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refactor AU units #5133

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Sep 27, 2024
Merged

refactor AU units #5133

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17d9f35
refactor AU units
psychocoderHPC Sep 23, 2024
96f1d9c
change interface `conv.*` to `conv().*
psychocoderHPC Sep 23, 2024
5c99c7c
apply review comments
psychocoderHPC Sep 25, 2024
2680519
review changes second round
psychocoderHPC Sep 26, 2024
9c18c9a
fix wrong rydberg energy
psychocoderHPC Sep 26, 2024
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14 changes: 7 additions & 7 deletions docs/source/usage/workflows/ionization.rst
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Expand Up @@ -69,13 +69,13 @@ To include charge-state-only simulations in your simulations you must:
float_X,
7, // number charge states
Nitrogen, // name you may reference this by later, remember to prepend the namespace and append _t!
14.53413 * UNITCONV_eV_to_AU,
29.60125 * UNITCONV_eV_to_AU,
47.4453 * UNITCONV_eV_to_AU,
77.4735 * UNITCONV_eV_to_AU,
97.89013 * UNITCONV_eV_to_AU,
552.06731 * UNITCONV_eV_to_AU,
667.04609 * UNITCONV_eV_to_AU);
sim.si.conv().eV2auEnergy(14.53413),
sim.si.conv().eV2auEnergy(29.60125),
sim.si.conv().eV2auEnergy(47.4453),
sim.si.conv().eV2auEnergy(77.4735),
sim.si.conv().eV2auEnergy(97.89013),
sim.si.conv().eV2auEnergy(552.06731),
sim.si.conv().eV2auEnergy(667.04609));
}; // namespace picongpu::ionization::energies::AU

.. note::
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1 change: 0 additions & 1 deletion include/picongpu/defines.hpp
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Expand Up @@ -40,5 +40,4 @@ namespace picongpu
#include "picongpu/param/speciesConstants.param"
#include "picongpu/param/simulation.param"
#include "picongpu/unitless/simulation.unitless"
#include "picongpu/unitless/physicalConstants.unitless"
// clang-format on
325 changes: 165 additions & 160 deletions include/picongpu/param/ionizationEnergies.param
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2 changes: 1 addition & 1 deletion include/picongpu/param/ionizer.param
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Expand Up @@ -493,7 +493,7 @@ namespace picongpu
*/
constexpr float_X CUTOFF_MAX_ENERGY_KEV = 50.0;
/** cutoff energy for electron "temperature" calculation in SI units*/
constexpr float_X CUTOFF_MAX_ENERGY = CUTOFF_MAX_ENERGY_KEV * sim.si.conv.ev2Joule(1.0e3);
constexpr float_X CUTOFF_MAX_ENERGY = sim.si.conv().eV2Joule(CUTOFF_MAX_ENERGY_KEV * 1.0e3);

/** lower ion density cutoff
*
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21 changes: 0 additions & 21 deletions include/picongpu/param/physicalConstants.param
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Expand Up @@ -46,26 +46,5 @@ namespace picongpu
constexpr float_64 ELECTRON_MASS_SI = 9.1093837139e-31;
//! unit: C, 2022 CODATA value, https://physics.nist.gov/cgi-bin/cuu/Value?e
constexpr float_64 ELECTRON_CHARGE_SI = -1.602176634e-19;

/* atomic unit for energy:
* 2 Rydberg = 27.21 eV --> converted to Joule
*/
constexpr float_64 ATOMIC_UNIT_ENERGY = 4.36e-18;

/* atomic unit for electric field in V/m:
* field strength between electron and core in ground state hydrogen
*/
constexpr float_64 ATOMIC_UNIT_EFIELD = 5.14e11;

/* atomic unit for time in s:
* 150 attoseconds (classical electron orbit time in hydrogen) / 2 PI
*/
constexpr float_64 ATOMIC_UNIT_TIME = 2.4189e-17;

