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Merge pull request #233 from lanl/jhp/entropy
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Add general entropy functionality to EOS
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@jhp-lanl
jhp-lanl authored Mar 16, 2023
2 parents d4035f7 + 4655c06 commit 60d85f5
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3 changes: 3 additions & 0 deletions .gitignore
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Expand Up @@ -8,3 +8,6 @@ utils/variant
cmake-gen*
spack-build-*
spack-configure-*
._*
*.sublime*

8 changes: 5 additions & 3 deletions CHANGELOG.md
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Expand Up @@ -2,25 +2,27 @@

## Current develop

### Fixed (Repair, bugs, ect)
### Fixed (Repair bugs, etc)
- [[PR238]](https://github.com/lanl/singularity-eos/pull/238) Fixed broken examples
- [[PR232]](https://github.com/lanl/singularity-eos/pull/228) Fixed uninitialized cmake path variables
- [[PR228]](https://github.com/lanl/singularity-eos/pull/228) and [[PR229]](https://github.com/lanl/singularity-eos/pull/229) added untracked header files in cmake
- [[PR228]](https://github.com/lanl/singularity-eos/pull/228) added untracked header files in cmake
- [[PR215]](https://github.com/lanl/singularity-eos/pull/215) and [[PR216]](https://github.com/lanl/singularity-eos/pull/216) fix duplicate definition of EPS and fix CI
- [[PR232]](https://github.com/lanl/singularity-eos/pull/228) Fixed uninitialized cmake path variables

### Added (new features/APIs/variables/...)
- [[PR226]](https://github.com/lanl/singularity-eos/pull/226) added entropy interpolation to stellar collapse eos
- [[PR202]](https://github.com/lanl/singularity-eos/pull/202) added the Vinet analytical EOS wth test cases and documentation.
- [[PR226]](https://github.com/lanl/singularity-eos/pull/226) added entropy interpolation to stellar collapse eos
- [[PR209]](https://github.com/lanl/singularity-eos/pull/209) added more documentation around how to contribute to the project and also what a contributor can expect from the core team
- [[PR214]](https://github.com/lanl/singularity-eos/pull/214) added documentation about adding a new EOS
- [[PR228]](https://github.com/lanl/singularity-eos/pull/228) and [[PR229]](https://github.com/lanl/singularity-eos/pull/229) added untracked header files in cmake
- [[PR233]](https://github.com/lanl/singularity-eos/pull/233) Added entropy infrastructure to singularity. Add entropy for the ideal gas and modifiers while throwing an error for EOS where entropy is not implemented yet
- [[PR177]](https://github.com/lanl/singularity-eos/pull/177) added EOSPAC vector functions

### Changed (changing behavior/API/variables/...)
- [[PR223]](https://github.com/lanl/singularity-eos/pull/223) Update ports-of-call and add portable error handling
- [[PR234]](https://github.com/lanl/singularity-eos/pull/234) update ports-of-call to correct for undefined behavior in error handling
- [[PR219]](https://github.com/lanl/singularity-eos/pull/219) Removed static analysis from re-git pipeline
- [[PR233]](https://github.com/lanl/singularity-eos/pull/233) Exposed entropy for the EOS type (now required for future EOS)

### Infrastructure (changes irrelevant to downstream codes)
- [[PR190]](https://github.com/lanl/singularity-eos/pull/190) update CI on re-git
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517 changes: 401 additions & 116 deletions doc/sphinx/src/models.rst
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39 changes: 38 additions & 1 deletion doc/sphinx/src/modifiers.rst
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Expand Up @@ -65,7 +65,44 @@ energy. The pressure is unchanged under the operation
for some scale parameter :math:`s`. The ``ScaledEOS`` applies this
transformation to any equation of state, not just an ideal gas, where
the pressure may change.
the pressure may change for different scaling ratios.

