The Equation of State API

This page describes the equation of state API in detail. For just the information needed to get started, check out the getting started page.

The `Real` Type

singularity-eos defines the singularity::Real type as a proxy for the float and double types. We currently resolve Real to a double precision number, however we plan to have the option to select different precisions at compile time in the future.

The parallelism model

For the most part, singularity-eos tries to be agnostic to how you parallelize your code on-node. (It knows nothing at all about distributed memory parallelism.) An EOS object can be copied into any parallel code block by value (see below) and scalar calls do not attempt any internal multi-threading, meaning EOS objects are not thread-safe, but are compatible with thread safety, assuming the user calls them appropriately. The main complication is lambda arrays, which are discussed below.

The vector EOS method overloads are a bit different. These are thread-parallel operations launched by singularity-EOS. They run in parallel, and ordering between indices of vectors cannot be assumed. Therefore care must taken in memory layout to avoid race conditions. The type of parallelism used depends on how singularity-eos is compiled. If the Kokkos backend is used, any parallel dispatch supported by Kokkos is supported.

A more generic version of the vector calls exists in the Evaluate method, which allows the user to specify arbitrary parallel dispatch models by writing their own loops. See the relevant section below.

Variants

The equation of state library is object oriented, and uses a kind of type erasure called a Variant. (Technically we use a backport of this C++ feture to C++11, see: mpark variant.) The salient detail is that a variant is a kind of compile-time polymorphism.

The singularity::EOS class is generic and can be initialized as any equation of state model listed in the models section. Unlike with standard polymorphism, you don’t need to initialize your equation of state as a pointer. Rather, just use the assignment operator. For example:

singularity::EOS my_eos = singularity::IdealGas(gm1, Cv);

To make this machinery work, there’s an underlying variatic class, singularity::Variant, defined in singularity-eos/eos/eos_variant.hpp. Only methods defined for the singularity::Variant class are available for the equation of state models. Moreover, any new equation of state model must define all methods defined in the singularity::Variant class that call the visit function, or compile errors may occur.

If you wish to extract an underlying EOS model as an independent type, undoing the type erasure, you can do so with the get method. get is templated and type deduction is not possible. You must specify the type of the class you’re pulling out of the variant. For example:

auto my_ideal_gas = my_eos.get<singularity::IdealGas>();

This will give you access to methods and fields which may be unique to a class but not shared by the Variant.

The EOS model also allows some host-side introspection. The method

static std::string EosType();

returns a string representing the equation of state an EOS object currently is. For example:

auto tpe_str = my_ideal_gas.EosType();
// prints "IdealGas"
std::cout << tpe_str << std::endl;

Similarly the method

void PrintParams() const;

prints relevant parameters that the EOS object was created with, such as the Gruneisen coefficient and specific heat for an ideal gas model.

If you would like to create your own custom variant with additional models (or a subset of models), you may do so by using the eos_variant class. For example,

#include <singularity-eos/eos.hpp>
using namespace singularity;

using MyEOS_t = eos_variant<IdealGas, Gruneisen>;

This will create a new type, MyEOS_t which contains only the IdealGas and Gruneisen classes. (All of these live under the singularity namespace.)

Reference Semantics and `GetOnDevice`

Equation of state objects in singularity-eos have so-called reference-semantics. This means that when a variable is copied or assigned, the copy is shallow, and underlying data is not moved, only metadata. For analytic models this is essentially irrelevant, the only data they contain is metadata, which is copied. For tabulated models such as SpinerEOS, this matters more.

In a heterogenous environment, e.g., where both a CPU and an GPU are available, data is allocated on the host by default. It can be copied to device via

void EOS::GetOnDevice()

which can be called as, e.g.,

eos.GetOnDevice();

Once data is on device, EOS objects can be trivially copied into device kernels by value. The copy will be shallow, but the data will be available on device. In Cuda, this may mean passing the EOS in as a function parameter into a kernel. In a higher-level abstraction like Kokkos, simply capture the object into a device lambda by value.

Underlying data is not reference-counted, and must be freed by hand. This can be achieved via the

void EOS::Finalize()

method, which can be called as, e.g.,

eos.Finalize();

Accessors and Indexers

Many functions in singularity-eos accept accessors, also called indexers. An accessor is any object with a square bracket operator. One-dimensional arrays, pointers, and std::vector<double> are all examples of what we call an accessor. However, the value of an accessor is it doesn’t have to be an array. You can create an accessor class that wraps your preferred memory layout, and singularity-eos will handle it appropriately. An accessor that indexes into an array with some stride might look like this:

struct Indexer {
  Indexer(int stride, double *array) : stride_(stride), A_(array) {}
  double &operator[](int i) {
    return A_[stride*i];
  }
  double *A_;
  int stride_;
};

The Vector API and the lambda optional arguments all use accessors, as discussed below.