} // namespace SI

/* 1 atomic unit of energy is equal to 1 Hartree or 2 Rydberg
* which is twice the ground state binding energy of atomic hydrogen */
constexpr float_64 UNITCONV_AU_to_eV = 27.21139;
constexpr float_64 UNITCONV_eV_to_AU = (1.0 / UNITCONV_AU_to_eV);
} // namespace picongpu
5 changes: 2 additions & 3 deletions include/picongpu/particles/atomicPhysics/GetPhysicalEnergy.hpp
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Expand Up @@ -67,9 +67,8 @@ namespace picongpu::particles::atomicPhysics
//}

// unit conversion factor for eV
constexpr float_X eV = static_cast<float_X>(
picongpu::sim.unit.mass() * picongpu::sim.si.getSpeedOfLight() * picongpu::sim.si.getSpeedOfLight()
* sim.si.conv.joule2ev(1.0));
constexpr float_X eV = static_cast<float_X>(sim.si.conv().joule2eV(
picongpu::sim.unit.mass() * picongpu::sim.si.getSpeedOfLight() * picongpu::sim.si.getSpeedOfLight()));

// eV
return energy * eV;
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8 changes: 4 additions & 4 deletions ...de/picongpu/particles/atomicPhysics/initElectrons/Inelastic2BodyCollisionFromCoMoving.hpp
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Expand Up @@ -198,8 +198,8 @@ namespace picongpu::particles::atomicPhysics::initElectrons
// sim.unit.mass()/sim.unit.mass() = unitless
float_64 const mE_mI = static_cast<float_64>(massElectron / massIon);
// kg * m^2/s^2 * keV/J * 1e3 = J/J * eV = eV
float_64 const mc2_Ion = static_cast<float_64>(massIon) * sim.unit.mass()
* pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u) * sim.si.conv.joule2ev(1.0);
float_64 const mc2_Ion = static_cast<float_64>(massIon)
* sim.si.conv().joule2eV(sim.unit.mass() * pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u));

// eV / eV + sim.unit.mass() / sim.unit.mass() = unitless
float_64 const A_E = deltaEnergy / mc2_Ion + mE_mI;
Expand Down Expand Up @@ -247,8 +247,8 @@ namespace picongpu::particles::atomicPhysics::initElectrons
// sim.unit.mass()/sim.unit.mass() = unitless
float_64 const mI_mE = static_cast<float_64>(massIon / massElectron);
// kg * m^2/s^2 * keV/J * 1e3 = J/J * eV = eV
float_64 const mc2_Electron = static_cast<float_64>(massElectron) * sim.unit.mass()
* pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u) * sim.si.conv.joule2ev(1.0);
float_64 const mc2_Electron = static_cast<float_64>(massElectron)
* sim.si.conv().joule2eV(sim.unit.mass() * pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u));

float_64 const A_I = deltaEnergy / mc2_Electron + mI_mE;
float_64 const gammaStarIon_IonSystem = (A_I * (A_I + 2.) + (mI_mE * mI_mE)) / ((A_I + 1.) * 2. * mI_mE);
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4 changes: 1 addition & 3 deletions include/picongpu/particles/atomicPhysics/ionizationPotentialDepression/StewartPyattIPD.hpp
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Expand Up @@ -209,9 +209,7 @@ namespace picongpu::particles::atomicPhysics::ionizationPotentialDepression
T_LocalZStarBox const localZStarBox)
{
// eV/(sim.unit.mass() * sim.unit.length()^2 / sim.unit.time()^2)
constexpr float_X eV = static_cast<float_X>(
picongpu::sim.unit.mass() * pmacc::math::cPow(picongpu::sim.unit.length(), 2u)
/ pmacc::math::cPow(picongpu::sim.unit.time(), 2u) * sim.si.conv.joule2ev(1.0));
constexpr float_X eV = sim.pic.get_eV();