Another way of understanding scaling ratios is that the pressure can be written
as

.. math::
P = \left(\frac{\partial F}{\partial V} \right)_T
where :math:`F` is the Helmholtz free energy. For a given scaling such that
:math:`\rho_\mathrm{eos} = s\rho_\mathrm{in}`, the volume obeys the inverse
scaling. Since the scaling ratio is constant, it can be substituted into the
above expression so that

.. math::
P = \left(\frac{\partial F_\mathrm{eos}}{\partial V_\mathrm{eos}} \right)_T
= \left(\frac{\partial F_\mathrm{in}}{\partial V_\mathrm{in}} \right)_T
= \left(\frac{\partial F_\mathrm{in}}{s \partial V_\mathrm{eos}} \right)_T
= \left(\frac{s\partial F_\mathrm{eos}}{s \partial V_\mathrm{eos}} \right)_T
which implies that the Helmholtz free energy must scale in the same way as
volume (inverse to density) in order to preserve the same pressure. Applying
this scaling to the definition of the Helmholtz free energy yields

.. math::
F_\mathrm{eos} = e_\mathrm{eos} - TS_\mathrm{eos} = \frac{1}{R} F_\mathrm{in}
= \frac{1}{R}e_\mathrm{in} - T\left(\frac{1}{R}S_\mathrm{in}\right),
where the implicaiton is that this inverse the scaling ratio should also be
applied to energy. The inverse scaling ratio must be applied to the entropy
here in order to ensure that all other thermodynamic potentials
(energy, entropy, and the Gibbs free energy) scale similarly.

where :math:`e` is the internal energy and :math:`S` is the entropy. The
implication is that the same scaling should be applied to the energy and entropy
to maintain thermodynamic consistency.

The constructor for ``ScaledEOS`` accepts the underlying model, and
the scale parameter. For example, a shifted ideal gas might be
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8 changes: 4 additions & 4 deletions doc/sphinx/src/sphinx-doc.rst
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Expand Up @@ -33,22 +33,22 @@ with shared machines or python distributions.
First, ensure that you are running a modern version of python (i.e. python 3 of
some flavor)

.. code-block::
:language:bash
.. code-block:: bash
$ python --version
Python 3.9.7
Then, use pip to install :code:`spinx` and the RTD theme

.. code-block::
:language:bash
.. code-block:: bash
pip install --user sphinx sphinx-rtd-theme
Now, navigate to the :code:`../doc/sphinx` directory where a :code:`make help`
shows all of the available ways to build the documentation

.. code-block::
:language:bash
$ make help
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121 changes: 57 additions & 64 deletions singularity-eos/eos/eos_base.hpp
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Expand Up @@ -15,9 +15,11 @@
#ifndef _SINGULARITY_EOS_EOS_EOS_BASE_
#define _SINGULARITY_EOS_EOS_EOS_BASE_

#include <cstring>
#include <string>

#include <ports-of-call/portability.hpp>
#include <ports-of-call/portable_errors.hpp>

namespace singularity {
namespace mfuncname {
Expand Down Expand Up @@ -50,7 +52,10 @@ namespace eos_base {
using EosBase<EOSDERIVED>::MinimumDensity; \
using EosBase<EOSDERIVED>::MinimumTemperature; \
using EosBase<EOSDERIVED>::PTofRE; \
using EosBase<EOSDERIVED>::FillEos;
using EosBase<EOSDERIVED>::FillEos; \
using EosBase<EOSDERIVED>::EntropyFromDensityTemperature; \
using EosBase<EOSDERIVED>::EntropyFromDensityInternalEnergy; \
using EosBase<EOSDERIVED>::EntropyIsNotEnabled;

