ contains
file_id = file_open(libraries(i_library) % path, 'r')
group_id = open_group(file_id, name)
call sab_tables(i_sab) % from_hdf5(group_id, sab_temps(i_sab), &
temperature_tolerance)
temperature_method, temperature_tolerance)
call close_group(group_id)
call file_close(file_id)
@ -5967,6 +5967,7 @@ contains
integer :: i, j
integer :: i_library
integer :: method
integer(HID_T) :: file_id
integer(HID_T) :: group_id
real(8) :: xs_cdf_sum
@ -5994,8 +5995,9 @@ contains
! Read nuclide data from HDF5
file_id = file_open(libraries(i_library) % path, 'r')
group_id = open_group(file_id, name)
method = TEMPERATURE_NEAREST
call resonant_nuc % from_hdf5(group_id, temperature, &
TEMPERATURE_NEAREST, 1000.0_8)
method, 1000.0_8)
call close_group(group_id)
call file_close(file_id)

43
src/nuclide_header.F90
View file

@ -190,7 +190,7 @@ module nuclide_header
class(Nuclide), intent(inout) :: this
integer(HID_T), intent(in) :: group_id
type(VectorReal), intent(in) :: temperature ! list of desired temperatures
integer, intent(in) :: method
integer, intent(inout) :: method
real(8), intent(in) :: tolerance
integer :: i
@ -241,11 +241,22 @@ module nuclide_header
call read_dataset(temps_available(i), kT_group, trim(dset_names(i)))
temps_available(i) = temps_available(i) / K_BOLTZMANN
end do
call sort(temps_available)
! If only one temperature is available, revert to nearest temperature
if (size(temps_available) == 1 .and. &
method == TEMPERATURE_INTERPOLATION) then
call warning("Cross sections for " // trim(this % name) // " are only &
&available at one temperature. Reverting to nearest temperature &
&method.")
method = TEMPERATURE_NEAREST
end if
! Determine actual temperatures to read
select case (method)
case (TEMPERATURE_NEAREST)
! Determine actual temperatures to read
TEMP_LOOP: do i = 1, temperature % size()
! Find nearest temperatures
do i = 1, temperature % size()
temp_desired = temperature % data(i)
i_closest = minloc(abs(temps_available - temp_desired), dim=1)
temp_actual = temps_available(i_closest)
@ -265,11 +276,31 @@ module nuclide_header
&for " // trim(this % name) // " at or near " // &
trim(to_str(nint(temp_desired))) // " K.")
end if
end do TEMP_LOOP
end do
case (TEMPERATURE_INTERPOLATION)
! TODO: Get bounding temperatures
call fatal_error("Temperature interpolation not yet implemented")
! If temperature interpolation or multipole is selected, get a list of
! bounding temperatures for each actual temperature present in the model
TEMP_LOOP: do i = 1, temperature % size()
temp_desired = temperature % data(i)
do j = 1, size(temps_available) - 1
if (temps_available(j) <= temp_desired .and. &
temp_desired < temps_available(j + 1)) then
if (find(temps_to_read, nint(temps_available(j))) == -1) then
call temps_to_read % push_back(nint(temps_available(j)))
end if
if (find(temps_to_read, nint(temps_available(j + 1))) == -1) then
call temps_to_read % push_back(nint(temps_available(j + 1)))
end if
cycle TEMP_LOOP
end if
end do
call fatal_error("Nuclear data library does not contain cross sections &
&for " // trim(this % name) // " at temperatures that bound " // &
trim(to_str(nint(temp_desired))) // " K.")
end do TEMP_LOOP
case (TEMPERATURE_MULTIPOLE)
! Add first available temperature

71
src/sab_header.F90
View file

@ -80,10 +80,11 @@ module sab_header
contains
subroutine salphabeta_from_hdf5(this, group_id, temperature, tolerance)
subroutine salphabeta_from_hdf5(this, group_id, temperature, method, tolerance)
class(SAlphaBeta), intent(inout) :: this
integer(HID_T), intent(in) :: group_id
type(VectorReal), intent(in) :: temperature ! list of temperatures
integer, intent(in) :: method
real(8), intent(in) :: tolerance
integer :: i, j
@ -142,25 +143,55 @@ contains
call read_dataset(temps_available(i), kT_group, trim(dset_names(i)))
temps_available(i) = temps_available(i) / K_BOLTZMANN
end do
call sort(temps_available)
! Determine actual temperatures to read
TEMP_LOOP: do i = 1, temperature % size()
temp_desired = temperature % data(i)
i_closest = minloc(abs(temps_available - temp_desired), dim=1)
temp_actual = temps_available(i_closest)
if (abs(temp_actual - temp_desired) < tolerance) then
if (find(temps_to_read, nint(temp_actual)) == -1) then
call temps_to_read % push_back(nint(temp_actual))
select case (method)
case (TEMPERATURE_NEAREST)
! Determine actual temperatures to read
do i = 1, temperature % size()
temp_desired = temperature % data(i)
i_closest = minloc(abs(temps_available - temp_desired), dim=1)
temp_actual = temps_available(i_closest)
if (abs(temp_actual - temp_desired) < tolerance) then
if (find(temps_to_read, nint(temp_actual)) == -1) then
call temps_to_read % push_back(nint(temp_actual))
end if
else
call fatal_error("Nuclear data library does not contain cross sections &
&for " // trim(this % name) // " at or near " // &
trim(to_str(nint(temp_desired))) // " K.")
end if
else
call fatal_error("Nuclear data library does not contain cross sections &
&for " // trim(this % name) // " at or near " // &
trim(to_str(nint(temp_desired))) // " K.")
end if
end do TEMP_LOOP
end do
! TODO: If using interpolation, add a block to add bounding temperatures for
! each
case (TEMPERATURE_INTERPOLATION)
! If temperature interpolation or multipole is selected, get a list of
! bounding temperatures for each actual temperature present in the model
TEMP_LOOP: do i = 1, temperature % size()
temp_desired = temperature % data(i)
do j = 1, size(temps_available) - 1
if (temps_available(j) <= temp_desired .and. &
temp_desired < temps_available(j + 1)) then
if (find(temps_to_read, nint(temps_available(j))) == -1) then
call temps_to_read % push_back(nint(temps_available(j)))
end if
if (find(temps_to_read, nint(temps_available(j + 1))) == -1) then
call temps_to_read % push_back(nint(temps_available(j + 1)))
end if
cycle TEMP_LOOP
end if
end do
call fatal_error("Nuclear data library does not contain cross sections &
&for " // trim(this % name) // " at temperatures that bound " // &
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
call sort(temps_to_read)
@ -301,6 +332,12 @@ contains
end do
end associate
end do
! Clear data on correlated angle-energy object
deallocate(correlated_dist % breakpoints)
deallocate(correlated_dist % interpolation)
deallocate(correlated_dist % energy)
deallocate(correlated_dist % distribution)
end if
call close_group(inelastic_group)

2
tests/test_source/test_source.py
View file

@ -13,7 +13,7 @@ import openmc
class SourceTestHarness(PyAPITestHarness):
def _build_inputs(self):
mat1 = openmc.Material(material_id=1, temperature='294')
mat1 = openmc.Material(material_id=1, temperature=294)
mat1.set_density('g/cm3', 4.5)
mat1.add_nuclide(openmc.Nuclide('U235'), 1.0)
materials = openmc.Materials([mat1])