Vector and Scalar API

Most EOS methods have both scalar and vector overloads, where the scalar version returns a value, and the vector version modifies an array. By default the vector version is called from host on device (if singularity-eos was compiled for device).

The vector API is templated to accept accessors. We do note, however, that vectorization may suffer if your underlying data structure is not contiguous in memory.

EOSPAC Vector Functions

For performance reasons EOSPAC vector calls only support contiguous memory buffers as input and output. They also require an additional scratch buffer.

These changes are needed to allow passing buffers directly into EOSPAC, taking advantage of EOSPAC options, and avoiding unnecessary copies.

The size of the needed scratch buffer depends on which EOS function is called and the number of elements in the vector. Use the scratch_size(func_name, num_elements) static member function to determine the size needed for an individual function or max_scratch_size(num_elements) to retrieve the maximum needed by any available member function.

// std::vector<double> density = ...;
// std::vector<double> energy = ...;
// std::vector<double> temperature = ...;

// determine size and allocate needed scratch buffer
auto sz = EOSPAC::scratch_size("TemperatureFromDensityInternalEnergy", density.size());
std::vector<double> scratch(sz / sizeof(double));

// call EOSPAC eos vector function with scratch buffer
eos.TemperatureFromDensityInternalEnergy(density.data(), energy.data(), temperature.data(),
                                         scratch.data(), density.size());

The Evaluate Method

A special call related to the vector calls is the Evaluate method. The Evaluate method requests the EOS object to evaluate almost arbitrary code, but in a way where the type of the underlying EOS object is resolved before this arbitrary code is evaluated. This means the code required to resolve the type of the variant is only executed once per Evaluate call. This can enable composite EOS calls, non-standard vector calls, and vector calls with non-standard loop structure.

The Evaluate call has the signature

template<typename Functor_t>
PORTABLE_INLINE_FUNCTION
void Evaluate(Functor_t f);

where a Functor_t is a class that must provide a void operator() const method templated on EOS type. Evaluate is decorated so that it may be evaluated on either host or device, depending on desired use-case. Alternatively, you may use an anonymous function with an auto argument as the input, e.g.,

// equivalent to [=], but with device markings
eos.Evaluate(PORTABLE_LAMBDA(auto eos) { /* my code snippet */ });

Warning

It can be dangerous to use functors with side-effects. Especially with GPUs it can produce very unintuitive behaviour. We recommend you only make the operator() non-const if you really know what you’re doing. And in the anonymous function case, we recommend you capture by value, not reference.

To see the utlity of the Evaluate function, it’s probably just easiest to provide an example. The following code evaluates the EOS on device and compares against a tabulated pressure. The total difference is summed using the Kokkos::parallel_reduce functionality in the Kokkos performance portability library.

// The functor we use is defined here.
// This class definition needs to be of appropriately global scope.
class CheckPofRE {
 public:
  CheckPofRE(Real *P, Real *rho, Real *sie, int N) : P_(P), rho_(rho), sie_(sie), N_(N) {}
  template <typename T>
  // this is a host-only call, but if you wanted to write
  // a function that you wanted to evaluate on device
  // you could add the
  // PORTABLE_INLINE_FUNCTION
  // decorator here.
  void operator()(const T &eos) const {
    // Capturing member functions of a class in a lambda typically causes problems
    // when launching a GPU kernel.
    // Better to pull out new variables to capture before launching a kernel.
    Real *P = P_;
    Real *rho = rho_;
    Real *sie = sie_;
    // reduction target
    Real tot_diff;
    // reduction op
    Kokkos::parallel_reduce(
        "MyCheckPofRE", N_,
        KOKKOS_LAMBDA(const int i, Real &diff) {
          diff += std::abs(P[i] - eos.PressureFromDensityInternalEnergy(rho[i], sie[i]));
        },
        tot_diff);
    std::cout << "Total difference = " << tot_diff << std::endl;
  }

 private:
  int N_;
  Real *P_;
  Real *rho_;
  Real *sie_;
};