/*
This is a CRTP that allows for static inheritance so that default behavior for
Expand Down Expand Up @@ -150,6 +155,48 @@ class EosBase {
PressureFromDensityInternalEnergy(rhos, sies, pressures, num, lambdas);
}
template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void EntropyFromDensityTemperature(ConstRealIndexer &&rhos,
ConstRealIndexer &&temperatures,
RealIndexer &&entropies, const int num,
LambdaIndexer &&lambdas) const {
static auto const name = SG_MEMBER_FUNC_NAME();
static auto const cname = name.c_str();
CRTP copy = *(static_cast<CRTP const *>(this));
portableFor(
cname, 0, num, PORTABLE_LAMBDA(const int i) {
entropies[i] =
copy.EntropyFromDensityTemperature(rhos[i], temperatures[i], lambdas[i]);
});
}
template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void
EntropyFromDensityTemperature(ConstRealIndexer &&rhos, ConstRealIndexer &&temperatures,
RealIndexer &&entropies, Real * /*scratch*/,
const int num, LambdaIndexer &&lambdas) const {
EntropyFromDensityTemperature(rhos, temperatures, entropies, num, lambdas);
}
template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void EntropyFromDensityInternalEnergy(ConstRealIndexer &&rhos,
ConstRealIndexer &&sies,
RealIndexer &&entropies, const int num,
LambdaIndexer &&lambdas) const {
static auto const name = SG_MEMBER_FUNC_NAME();
static auto const cname = name.c_str();
CRTP copy = *(static_cast<CRTP const *>(this));
portableFor(
cname, 0, num, PORTABLE_LAMBDA(const int i) {
entropies[i] =
copy.EntropyFromDensityInternalEnergy(rhos[i], sies[i], lambdas[i]);
});
}
template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void
EntropyFromDensityInternalEnergy(ConstRealIndexer &&rhos, ConstRealIndexer &&sies,
RealIndexer &&entropies, Real * /*scratch*/,
const int num, LambdaIndexer &&lambdas) const {
EntropyFromDensityInternalEnergy(rhos, sies, entropies, num, lambdas);
}
template <typename RealIndexer, typename ConstRealIndexer, typename LambdaIndexer>
inline void SpecificHeatFromDensityTemperature(ConstRealIndexer &&rhos,
ConstRealIndexer &&temperatures,
RealIndexer &&cvs, const int num,
Expand Down Expand Up @@ -339,69 +386,15 @@ class EosBase {
PORTABLE_INLINE_FUNCTION
Real RhoPmin(const Real temp) const { return 0.0; }

// Specialzied vector version of PTofRE maybe more suited for EOSPAC
// }
// template<typename RealIndexer, typename LambdaIndexer>
// inline
// void PTofRE(RealIndexer &&rhos, RealIndexer &&sies,
// RealIndexer &&presses, RealIndexer &&temps,
// RealIndexer &&dpdrs, RealIndexer &&dpdes,
// RealIndexer &&dtdrs, RealIndexer &&dtdes,
// const int num, LambdaIndexer &&lambdas) const {
// // Get the dervived class
// auto eos = static_cast<CRTP const&>(*this);

// // Lookup at density and energy
// eos.PressureFromDensityInternalEnergy(rhos, sies, num, presses,
// lambdas);
// eos.TemperatureFromDensityInternalEnergy(rhos, sies, num, temps,
// lambdas);
// // Peturbation factor
// Real factor = 1. + 1.0e-06;

// // Perturb densities and do lookups
// portableFor(
// 'PerturbDensities', 0, num, PORTABLE_LAMBDA(const int i) {
// rhos[i] *= factor;
// }
// );
// eos.PressureFromDensityInternalEnergy(rhos, sies, num, dpdrs,
// lambdas);
// eos.TemperatureFromDensityInternalEnergy(rhos, sies, num, dtdrs,
// lambdas);

// // Reset densities, perturb energies, and do lookups
// portableFor(
// 'PerturbEnergiesResetDensities', 0, num,
// PORTABLE_LAMBDA(const int i) {
// sies[i] *= factor;
// rhos[i] /= factor;
// }
// );
// eos.PressureFromDensityInternalEnergy(rhos, sies, dpdes, num,
// lambdas);
// eos.TemperatureFromDensityInternalEnergy(rhos, sies, dtdes, num,
// lambdas);

