Remove EOS template parameter from compositional fluid model

src/coreComponents/constitutive/CMakeLists.txt

@@ -29,6 +29,7 @@ set( constitutive_headers
      dispersion/DispersionFields.hpp
      dispersion/DispersionSelector.hpp
      dispersion/LinearIsotropicDispersion.hpp     
+     fluid/multifluid/DataTypes.hpp
      fluid/multifluid/Layouts.hpp
      fluid/multifluid/MultiFluidSelector.hpp
      fluid/multifluid/MultiFluidBase.hpp
@@ -64,12 +65,14 @@ set( constitutive_headers
      fluid/multifluid/compositional/functions/CompositionalProperties.hpp     
      fluid/multifluid/compositional/functions/CompositionalPropertiesImpl.hpp     
      fluid/multifluid/compositional/functions/CubicEOSPhaseModel.hpp     
+     fluid/multifluid/compositional/functions/FugacityCalculator.hpp
      fluid/multifluid/compositional/functions/KValueInitialization.hpp
      fluid/multifluid/compositional/functions/NegativeTwoPhaseFlash.hpp
      fluid/multifluid/compositional/functions/RachfordRice.hpp
      fluid/multifluid/compositional/models/ComponentProperties.hpp
      fluid/multifluid/compositional/models/CompositionalDensity.hpp
      fluid/multifluid/compositional/models/ConstantViscosity.hpp
+     fluid/multifluid/compositional/models/EquationOfState.hpp
      fluid/multifluid/compositional/models/FunctionBase.hpp
      fluid/multifluid/compositional/models/LohrenzBrayClarkViscosity.hpp
      fluid/multifluid/compositional/models/LohrenzBrayClarkViscosityImpl.hpp
@@ -220,14 +223,13 @@ set( constitutive_sources
      fluid/multifluid/CO2Brine/functions/WaterDensity.cpp
      fluid/multifluid/compositional/models/CompositionalDensity.cpp
      fluid/multifluid/compositional/models/ConstantViscosity.cpp
+     fluid/multifluid/compositional/models/EquationOfState.cpp
      fluid/multifluid/compositional/models/LohrenzBrayClarkViscosity.cpp
      fluid/multifluid/compositional/models/NegativeTwoPhaseFlashModel.cpp
      fluid/multifluid/compositional/CompositionalMultiphaseFluid.cpp
      fluid/multifluid/compositional/CompositionalMultiphaseFluidUpdates.cpp
-     fluid/multifluid/compositional/PVTDriverRunTestCompositionalPR.cpp
-     fluid/multifluid/compositional/PVTDriverRunTestCompositionalPRLBC.cpp
-     fluid/multifluid/compositional/PVTDriverRunTestCompositionalSRK.cpp
-     fluid/multifluid/compositional/PVTDriverRunTestCompositionalSRKLBC.cpp
+     fluid/multifluid/compositional/PVTDriverRunTestCompositionalTwoPhaseConstantViscosity.cpp
+     fluid/multifluid/compositional/PVTDriverRunTestCompositionalTwoPhaseLohrenzBrayClarkViscosity.cpp
      fluid/multifluid/reactive/ReactiveBrineFluid.cpp
      fluid/multifluid/reactive/ReactiveMultiFluid.cpp
      fluid/multifluid/reactive/ReactiveFluidDriver.cpp

src/coreComponents/constitutive/fluid/multifluid/DataTypes.hpp

@@ -0,0 +1,43 @@
+/*
+ * ------------------------------------------------------------------------------------------------------------
+ * SPDX-License-Identifier: LGPL-2.1-only
+ *
+ * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC
+ * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University
+ * Copyright (c) 2018-2020 TotalEnergies
+ * Copyright (c) 2019-     GEOSX Contributors
+ * All rights reserved
+ *
+ * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details.
+ * ------------------------------------------------------------------------------------------------------------
+ */
+
+/**
+ * @file DataTypes.hpp
+ */
+
+#ifndef GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_DATATYPES_HPP
+#define GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_DATATYPES_HPP
+
+#include "Layouts.hpp"
+#include "constitutive/fluid/multifluid/MultiFluidUtils.hpp"
+
+namespace geos
+{
+namespace constitutive
+{
+namespace multifluid
+{
+
+using PhaseProp = MultiFluidVar< real64, 3, multifluid::LAYOUT_PHASE, multifluid::LAYOUT_PHASE_DC >;
+using PhaseComp = MultiFluidVar< real64, 4, multifluid::LAYOUT_PHASE_COMP, multifluid::LAYOUT_PHASE_COMP_DC >;
+using FluidProp = MultiFluidVar< real64, 2, multifluid::LAYOUT_FLUID, multifluid::LAYOUT_FLUID_DC >;
+
+using CompositionSlice = arraySlice1d< real64, compflow::USD_COMP - 1 >;
+using CompositionSliceConst = arraySlice1d< real64 const, compflow::USD_COMP - 1 >;
+
+} // namespace multifluid
+} // namespace constitutive
+} // namespace geos
+
+#endif //GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_DATATYPES_HPP

src/coreComponents/constitutive/fluid/multifluid/MultiFluidBase.hpp

@@ -19,17 +19,17 @@
 #ifndef GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_MULTIFLUIDBASE_HPP_
 #define GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_MULTIFLUIDBASE_HPP_
 