// Here we construct our functor
// it is assumed the pointers to device memory P, rho, sie, are defined elsewhere.
CheckPofRE my_op(P, rho, sie, N);

// Here we call the evaluate function
eos.Evaluate(my_op);

// The above two lines could have been called "in-one" with:
// eos.Evaluate(CheckPofRE(P, rho, sie, N));

Alternatively, you could eliminate the functor and use an anonymous function with:

eos.Evaluate([=](auto eos) {
  Real tot_diff;
  Kokkos::parallel_reduce(
      "MyCheckPofRE", N_,
      KOKKOS_LAMBDA(const int i, Real &diff) {
        diff += std::abs(P[i] - eos.PressureFromDensityInternalEnergy(rho[i], sie[i]));
      },
      tot_diff);
  std::cout << "Total difference = " << tot_diff << std::endl;
});

This is not functionality that would be available with the standard vector calls provided by singularity-eos, at least not without chaining multiple parallel dispatch calls. Here we can do it in a single call.

Lambdas and Optional Parameters

Most methods for EOS objects accept an optional lambda parameter, which is an accessor as discussed above. lambda[i] should return a real number unless lambda==nullptr. Unless specified in the models section, this parameter does nothing, and the default type is Real* with a default value of nullptr

However, some models require or benefit from additional information. For example models with internal root finds can leverage initial guesses and models with composition mixing parameters may need additional input to return a meaningful state.

EOS models are introspective and can provide the desired/required size of the lambda array with:

int EOS::nlambda()

which is the desired size of the lambda array per scalar call. For vector calls, there should be one such accessor per grid point. A vector accessor for lambda should return an accessor at each index. A trivial example of such an indexer for lambda might be the null indexer:

class NullIndexer {
  Real *operator[](int i) { return nullptr; }
};

As a general rule, to avoid race conditions, you will want at least one lambda array (or subview of a larger memory allocation) per thread. You may want one array per point you are evaluating on. Ideally these arrays are persistent between EOS calls, to minimize latency due to malloc and free. Several models, such as SpinerEOS also use the persistency of these arrays to cache useful quantities for a performance boost.

EOS Modifiers

EOS models can be modified by templated classes we call modifiers. A modifier has exactly the same API as an EOS, but provides some internal transformation on inputs and outputs. For example the ShiftedEOS modifier changes the reference energy of a given EOS model by shifting all energies up or down. Modifiers can be used to, for example, production-harden a model. Only certain combinations of EOS and modifier are permitted by the defualt Variant. For example, only IdealGas, SpinerEOS, and StellarCollapse support the RelativisticEOS and UnitSystem modifiers. All models support the ShiftedEOS and ScaledEOS modifiers. However, note that modifiers do not commute, and only one order is supported. The ordering, inside-out, is UnitSystem or RelativisticEOS, then ScaledEOS, then ShiftedEOS.

A modified equation of state can be built up iteratively. To check if the equation of state currently stored in the variant can modified, you may call

template<> bool ModifiedInVariant<Mod>() const;

where Mod is the type of the modifier you want to apply, for example ShiftedEOS. If this function returns true, then you can apply a modifier with the function

Variant Modify<Mod>(Args &&..args) const;

where again Mod is the modifier you wish to apply, and args are the arguments to the constructor for that modifier, e.g., the shift. For example, one might build up a shifted or scaled eos with a code block like this:

using namespace singularity;
EOS eos = IdealGas(gm1, cv);
if (do_shift) {
  eos = eos.template Modify<ShiftedEOS>(shift);
}
if (do_scale) {
  eos = eos.template Modify<ScaledEOS>(scale);
}

Relevant to the broad singularity-eos API, EOS models provide introspection. To check if an EOS is modified, call

bool IsModified() const;

This will return true for a modified model and false otherwise. Modifiers can also be undone. To get a completely unmodified EOS model, call

auto GetUnmodifiedObject();

The return value here will be either the type of the EOS variant type or the unmodified model (for example IdealGas) or, depending on whether this method was callled within a variant or on a standalone model outside a variant.

If you have chained modifiers, e.g., ShifedEOS<ScaledEOS<IdealGas>, you can undo only one of the modifiers with the

auto UnmodifyOnce();

method, which has the same return type pattern as above, but only undoes one level of modification.

For more details on modifiers, see the modifiers section. If you need a combination of modifiers not supported by default, we recommend building a custom variant as described above.

Preferred Inputs

Some equations of state, such as those built on tabulated data, are most performant when quantities, e.g., pressure, are requested in terms of density and temperature. Others may be most performant for density and specific internal energy.