// eV/(sim.unit.mass() * sim.unit.length()^2 / sim.unit.time()^2) * unitless * sim.unit.charge()^2
// / ( unitless * sim.unit.charge()^2 * sim.unit.time()^2 / (sim.unit.length()^3 * sim.unit.mass()))
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5 changes: 2 additions & 3 deletions ...gpu/particles/atomicPhysics/ionizationPotentialDepression/kernel/CalculateIPDInput.kernel
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Expand Up @@ -150,9 +150,8 @@ namespace picongpu::particles::atomicPhysics::ionizationPotentialDepression::ker
localZStar = localSumChargeNumberSquared / localSumChargeNumber;

// eV/(sim.unit.mass() * sim.unit.length()^2 / sim.unit.time()^2)
constexpr float_X eV = static_cast<float_X>(
picongpu::sim.unit.mass() * pmacc::math::cPow(picongpu::sim.unit.length(), 2u)
/ pmacc::math::cPow(picongpu::sim.unit.time(), 2u) * sim.si.conv.joule2ev(1.0));
constexpr float_X eV
= static_cast<float_X>(picongpu::sim.si.conv().joule2eV(picongpu::sim.unit.energy()));

// eV/(sim.unit.mass() * sim.unit.length()^2 / sim.unit.time()^2) * sim.unit.mass() *
// sim.unit.length()^2 / sim.unit.time()^2
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9 changes: 4 additions & 5 deletions include/picongpu/particles/atomicPhysics/kernel/DecelerateElectrons.kernel
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Expand Up @@ -114,8 +114,8 @@ namespace picongpu::particles::atomicPhysics::kernel
// = Nm/J * eV = J/J * eV = eV, ~ 511e3 eV
float_X const mcSquaredElectron = static_cast<float_X>(
static_cast<float_64>(picongpu::traits::frame::getMass<typename T_Electron::FrameType>())
* sim.unit.mass() * pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u)
* sim.si.conv.joule2ev(1.0));
* sim.si.conv().joule2eV(
sim.unit.mass() * pmacc::math::cPow(picongpu::sim.si.getSpeedOfLight(), 2u)));
// eV, not weighted

// distribute energy change as mean by weight on all electrons in bin
Expand All @@ -133,16 +133,15 @@ namespace picongpu::particles::atomicPhysics::kernel
picongpu::sim.si.getSpeedOfLight() * sim.unit.time() / sim.unit.length());
// usually ~1, internal units

constexpr float_X conversionEnergy
= static_cast<float_X>(sim.si.conv.ev2Joule(1.0) / sim.unit.energy());
constexpr float_X conversionEnergy = static_cast<float_X>(picongpu::sim.pic.get_eV());
// J/(eV) * sim.unit.energy()/J = J/J * sim.unit.energy()/(eV)

constexpr float_X scalingFactor = 1._X / c_internal * conversionEnergy;

// sqrt(E' * (E' + 2* m*c^2)) / c
float_X const newElectronMomentum
= math::sqrt(newEnergyElectron * (newEnergyElectron + 2 * mcSquaredElectron)) * scalingFactor;
// AU = ATOMIC_UNIT_ENERGY
// AU = sim.atomicUnit.energy()
// sqrt(eV * (eV + eV))/(sim.unit.length()/sim.unit.time()) * (sim.unit.energy()/eV)
// = sqrt((eV)^2)/(eV) * sim.unit.time()/sim.unit.length() * sim.unit.energy()
// = sim.unit.mass() * sim.unit.length()^2/sim.unit.time()^2 * sim.unit.time()/sim.unit.length()
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6 changes: 3 additions & 3 deletions include/picongpu/particles/atomicPhysics/rateCalculation/BoundBoundTransitionRates.hpp
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Expand Up @@ -249,8 +249,8 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
8. * pmacc::math::cPow(picongpu::PI * sim.si.getBohrRadius(), u8(2u))
/ (1.e-22)); // [1e6b], ~ 2211,01 * 1e6b
// 1e6b
constexpr float_X constantPart
= scalingConstant * static_cast<float_X>(pmacc::math::cPow(sim.si.getRydbergEnergy(), u8(2u)));
constexpr float_X constantPart = scalingConstant
* static_cast<float_X>(pmacc::math::cPow(sim.si.conv().joule2eV(sim.si.getRydbergEnergy()), u8(2u)));
// [1e6b * (eV)^2]