-#include "common/DataLayouts.hpp"
 #include "constitutive/ConstitutiveBase.hpp"
-#include "constitutive/fluid/multifluid/Layouts.hpp"
+#include "constitutive/fluid/multifluid/DataTypes.hpp"
 #include "constitutive/fluid/multifluid/MultiFluidConstants.hpp"
-#include "constitutive/fluid/multifluid/MultiFluidUtils.hpp"
 
 namespace geos
 {
 namespace constitutive
 {
 
+using namespace multifluid;
+
 class MultiFluidBase : public ConstitutiveBase
 {
 public:
@@ -204,13 +204,6 @@ class MultiFluidBase : public ConstitutiveBase
     static constexpr char const * checkPVTTablesRangesString() { return "checkPVTTablesRanges"; }
   };
 
-
-public:
-
-  using PhaseProp = MultiFluidVar< real64, 3, multifluid::LAYOUT_PHASE, multifluid::LAYOUT_PHASE_DC >;
-  using PhaseComp = MultiFluidVar< real64, 4, multifluid::LAYOUT_PHASE_COMP, multifluid::LAYOUT_PHASE_COMP_DC >;
-  using FluidProp = MultiFluidVar< real64, 2, multifluid::LAYOUT_FLUID, multifluid::LAYOUT_FLUID_DC >;
-
 public:
   class KernelWrapper
   {

src/coreComponents/constitutive/fluid/multifluid/MultiFluidSelector.hpp

@@ -39,41 +39,41 @@ template< typename LAMBDA >
 void constitutiveUpdatePassThru( MultiFluidBase const & fluid,
                                  LAMBDA && lambda )
 {
-  ConstitutivePassThruHandler< DeadOilFluid,
-                               BlackOilFluid,
-                               CompositionalTwoPhasePengRobinsonConstantViscosity,
-                               CompositionalTwoPhaseSoaveRedlichKwongConstantViscosity,
-//                               CompositionalTwoPhasePengRobinsonLBCViscosity,
-//                               CompositionalTwoPhaseSoaveRedlichKwongLBCViscosity,
+  ConstitutivePassThruHandler< BlackOilFluid,
+                               CO2BrinePhillipsFluid,
+                               CO2BrineEzrokhiFluid,
+                               CO2BrinePhillipsThermalFluid,
+// Activating these two on device builds will lead to compiler segfault.
+// Need to split compilation units for all the options
+#if !defined(GEOS_DEVICE_COMPILE)
+                               CO2BrineEzrokhiThermalFluid,
+                               CompositionalTwoPhaseLohrenzBrayClarkViscosity,
+#endif
+                               CompositionalTwoPhaseConstantViscosity,
 #ifdef GEOSX_USE_PVTPackage
                                CompositionalMultiphaseFluidPVTPackage,
 #endif
-                               CO2BrinePhillipsFluid,
-                               CO2BrineEzrokhiFluid,
-                               CO2BrinePhillipsThermalFluid
-//                               ,CO2BrineEzrokhiThermalFluid   "Uncommenting this will lead to compiler segfault. Need to split compilation
-// units for all the options"
+                               DeadOilFluid
                                >::execute( fluid, std::forward< LAMBDA >( lambda ) );
 }
 
 template< typename LAMBDA >
 void constitutiveUpdatePassThru( MultiFluidBase & fluid,
                                  LAMBDA && lambda )
 {
-  ConstitutivePassThruHandler< DeadOilFluid,
-                               BlackOilFluid,
-                               CompositionalTwoPhasePengRobinsonConstantViscosity,
-                               CompositionalTwoPhaseSoaveRedlichKwongConstantViscosity,
-//                               CompositionalTwoPhasePengRobinsonLBCViscosity,
-//                               CompositionalTwoPhaseSoaveRedlichKwongLBCViscosity,
+  ConstitutivePassThruHandler< BlackOilFluid,
+                               CO2BrinePhillipsFluid,
+                               CO2BrineEzrokhiFluid,
+                               CO2BrinePhillipsThermalFluid,
+#if !defined(GEOS_DEVICE_COMPILE)
+                               CO2BrineEzrokhiThermalFluid,
+                               CompositionalTwoPhaseLohrenzBrayClarkViscosity,
+#endif
+                               CompositionalTwoPhaseConstantViscosity,
 #ifdef GEOSX_USE_PVTPackage
                                CompositionalMultiphaseFluidPVTPackage,
 #endif
-                               CO2BrinePhillipsFluid,
-                               CO2BrineEzrokhiFluid,
-                               CO2BrinePhillipsThermalFluid
-                               //,CO2BrineEzrokhiThermalFluid   "Uncommenting this will lead to compiler segfault. Need to split compilation
-// units for all the options"
+                               DeadOilFluid
                                >::execute( fluid, std::forward< LAMBDA >( lambda ) );
 }
 

