Merge pull request ComputationalRadiationPhysics#5412 from BrianMarre/topic-fixBSIscreenedCharge

fix screened charge in BSI and ADK

Author: ikbuibui

include/picongpu/particles/atomicPhysics/debug/TestRateCalculation.hpp

@@ -126,7 +126,9 @@ namespace picongpu::particles::atomicPhysics::debug
             S_ChargeStateBox chargeStateHostBox = chargeStateBuffer->getHostDataBox();
             //      ionizationEnergy = 100 eV, screened charge = 5 e
             auto tupleChargeState_1 = std::make_tuple(u8(0u), 100._X, 5._X);
+            //      ionizationEnergy = 5 eV, screened charge = 5 e
             auto tupleChargeState_2 = std::make_tuple(u8(1u), 5._X, 5._X);
+            //      ionizationEnergy = 100 eV, screened charge = 5 e
             auto tupleChargeState_3 = std::make_tuple(u8(2u), 100._X, 5._X);
 
             chargeStateHostBox.store(u8(0u), tupleChargeState_1);
@@ -138,9 +140,9 @@ namespace picongpu::particles::atomicPhysics::debug
             /// atomic states, @attention caution all atomic state must differ in configNumber
             S_AtomicStateBox atomicStateHostBox = atomicStateBuffer->getHostDataBox();
 
-            // 1:(1,1,0,0,0,0,1,0,1,0) lowerStateBoundFree
+            // 1:(1,1,0,0,0,0,1,0,1,0) lowerStateBoundFree, exictationEnergy = 0 eV(ground state)
             auto tupleAtomicState_bf_1 = std::make_tuple(static_cast<uint64_t>(243754u), 0._X);
-            // 2:(1,1,0,0,0,0,1,0,0,0) upperStateBoundFree, excitationEnergyDifference = 5 eV
+            // 2:(1,1,0,0,0,0,1,0,0,0) upperStateBoundFree, excitationEnergy = 5 eV
             auto tupleAtomicState_bf_2 = std::make_tuple(static_cast<uint64_t>(9379u), 5._X);
             // 3:(1,1,0,0,0,0,0,0,0,0) upperStateBoundFree, excitationEnergyDifference = 5 eV
             auto tupleAtomicState_bf_3 = std::make_tuple(static_cast<uint64_t>(4u), 5._X);
@@ -406,10 +408,10 @@ namespace picongpu::particles::atomicPhysics::debug
         bool testADKIonizationRate() const
         {
             // unit: 1/s
-            float_64 const correctRate = 6.391666527e+9 * 1 / 3.3e-17;
+            float_64 const correctRate = 1.823335012e+10 * 1. / 3.3e-17;
 
             // unit: unit_eField
-            float_X const eFieldNorm = 0.0126 * sim.atomicUnit.eField() / sim.unit.eField();
+            float_X const eFieldNorm = 0.03 * sim.atomicUnit.eField() / sim.unit.eField();
 
             // unit: eV
             float_X const ipd = 0._X;

include/picongpu/particles/atomicPhysics/ionizationPotentialDepression/kernel/ApplyIPDIonization.kernel

@@ -195,7 +195,7 @@ namespace picongpu::particles::atomicPhysics::ionizationPotentialDepression::ker
                 float_X const eFieldNormCell = pmacc::math::l2norm(eFieldCache(localCellIndex));
 
                 float_X const eFieldNormAU = sim.pic.conv().eField2auEField(eFieldNormCell);
-                float_X const screenedCharge = chargeStateBox.screenedCharge(currentChargeState) - 1._X;
+                float_X const screenedCharge = chargeStateBox.screenedCharge(currentChargeState);
 
                 // eV
                 ipd += BarrierSupressionIonization::getIPD(screenedCharge, eFieldNormAU);

include/picongpu/particles/atomicPhysics/rateCalculation/BoundFreeFieldTransitionRates.hpp

@@ -117,7 +117,7 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
             using S_ConfigNumber = typename T_AtomicStateDataBox::ConfigNumber;
             uint8_t const lowerStateChargeState = S_ConfigNumber::getChargeState(lowerStateConfigNumber);
 
-            return chargeStateDataBox.screenedCharge(lowerStateChargeState) - 1._X;
+            return chargeStateDataBox.screenedCharge(lowerStateChargeState);
         }
 
         /** actual rate rateFormula

lib/python/picongpu/extra/utils/FLYonPICRateCalculationReference/calculatorMain.py

@@ -37,14 +37,14 @@
     upperStateLevelVectorBoundFree = (1, 1, 0, 0, 0, 0, 1, 0, 0, 0)
 
     # bound-free field transition data
-    #   screened Charge lower state - 1
-    screenedCharge = 4
+    #   screened Charge lower state
+    screenedCharge = 5
     # in eV
     Hartree = 27.211386245981
     # in Hartree
     ionizationEnergy_ADK = 5.0 / Hartree
     # in atomic_unit["electric field"] ~ 5.1422e11 V/m
-    fieldStrength = 0.0126
+    fieldStrength = 0.03
 
     # bound-bound transition data
     # eV