feat: Enable additional constraint options for initial equilibrium reaction solve

BASELINE_NOTES.md

@@ -4,7 +4,6 @@ Notes
 This file is designed to track changes to the integrated test baselines.
 Any developer who updates the baseline ID in the .integrated_tests.yaml file is expected to create an entry in this file with the pull request number, date, and their justification for rebaselining.
 These notes should be in reverse-chronological order, and use the following time format: (YYYY-MM-DD).
-
 PR #3994 (2026-09-03) <https://storage.googleapis.com/geosx/integratedTests/baseline_integratedTests-pr3994-17525-4ae3593.tar.gz>
 =====================
 Introduce mimetic inner products for saddle-point operators and align face-centroid computation with exact volume integration on planar polyhedra.

inputFiles/singlePhaseReactiveTransport/ChainSerial_1DAllKinetic_base.xml

@@ -7,7 +7,7 @@
       name="SinglePhaseReactiveFlow"
       discretization="singlePhaseTPFA"
       targetRegions="{ Medium, Source }"
-      initialDt="1e-5"
+      initialDt="1e-10"
       writeLinearSystem="0"
       logLevel="1">
       <NonlinearSolverParameters
@@ -18,7 +18,7 @@
         lineSearchAction="None"
         timeStepIncreaseFactor="2"
         logLevel="1"
-        maxAllowedResidualNorm="1e100"/>
+        maxAllowedResidualNorm="1e10"/>
       <LinearSolverParameters
         directParallel="1"/>
     </SinglePhaseReactiveTransport>
@@ -44,7 +44,8 @@
       referencePressure="0.0"
       compressibility="0.0"
       viscosibility="0.0"
-      chemicalSystemType="chainSerialAllKinetic"/>
+      chemicalSystemType="chainSerialAllKinetic"
+      solventMassPerSolutionVolume="1"/>
 
     <CompressibleSolidConstantPermeability
       name="rock"

inputFiles/singlePhaseReactiveTransport/ChainSerial_1DAllKinetic_benchmark.xml

@@ -5,6 +5,7 @@
     <File name="./ChainSerial_base.xml" />
     <File name="./ChainSerial_1DAllKinetic_base.xml" />
     <File name="./ChainSerial_initialAggregate.xml" />
+    <File name="./ChainSerial_initialPrimaryConc.xml" />
     <File name="./ChainSerial_logConc.xml" />
   </Included>
 
@@ -25,17 +26,17 @@
     maxTime="400">
     <PeriodicEvent
       name="outputs"
-      cycleFrequency="5"
+      timeFrequency="20"
       target="/Outputs/vtkOutput"/>
 
     <PeriodicEvent
       name="logPrimarySpeciesHistoryCollection"
-      cycleFrequency="5"
+      timeFrequency="1"
       target="/Tasks/logPrimarySpeciesCollection"/>
 
     <PeriodicEvent
       name="logPrimarySpeciesTimeHistoryOutput"
-      cycleFrequency="1"
+      timeFrequency="1"
       target="/Outputs/logPrimarySpeciesHistoryOutput"/>
 
     <PeriodicEvent
@@ -45,7 +46,7 @@
 
     <PeriodicEvent
       name="restarts"
-      cycleFrequency="500"
+      timeFrequency="100"
       target="/Outputs/restartOutput"/>
   </Events>
 

inputFiles/singlePhaseReactiveTransport/ChainSerial_1DAllKinetic_smoke.xml

@@ -0,0 +1,43 @@
+<?xml version="1.0" ?>
+
+<Problem>
+  <Included>
+    <File name="./ChainSerial_base.xml" />
+    <File name="./ChainSerial_1DAllKinetic_base.xml" />
+    <File name="./ChainSerial_initialAggregate.xml" />
+    <File name="./ChainSerial_initialPrimaryConc.xml" />
+    <File name="./ChainSerial_logConc.xml" />
+  </Included>
+
+  <Mesh>
+    <InternalMesh
+      name="mesh1"
+      elementTypes="{ C3D8 }"
+      xCoords="{ -1e-4, 0, 40.0 }"
+      yCoords="{ 0, 1 }"
+      zCoords="{ 0, 1 }"
+      nx="{ 1, 40 }"
+      ny="{ 1 }"
+      nz="{ 1 }"
+      cellBlockNames="{ cb-0_0_0, cb-1_0_0 }"/>
+  </Mesh>
+
+  <Events
+    maxTime="20">
+    <PeriodicEvent
+      name="outputs"
+      timeFrequency="5"
+      target="/Outputs/vtkOutput"/>
+
+    <PeriodicEvent
+      name="solverApplications"
+      maxEventDt="1"
+      target="/Solvers/SinglePhaseReactiveFlow"/>
+
+    <PeriodicEvent
+      name="restarts"
+      cycleFrequency="20"
+      target="/Outputs/restartOutput"/>
+  </Events>
+
+</Problem>

inputFiles/singlePhaseReactiveTransport/ChainSerial_initialAggregate.xml

@@ -8,7 +8,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Medium"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="0"
       scale="1e-8"/>
 