src/coreComponents/constitutive/fluid/multifluid/PVTDriver.cpp

@@ -313,6 +313,10 @@ void PVTDriver::compareWithBaseline()
   {
     headerRows += getFluid().numFluidPhases();
   }
+  if( m_outputMassDensity )
+  {
+    headerRows++;
+  }
 
   string line;
   for( integer row=0; row < headerRows; ++row )
@@ -337,7 +341,9 @@ void PVTDriver::compareWithBaseline()
       GEOS_THROW_IF( error > MultiFluidConstants::baselineTolerance,
                      "Results do not match baseline at data row " << row+1
                                                                   << " (row " << row+headerRows << " with header)"
-                                                                  << " and column " << col+1, std::runtime_error );
+                                                                  << " and column " << col+1
+                                                                  << " file: " << value << ", calculated: " << m_table[row][col],
+                     std::runtime_error );
     }
   }
 

src/coreComponents/constitutive/fluid/multifluid/compositional/CompositionalMultiphaseFluid.cpp

@@ -53,6 +53,11 @@ CompositionalMultiphaseFluid( string const & name, Group * const parent )
   getWrapperBase( viewKeyStruct::componentMolarWeightString() ).setInputFlag( InputFlags::REQUIRED );
   getWrapperBase( viewKeyStruct::phaseNamesString() ).setInputFlag( InputFlags::REQUIRED );
 
+  registerWrapper( viewKeyStruct::equationsOfStateString(), &m_equationsOfStateNames ).
+    setInputFlag( InputFlags::REQUIRED ).
+    setDescription( "List of equation of state types for each phase. Valid options:\n* " +
+                    EnumStrings< compositional::EquationOfStateType >::concat( "\n* " ) );
+
   registerWrapper( viewKeyStruct::componentCriticalPressureString(), &m_componentCriticalPressure ).
     setInputFlag( InputFlags::REQUIRED ).
     setDescription( "Component critical pressures" );
@@ -87,19 +92,10 @@ integer CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::getWaterP
   return PVTProps::PVTFunctionHelpers::findName( m_phaseNames, expectedWaterPhaseNames, viewKeyStruct::phaseNamesString() );
 }
 
-// Naming conventions
-namespace compositional
-{
-template< int NP > struct PhaseName {};
-template<> struct PhaseName< 2 > { static constexpr char const * catalogName() { return "TwoPhase"; } };
-template<> struct PhaseName< 3 > { static constexpr char const * catalogName() { return "ThreePhase"; } };
-}
-
 template< typename FLASH, typename PHASE1, typename PHASE2, typename PHASE3 >
 string CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::catalogName()
 {
-  return GEOS_FMT( "Compositional{}Fluid{}{}",
-                   compositional::PhaseName< FLASH::KernelWrapper::getNumberOfPhases() >::catalogName(),
+  return GEOS_FMT( "Compositional{}Fluid{}",
                    FLASH::catalogName(),
                    PHASE1::Viscosity::catalogName() );
 }
@@ -134,10 +130,13 @@ void CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::postProcessI
                           InputError );
 
   };
+  checkInputSize( m_equationsOfStateNames, NP, viewKeyStruct::equationsOfStateString() );
   checkInputSize( m_componentCriticalPressure, NC, viewKeyStruct::componentCriticalPressureString() );
   checkInputSize( m_componentCriticalTemperature, NC, viewKeyStruct::componentCriticalTemperatureString() );
   checkInputSize( m_componentAcentricFactor, NC, viewKeyStruct::componentAcentricFactorString() );
 