// 1e6b*(eV)^2 / (eV)^2 * unitless * (eV)/(eV) * unitless = 1e6b
Expand Down Expand Up @@ -390,7 +390,7 @@ namespace picongpu::particles::atomicPhysics::rateCalculation

// J/(eV) / (Js) * s/sim.unit.time() = J/J * s/s * 1/(eV * sim.unit.time())
constexpr float_X scalingConstantPhotonFrequency
= static_cast<float_X>(sim.si.conv.ev2Joule(1.0) / (2 * pi * hbar_SI) * picongpu::sim.unit.time());
= static_cast<float_X>(picongpu::sim.si.get_eV() / (2 * pi * hbar_SI) * picongpu::sim.unit.time());

/// @attention actual SI frequency, NOT angular frequency
// 1/sim.unit.time()
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2 changes: 1 addition & 1 deletion .../picongpu/particles/atomicPhysics/rateCalculation/BoundFreeCollisionalTransitionRates.hpp
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Expand Up @@ -157,7 +157,7 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
{
constexpr float_64 C = 2.3; // a fitting factor well suited for Z >= 2, unitless
constexpr float_64 a0 = sim.si.getBohrRadius(); // m
constexpr float_64 E_R = sim.si.getRydbergEnergy(); // eV
constexpr float_64 E_R = sim.si.conv().joule2eV(sim.si.getRydbergEnergy()); // eV
constexpr float_64 scalingConstant
= C * picongpu::PI * pmacc::math::cPow(a0, 2u) / 1e-22 * pmacc::math::cPow(E_R, 2u);
// 10^6*b * eV^2
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8 changes: 4 additions & 4 deletions include/picongpu/particles/atomicPhysics/rateCalculation/BoundFreeFieldTransitionRates.hpp
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Expand Up @@ -92,8 +92,8 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
chargeStateDataBox);
// unitless
float_X const effectivePrincipalQuantumNumber
= screenedCharge / math::sqrt(2._X * ionizationEnergy * picongpu::UNITCONV_eV_to_AU);
float_X const eFieldNorm_AU = eFieldNorm / ATOMIC_UNIT_EFIELD;
= screenedCharge / math::sqrt(2._X * sim.si.conv().eV2auEnergy(ionizationEnergy));
float_X const eFieldNorm_AU = sim.pic.conv().eField2auEField(eFieldNorm);
float_X const screenedChargeCubed = pmacc::math::cPow(screenedCharge, 3u);
float_X const dBase = 4.0_X * math::exp(1._X) * screenedChargeCubed
/ (eFieldNorm_AU * pmacc::math::cPow(effectivePrincipalQuantumNumber, 4u));
Expand All @@ -103,7 +103,7 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
constexpr float_X pi = pmacc::math::Pi<float_X>::value;
float_X const nEffCubed = pmacc::math::cPow(effectivePrincipalQuantumNumber, 3u);

// 1/ATOMIC_UNIT_TIME
// 1/sim.atomicUnit.time()
float_X rateADK_AU = eFieldNorm_AU * pmacc::math::cPow(dFromADK, 2u) / (8._X * pi * screenedCharge)
* math::exp(-2._X * screenedChargeCubed / (3._X * nEffCubed * eFieldNorm_AU));