@@ -17,7 +17,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Medium"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="1"
       scale="1e-8"/>
 
@@ -26,7 +26,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Medium"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="2"
       scale="1e-8"/>
 
@@ -36,7 +36,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Source"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="0"
       scale="1.0"/>
 
@@ -45,7 +45,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Source"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="1"
       scale="1e-8"/>
 
@@ -54,7 +54,7 @@
       initialCondition="1"
       setNames="{ all }"
       objectPath="ElementRegions/Source"
-      fieldName="water_primarySpeciesAggregateConcentration"
+      fieldName="water_primarySpeciesConstraintValue"
       component="2"
       scale="1e-8"/>
   </FieldSpecifications>

inputFiles/singlePhaseReactiveTransport/ChainSerial_initialLogConc.xml

@@ -0,0 +1,33 @@
+<?xml version="1.0" ?>
+
+<Problem>
+  <FieldSpecifications>
+  <!-- INITIAL LOG CONCENTRATIONS AT MEDIUM, FOR SYSTEMS WITH NO EQUILIBRIUM REACTIONS -->
+    <FieldSpecification
+      name="initialLog_C1_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="logPrimarySpeciesConcentration"
+      component="0"
+      scale="-18.420680744"/>
+
+    <FieldSpecification
+      name="initialLog_C2_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="logPrimarySpeciesConcentration"
+      component="1"
+      scale="-18.420680744"/>
+
+    <FieldSpecification
+      name="initialLog_C3_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="logPrimarySpeciesConcentration"
+      component="2"
+      scale="-18.420680744"/>
+  </FieldSpecifications>
+</Problem>

inputFiles/singlePhaseReactiveTransport/ChainSerial_initialPrimaryConc.xml

@@ -0,0 +1,61 @@
+<?xml version="1.0" ?>
+
+<Problem>
+  <FieldSpecifications>
+  <!-- INITIAL PRIMARY CONCENTRATIONS AT MEDIUM -->
+    <FieldSpecification
+      name="initialPrimary_C1_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="0"
+      scale="1e-8"/>
+
+    <FieldSpecification
+      name="initialPrimary_C2_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="1"
+      scale="1e-8"/>
+
+    <FieldSpecification
+      name="initialPrimary_C3_medium"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Medium"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="2"
+      scale="1e-8"/>
+
+    <!-- INITIAL PRIMARY CONCENTRATIONS AT SOURCE -->
+    <FieldSpecification
+      name="initialPrimary_C1_source"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Source"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="0"
+      scale="1.0"/>
+
+    <FieldSpecification
+      name="initialPrimary_C2_source"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Source"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="1"
+      scale="1e-8"/>
+
+    <FieldSpecification
+      name="initialPrimary_C3_source"
+      initialCondition="1"
+      setNames="{ all }"
+      objectPath="ElementRegions/Source"
+      fieldName="water_initialPrimarySpeciesConcentration"
+      component="2"
+      scale="1e-8"/>
+  </FieldSpecifications>
+</Problem>

inputFiles/singlePhaseReactiveTransport/MoMaSEasy_1DAdvective_base.xml

@@ -50,7 +50,8 @@
       referencePressure="0.0"
       compressibility="0.0"
       viscosibility="0.0"
-      chemicalSystemType="momasEasy"/>
+      chemicalSystemType="momasEasy"
+      solventMassPerSolutionVolume="1"/>
 
     <CompressibleSolidConstantPermeability
       name="rock_a"

inputFiles/singlePhaseReactiveTransport/MoMaSEasy_1DDiffusive_base.xml

@@ -19,7 +19,7 @@
         lineSearchAction="None"
         timeStepIncreaseFactor="1.2"
         logLevel="2"
-        maxAllowedResidualNorm="1e100"/>
+        maxAllowedResidualNorm="1e8"/>
       <LinearSolverParameters
         directParallel="0"/>
     </SinglePhaseReactiveTransport>
@@ -50,7 +50,8 @@
       referencePressure="0.0"
       compressibility="0.0"
       viscosibility="0.0"
-      chemicalSystemType="momasEasy"/>
+      chemicalSystemType="momasEasy"
+      solventMassPerSolutionVolume="1"/>
 
     <CompressibleSolidConstantPermeability
       name="rock_a"

inputFiles/singlePhaseReactiveTransport/MoMaSEasy_2DAdvective_base.xml

@@ -62,7 +62,8 @@
       referencePressure="0.0"
       compressibility="0.0"
       viscosibility="0.0"
-      chemicalSystemType="momasEasy"/>
+      chemicalSystemType="momasEasy"
+      solventMassPerSolutionVolume="1"/>
 
     <CompressibleSolidConstantPermeability
       name="rock_a"