+  compositional::EquationOfState::validateNames( m_equationsOfStateNames );
+
   if( m_componentCriticalVolume.empty() )
   {
     m_componentCriticalVolume.resize( NC );
@@ -217,11 +216,11 @@ typename CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::KernelWr
 CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::createKernelWrapper()
 {
   return KernelWrapper( *m_componentProperties,
+                        *m_equationsOfState,
                         *m_flash,
                         *m_phase1,
                         *m_phase2,
                         *m_phase3,
-                        m_componentMolarWeight,
                         m_useMass,
                         m_phaseFraction.toView(),
                         m_phaseDensity.toView(),
@@ -248,17 +247,26 @@ void CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::createModels
     m_componentVolumeShift,
     m_componentBinaryCoeff );
 
+  m_equationsOfState = std::make_unique< compositional::EquationOfState >( m_equationsOfStateNames );
+
   m_flash = std::make_unique< FLASH >( getName() + '_' + FLASH::catalogName(),
-                                       *m_componentProperties );
+                                       *m_componentProperties,
+                                       *m_equationsOfState );
 
   m_phase1 = std::make_unique< PHASE1 >( GEOS_FMT( "{}_PhaseModel1", getName() ),
-                                         *m_componentProperties );
+                                         *m_componentProperties,
+                                         *m_equationsOfState,
+                                         0 );
 
   m_phase2 = std::make_unique< PHASE2 >( GEOS_FMT( "{}_PhaseModel2", getName() ),
-                                         *m_componentProperties );
+                                         *m_componentProperties,
+                                         *m_equationsOfState,
+                                         1 );
 
   m_phase3 = std::make_unique< PHASE3 >( GEOS_FMT( "{}_PhaseModel3", getName() ),
-                                         *m_componentProperties );
+                                         *m_componentProperties,
+                                         *m_equationsOfState,
+                                         2 );
 }
 
 template< typename FLASH, typename PHASE1, typename PHASE2, typename PHASE3 >
@@ -276,39 +284,21 @@ void CompositionalMultiphaseFluid< FLASH, PHASE1, PHASE2, PHASE3 >::calculateCri
 
 // Explicit instantiation of the model template.
 template class CompositionalMultiphaseFluid<
-    compositional::NegativeTwoPhaseFlashPRPR,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSPR >, compositional::ConstantViscosity, compositional::NullModel >,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSPR >, compositional::ConstantViscosity, compositional::NullModel > >;
-template class CompositionalMultiphaseFluid<
-    compositional::NegativeTwoPhaseFlashSRKSRK,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSSRK >, compositional::ConstantViscosity, compositional::NullModel >,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSSRK >, compositional::ConstantViscosity, compositional::NullModel > >;
-template class CompositionalMultiphaseFluid<
-    compositional::NegativeTwoPhaseFlashPRPR,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSPR >, compositional::LohrenzBrayClarkViscosity, compositional::NullModel >,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSPR >, compositional::LohrenzBrayClarkViscosity, compositional::NullModel > >;
+    compositional::NegativeTwoPhaseFlashModel,
+    compositional::PhaseModel< compositional::CompositionalDensity, compositional::ConstantViscosity, compositional::NullModel >,
+    compositional::PhaseModel< compositional::CompositionalDensity, compositional::ConstantViscosity, compositional::NullModel > >;
 template class CompositionalMultiphaseFluid<
-    compositional::NegativeTwoPhaseFlashSRKSRK,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSSRK >, compositional::LohrenzBrayClarkViscosity, compositional::NullModel >,
-    compositional::PhaseModel< compositional::CompositionalDensity< compositional::CubicEOSSRK >, compositional::LohrenzBrayClarkViscosity, compositional::NullModel > >;
-
-REGISTER_CATALOG_ENTRY( ConstitutiveBase,
-                        CompositionalTwoPhasePengRobinsonConstantViscosity,
-                        string const &,
-                        dataRepository::Group * const )
-
-REGISTER_CATALOG_ENTRY( ConstitutiveBase,
-                        CompositionalTwoPhaseSoaveRedlichKwongConstantViscosity,
-                        string const &,
-                        dataRepository::Group * const )
+    compositional::NegativeTwoPhaseFlashModel,
+    compositional::PhaseModel< compositional::CompositionalDensity, compositional::LohrenzBrayClarkViscosity, compositional::NullModel >,
+    compositional::PhaseModel< compositional::CompositionalDensity, compositional::LohrenzBrayClarkViscosity, compositional::NullModel > >;
 
 REGISTER_CATALOG_ENTRY( ConstitutiveBase,
-                        CompositionalTwoPhasePengRobinsonLBCViscosity,
+                        CompositionalTwoPhaseConstantViscosity,
                         string const &,
                         dataRepository::Group * const )
 
 REGISTER_CATALOG_ENTRY( ConstitutiveBase,
-                        CompositionalTwoPhaseSoaveRedlichKwongLBCViscosity,
+                        CompositionalTwoPhaseLohrenzBrayClarkViscosity,
                         string const &,
                         dataRepository::Group * const )