Expand All @@ -112,7 +112,7 @@ namespace picongpu::particles::atomicPhysics::rateCalculation
u32(T_ADKLaserPolarization) == u32(atomicPhysics::enums::ADKLaserPolarization::linearPolarization))
rateADK_AU *= math::sqrt(3._X * nEffCubed * eFieldNorm_AU / (pi * screenedChargeCubed));

return rateADK_AU / ATOMIC_UNIT_TIME;
return rateADK_AU / sim.atomicUnit.time();
}
};
} // namespace picongpu::particles::atomicPhysics::rateCalculation
2 changes: 1 addition & 1 deletion include/picongpu/particles/atomicPhysics/rateCalculation/CollisionalRate.hpp
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Expand Up @@ -46,7 +46,7 @@ namespace picongpu::particles2::atomicPhysics::rateCalculation
constexpr float_64 c_SI = picongpu::sim.si.getSpeedOfLight(); // [m/s]
constexpr float_64 m_e_SI = picongpu::sim.si.getElectronMass(); // [kg]

constexpr float_64 electronRestMassEnergy = m_e_SI * c_SI * c_SI / sim.si.conv.ev2Joule(1.0);
constexpr float_64 electronRestMassEnergy = m_e_SI * c_SI * c_SI / picongpu::sim.si.get_eV();
// kg * (m^2)/(s^2) * 1/(J/eV) = Nm * eV/J = J/J * eV
// [eV] ~ 5.11e5

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2 changes: 1 addition & 1 deletion include/picongpu/particles/boundary/Thermal.hpp
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Expand Up @@ -71,7 +71,7 @@ namespace picongpu
static constexpr char const* name = "reflectThermalIfOutside";

HINLINE ReflectThermalIfOutside()
: energy((m_parameters.temperature * sim.si.conv.ev2Joule(1.0e3)) / sim.unit.energy())
: energy((m_parameters.temperature * sim.si.conv().eV2Joule(1.0e3)) / sim.unit.energy())
{
}

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2 changes: 1 addition & 1 deletion include/picongpu/particles/debyeLength/Estimate.kernel
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Expand Up @@ -213,7 +213,7 @@ namespace picongpu
using Frame = typename T_ElectronBox::FrameType;
auto const mass = static_cast<double>(picongpu::traits::frame::getMass<Frame>());
auto const kT = (momentumVariance[0] + momentumVariance[1] + momentumVariance[2]) / (3.0 * mass);
auto const temperatureKeV = kT * sim.unit.energy() / sim.si.conv.ev2Joule(1.0e3);
auto const temperatureKeV = kT * sim.unit.energy() / sim.si.conv().eV2Joule(1.0e3);
auto const electronCharge = picongpu::traits::frame::getCharge<Frame>();
auto const debyeLength
= sqrt(sim.pic.getEps0() * kT / (electronDensity * electronCharge * electronCharge));
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2 changes: 1 addition & 1 deletion include/picongpu/particles/ionization/byCollision/ThomasFermi/AlgorithmThomasFermi.hpp
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Expand Up @@ -161,7 +161,7 @@ namespace picongpu
/** convert kinetic energy in J to "temperature" in eV by assuming an ideal electron gas
* E_kin = 3/2 k*T
*/
constexpr float_64 convKinEnergyToTemperature = sim.si.conv.joule2ev(1.0) * float_64(2. / 3.);
constexpr float_64 convKinEnergyToTemperature = sim.si.conv().joule2eV(1.0) * float_64(2. / 3.);
/** electron "temperature" in electron volts */
float_64 const temperature = avgKinEnergy * convKinEnergyToTemperature;

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4 changes: 2 additions & 2 deletions include/picongpu/particles/ionization/byField/ADK/AlgorithmADK.hpp
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Expand Up @@ -84,7 +84,7 @@ namespace picongpu

constexpr float_X pi = pmacc::math::Pi<float_X>::value;
/* electric field in atomic units - only absolute value */
float_X const eInAU = pmacc::math::l2norm(eField) / ATOMIC_UNIT_EFIELD;
float_X const eInAU = sim.pic.conv().eField2auEField(pmacc::math::l2norm(eField));

/* the charge that attracts the electron that is to be ionized:
* equals `protonNumber - #allInnerElectrons`
Expand Down Expand Up @@ -113,7 +113,7 @@ namespace picongpu
}