Most fluid codes work in terms of density and energy. However, for a model that prefers density and temperature inputs, it may be better compute temperature first, then compute other quantities given density and temperature, rather than computing everything from density and energy.

singularity-eos offers some introspection to enable users to determine what the right sequence of calls to make is:

static constexpr unsigned long PreferredInput();

The return value is a bit field, represented as a number, where each nonzero bit in the field represents some thermodynamic quantity like density or temperature. You can check whether or not an eos prefers energy or temperature as an input via code like this:

using namespace singularity;
auto preferred_input = my_eos.PreferredInput();
bool en_preferred = preferred_input & thermalqs::specific_internal_energy;
bool temp_preferred = preferred_input & thermalqs::temperature;

Here the bitwise and operator masks out a specific flag, allowing one to check whether or not the bitfield contains that flag.

The available flags in the singulartiy::thermalqs namespace are currently: * thermalqs::none * thermalqs::density * thermalqs::specific_internal_energy * thermalqs::pressure * thermalqs::temperature * thermalqs::specific_heat * thermalqs::bulk_modulus * thermalqs::do_lambda * thermalqs::all_values

however, most EOS models only specify that they prefer density and temperature or density and specific internal energy.

Note

The thermalqs::do_lambda flag is a bit special. It specifies that eos-specific operations are to be performed on the additional quantities passed in through the lambda variable.

EOS Builder

The iterative construction of modifiers described above and in the modifiers section is object oriented. For convenience, we also provide a procedural, dispatch-based approach in the EOSBuilder namespace and header. The key function is

template <template <class> typename Mod, typename... Ts, typename... Args>
singularity::Variant<Ts...> Modify(const Variant<Ts...> &eos, Args &&...args);

where Mod is an EOS modifier, Variant is either your user-defined custom EOS variant type, or the pre-defined EOS type, the eos object is an EOS you’d like to modify (stored as a variant), and args are the additional arguments to the constructor of Mod beyond the object to modify. For example, initializing an IdealGas equation of state that is optionally shifted and scaled might look something like this:

using namespace singularity;
EOS eos = IdealGas(gm1, cv);
if (do_shift) {
  eos = EOSBuilder::Modify<ShiftedEOS>(eos, shift);
}
if (do_scale) {
  eos = EOSBuilder::Modify<ScaledEOS>(eos, scale);
}

Equation of State Methods Reference

Below the scalar functions are listed. In general, a vector version of each of these functions exists, which returns void and takes indexers of each input followed by each output. All of these functions are available on both host and device (if compiled for a system with a discrete accelerator).

Functions are named descriptively, and therefore the method names should be self explanatory. Unless specified, all units are in cgs. Unless specified, all functions work on device, if the code is compiled appropriately. The exceptions are constructors, GetOnDevice, and Finalize, all of which are host-only.

template <typename Indexer_t = Real*>
Real TemperatureFromDensityInternalEnergy(const Real rho, const Real sie,
                                          Indexer_t &&lambda = nullptr) const;

Returns temperature in Kelvin. Inputs are density in \(g/cm^3\) and specific internal energy in \(erg/g\). The vector equivalent of this function is

template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void
TemperatureFromDensityInternalEnergy(ConstRealIndexer &&rhos, ConstRealIndexer &&sies,
                                     RealIndexer &&temperatures, const int num,
                                     LambdaIndexer &&lambdas) const;

where rhos and sies are input arrays and temperatures is an output array. num is the size of those arrays and lambdas is an optional array of lambda arrays. In general, every scalar function that returns a real number given a thermodynamic state has a vector function with analogous signature. The optional lambda parameter is always last in the function signature. As they are all almost exactly analogous to their scalar counterparts, we will mostly not list the vector functions here.

template <typename Indexer_t = Real*>
Real InternalEnergyFromDensityTemperature(const Real rho, const Real temperature,
                                          Indexer_t &&lambda = nullptr) const;

returns specific internal energy in \(erg/g\) given a density in \(g/cm^3\) and a temperature in Kelvin.

template <typename Indexer_t = Real*>
Real PressureFromDensityTemperature(const Real rho, const Real temperature,
                                    Indexer_t &&lambda = nullptr) const;

returns pressure in Barye given density in \(g/cm^3\) and temperature in Kelvin.