// // Reset the energies to their original values
// portableFor(
// 'ResetEnergies', 0, num, PORTABLE_LAMBDA(const int i) {
// sies[i] /= factor;
// }
// );

// // Calculate the derivatives
// portableFor(
// 'CalculateDerivatives', 0., num, PORTABLE_LAMBDA(const int i) {
// dpdrs[i] = (dpdrs[i] - presses[i]) / (rhos[i] * (1. - factor));
// dpdes[i] = (dpdes[i] - presses[i]) / (sies[i] * (1. - factor));
// dtdrs[i] = (dtdrs[i] - temps[i]) / (rhos[i] * (1. - factor));
// dtdes[i] = (dtdes[i] - temps[i]) / (sies[i] * (1. - factor));
// }
// );

// return;
// }
// Default entropy behavior is to return an error
PORTABLE_FORCEINLINE_FUNCTION
void EntropyIsNotEnabled(const char *eosname) const {
// Construct the error message using char* so it works on device
char msg[120] = "Entropy is not enabled for the '";
std::strcat(msg, eosname);
std::strcat(msg, "' EOS");
PORTABLE_ALWAYS_THROW_OR_ABORT(msg);
}
};
} // namespace eos_base
} // namespace singularity
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20 changes: 20 additions & 0 deletions singularity-eos/eos/eos_davis.hpp
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Expand Up @@ -60,6 +60,16 @@ class DavisReactants : public EosBase<DavisReactants> {
const Real rho, const Real sie, Real *lambda = nullptr) const {
return Ps(rho) + Gamma(rho) * rho * (sie - Es(rho));
}
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const {
EntropyIsNotEnabled("DavisReactants");
return 1.0;
}
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const {
EntropyIsNotEnabled("DavisReactants");
return 1.0;
}
PORTABLE_INLINE_FUNCTION Real SpecificHeatFromDensityTemperature(
const Real rho, const Real temp, Real *lambda = nullptr) const {
return SpecificHeatFromDensityInternalEnergy(
Expand Down Expand Up @@ -152,6 +162,16 @@ class DavisProducts : public EosBase<DavisProducts> {
const Real rho, const Real sie, Real *lambda = nullptr) const {
return Ps(rho) + rho * Gamma(rho) * (sie - Es(rho));
}
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const {
EntropyIsNotEnabled("DavisProducts");
return 1.0;
}
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const {
EntropyIsNotEnabled("DavisProducts");
return 1.0;
}
PORTABLE_INLINE_FUNCTION Real SpecificHeatFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const {
return _Cv;
Expand Down
19 changes: 19 additions & 0 deletions singularity-eos/eos/eos_eospac.hpp
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Expand Up @@ -54,6 +54,10 @@ class EOSPAC : public EosBase<EOSPAC> {
const Real rho, const Real temperature, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real PressureFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real SpecificHeatFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real SpecificHeatFromDensityInternalEnergy(
Expand Down Expand Up @@ -82,6 +86,8 @@ class EOSPAC : public EosBase<EOSPAC> {
using EosBase<EOSPAC>::InternalEnergyFromDensityTemperature;
using EosBase<EOSPAC>::PressureFromDensityTemperature;
using EosBase<EOSPAC>::PressureFromDensityInternalEnergy;
using EosBase<EOSPAC>::EntropyFromDensityTemperature;
using EosBase<EOSPAC>::EntropyFromDensityInternalEnergy;
using EosBase<EOSPAC>::SpecificHeatFromDensityTemperature;
using EosBase<EOSPAC>::SpecificHeatFromDensityInternalEnergy;
using EosBase<EOSPAC>::BulkModulusFromDensityTemperature;
Expand All @@ -90,6 +96,7 @@ class EOSPAC : public EosBase<EOSPAC> {
using EosBase<EOSPAC>::GruneisenParamFromDensityInternalEnergy;
using EosBase<EOSPAC>::PTofRE;
using EosBase<EOSPAC>::FillEos;
using EosBase<EOSPAC>::EntropyIsNotEnabled;