/* simulation time step in atomic units */
auto const timeStepAU = float_X(sim.pic.getDt() / ATOMIC_UNIT_TIME);
auto const timeStepAU = sim.pic.conv().time2auTime(sim.pic.getDt());
/* ionization probability
*
* probability = rate * time step
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2 changes: 1 addition & 1 deletion include/picongpu/particles/ionization/byField/BSI/AlgorithmBSI.hpp
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Expand Up @@ -77,7 +77,7 @@ namespace picongpu
/* critical field strength in atomic units */
float_X const critField = iEnergy * iEnergy / (float_X(4.0) * effectiveCharge);
/* ionization condition */
if(pmacc::math::l2norm(eField) / ATOMIC_UNIT_EFIELD >= critField)
if(sim.pic.conv().eField2auEField(pmacc::math::l2norm(eField)) >= critField)
{
/* return ionization energy and number of macro electrons to produce */
return IonizerReturn{iEnergy, 1u};
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2 changes: 1 addition & 1 deletion include/picongpu/particles/ionization/byField/BSI/AlgorithmBSIEffectiveZ.hpp
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Expand Up @@ -76,7 +76,7 @@ namespace picongpu
float_X critField = iEnergy * iEnergy / (float_X(4.0) * ZEff);

/* ionization condition */
if(pmacc::math::l2norm(eField) / ATOMIC_UNIT_EFIELD >= critField)
if(sim.pic.conv().eField2auEField(pmacc::math::l2norm(eField)) >= critField)
{
/* return ionization energy and number of macro electrons to produce */
return IonizerReturn{iEnergy, 1u};
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2 changes: 1 addition & 1 deletion include/picongpu/particles/ionization/byField/BSI/AlgorithmBSIStarkShifted.hpp
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Expand Up @@ -75,7 +75,7 @@ namespace picongpu
= (math::sqrt(float_X(2.)) - float_X(1.)) * math::pow(iEnergy, float_X(3. / 2.));

/* ionization condition */
if(pmacc::math::l2norm(eField) / ATOMIC_UNIT_EFIELD >= critField)
if(sim.pic.conv().eField2auEField(pmacc::math::l2norm(eField)) >= critField)
{
/* return ionization energy number of electrons to produce */
return IonizerReturn{iEnergy, 1u};
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3 changes: 1 addition & 2 deletions include/picongpu/particles/ionization/byField/IonizationCurrent/IonizationCurrent.hpp
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Expand Up @@ -61,8 +61,7 @@ namespace picongpu
* ionization current. */
if(retValue.ionizationEnergy != 0.0_X)
{
auto ionizationEnergy = weighting * retValue.ionizationEnergy * SI::ATOMIC_UNIT_ENERGY
/ sim.unit.energy(); // convert to PIConGPU units
auto ionizationEnergy = sim.pic.conv().auEnergy2Joule(weighting * retValue.ionizationEnergy);
/* calculate ionization current at particle position */
float3_X jIonizationPar = JIonizationCalc{}(ionizationEnergy, eField);
/* assign ionization current to grid points */
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4 changes: 2 additions & 2 deletions include/picongpu/particles/ionization/byField/Keldysh/AlgorithmKeldysh.hpp
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Expand Up @@ -76,7 +76,7 @@ namespace picongpu

constexpr float_X pi = pmacc::math::Pi<float_X>::value;
/* electric field in atomic units - only absolute value */
float_X eInAU = pmacc::math::l2norm(eField) / ATOMIC_UNIT_EFIELD;
float_X eInAU = sim.pic.conv().eField2auEField(pmacc::math::l2norm(eField));

/* factor two avoid calculation math::pow(2,5./4.); */
const float_X twoToFiveQuarters = 2.3784142300054;
Expand All @@ -89,7 +89,7 @@ namespace picongpu
* math::sqrt(float_X(1.) / charExpArg) * math::exp(-float_X(2. / 3.) * charExpArg);

/* simulation time step in atomic units */
const auto timeStepAU = float_X(sim.pic.getDt() / ATOMIC_UNIT_TIME);
const auto timeStepAU = sim.pic.conv().time2auTime(sim.pic.getDt());
/* ionization probability
*
* probability = rate * time step
Expand Down
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