template <typename Indexer_t = Real*>
Real PressureFromDensityInternalEnergy(const Real rho, const Real temperature,
                                       Indexer_t &&lambda = nullptr) const;

returns pressure in Barye given density in \(g/cm^3\) and specific internal energy in \(erg/g\).

template <typename Indexer_t = Real*>
Real SpecificHeatFromDensityTemperature(const Real rho, const Real temperature,
                                        Indexer_t &&lambda = nullptr) const;

returns specific heat capacity at constant volume, in units of \(erg/(g K)\) in terms of density in \(g/cm^3\) and temperature in Kelvin.

template <typename Indexer_t = Real*>
Real SpecificHeatFromDensityInternalEnergy(const Real rho, const Real sie,
                                           Indexer_t &&lambda = nullptr) const;

returns specific heat capacity at constant volume, in units of \(erg/(g K)\) in terms of density in \(g/cm^3\) and specific internal energy in \(erg/g\).

template <typename Indexer_t = Real*>
Real BulkModulusFromDensityTemperature(const Real rho, const Real temperature,
                                       Indexer_t &&lambda = nullptr) const;

returns the the bulk modulus

\[B_s = \rho (\partial P/\partial \rho)_s\]

in units of \(g cm^2/s^2\) given density in \(g/cm^3\) and temperature in Kelvin. For most material models, the square of the sound speed is given by

\[c_s^2 = \frac{B_S}{\rho}\]

Note that for relativistic models,

\[c_s^2 = \frac{B_S}{w}\]

where \(w = \rho h\) for specific entalpy \(h\) is the enthalpy by volume. The sound speed may also differ for, e.g., porous models, where the pressure is less directly correlated with the density.

template <typename Indexer_t = Real*>
Real BulkModulusFromDensityInternalEnergy(const Real rho, const Real sie,
                                          Indexer_t &&lambda = nullptr) const;

returns the bulk modulus in units of \(g cm^2/s^2\) given density in \(g/cm^3\) and specific internal energy in \(erg/g\).

template <typename Indexer_t = Real*>
Real GruneisenParamFromDensityTemperature(const Real rho, const Real temperature,
                                          Indexer_t &&lambda = nullptr) const;

returns the unitless Gruneisen parameter

\[\Gamma = \frac{1}{\rho}\left(\frac{\partial P}{\partial \varepsilon}\right)_\rho\]

given density in \(g/cm^3\) and temperature in Kelvin.

template <typename Indexer_t = Real*>
Real GruneisenParamFromDensityInternalEnergy(const Real rho, const Real sie,
                                             Indexer_t &&lambda = nullptr) const;

returns the unitless Gruneisen parameter given density in \(g/cm^3\) and specific internal energy in \(erg/g\).

The function

template <typename Indexer_t = Real*>
void ValuesAtReferenceState(Real &rho, Real &temp, Real &sie, Real &press,
                            Real &cv, Real &bmod, Real &dpde, Real &dvdt,
                            Indexer_t &&lambda = nullptr) const;

fills the density, temperature, specific internal energy, pressure, and thermodynamic derivatives a specifically chosen characteristic “reference” state. For terrestrial equations of state, this reference state is probably close to standard density and pressure. For astrophysical models, it will be chosen to be close to a representative energy and density scale.

The function

template <typename Indexer_t = Real*>
void FillEos(Real &rho, Real &temp, Real &energy,
             Real &press, Real &cv, Real &bmod,
             const unsigned long output,
             Indexer_t &&lambda = nullptr) const;

is a a bit of a special case. output is a bitfield represented as an unsigned 64 bit number. Quantities such pressure and specific_internal_energy can be represented in the output field by flipping the appropriate bits. There is one bit per quantity. FillEos sets all parameters (passed in by reference) requested in the output field utilizing all paramters not requested in the output flag, which are assumed to be input.

The output variable uses the same thermalqs flags as the PreferredInput method. If an insufficient number of variables are passed in as input, or if the input is not a combination supported by a given model, the function is expected to raise an error. The exact combinations of inputs and ouptuts supported is model dependent. However, the user will always be able to use density and temperature or internal energy as inputs and get all other quantities as outputs.

Methods Used for Mixed Cell Closures

Several methods were developed in support of mixed cell closures. In particular:

Real MinimumDensity() const;

and

Real MinimumTemperature() const;

provide bounds for valid inputs into a table, which can be used by a root finder to meaningful bound the root search. Similarly,

Real RhoPmin(const Real temp) const;

returns the density at which pressure is minimized for a given temperature. This is again useful for root finds.