// EOSPAC vector implementations
template <typename LambdaIndexer>
Expand Down Expand Up @@ -810,6 +817,12 @@ PORTABLE_INLINE_FUNCTION Real EOSPAC::PressureFromDensityTemperature(const Real
return Real(pressureFromSesame(P[0]));
}

PORTABLE_INLINE_FUNCTION Real EOSPAC::EntropyFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda) const {
EntropyIsNotEnabled("EOSPAC");
return 1.0;
}

PORTABLE_INLINE_FUNCTION void EOSPAC::FillEos(Real &rho, Real &temp, Real &sie,
Real &press, Real &cv, Real &bmod,
const unsigned long output,
Expand Down Expand Up @@ -923,6 +936,12 @@ PORTABLE_INLINE_FUNCTION Real EOSPAC::PressureFromDensityInternalEnergy(
Real temp = TemperatureFromDensityInternalEnergy(rho, sie, lambda);
return PressureFromDensityTemperature(rho, temp, lambda);
}
PORTABLE_INLINE_FUNCTION Real EOSPAC::EntropyFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda) const {
using namespace EospacWrapper;
const Real temp = TemperatureFromDensityInternalEnergy(rho, sie, lambda);
return EntropyFromDensityTemperature(rho, temp, lambda);
}
PORTABLE_INLINE_FUNCTION Real EOSPAC::SpecificHeatFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda) const {
using namespace EospacWrapper;
Expand Down
16 changes: 16 additions & 0 deletions singularity-eos/eos/eos_gruneisen.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -76,6 +76,10 @@ class Gruneisen : public EosBase<Gruneisen> {
const Real rho, const Real temperature, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real PressureFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityTemperature(
const Real rho, const Real temperature, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real EntropyFromDensityInternalEnergy(
const Real rho, const Real sie, Real *lambda = nullptr) const;
PORTABLE_INLINE_FUNCTION Real SpecificHeatFromDensityTemperature(
const Real rho, const Real temperatummmmmmre, Real *lambda = nullptr) const {
return _Cv;
Expand Down Expand Up @@ -310,6 +314,12 @@ PORTABLE_INLINE_FUNCTION Real Gruneisen::PressureFromDensityInternalEnergy(
}
return P_H + Gamma(rho) * rho * (sie - E_H);
}
PORTABLE_INLINE_FUNCTION Real Gruneisen::EntropyFromDensityInternalEnergy(
const Real rho_in, const Real sie, Real *lambda) const {
const Real rho = std::min(rho_in, _rho_max);
EntropyIsNotEnabled("Gruneisen");
return 1.0;
}
PORTABLE_INLINE_FUNCTION Real Gruneisen::BulkModulusFromDensityInternalEnergy(
const Real rho_in, const Real sie, Real *lambda) const {
using namespace gruneisen_utils;
Expand All @@ -332,6 +342,12 @@ PORTABLE_INLINE_FUNCTION Real Gruneisen::PressureFromDensityTemperature(
return PressureFromDensityInternalEnergy(
rho, InternalEnergyFromDensityTemperature(rho, temp));
}
PORTABLE_INLINE_FUNCTION Real Gruneisen::EntropyFromDensityTemperature(
const Real rho_in, const Real temp, Real *lambda) const {
const Real rho = std::min(rho_in, _rho_max);
const Real sie = InternalEnergyFromDensityTemperature(rho, temp);
return EntropyFromDensityInternalEnergy(rho, sie);
}
PORTABLE_INLINE_FUNCTION Real Gruneisen::BulkModulusFromDensityTemperature(
const Real rho_in, const Real temp, Real *lambda) const {
const Real rho = std::min(rho_in, _rho_max);
Expand Down
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