diff --git a/CMakeLists.txt b/CMakeLists.txt index d3119fb8758..b204b45fc7e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -332,6 +332,7 @@ endif() #=============================================================================== list(APPEND libopenmc_SOURCES + src/atomic_mass.cpp src/bank.cpp src/boundary_condition.cpp src/bremsstrahlung.cpp diff --git a/include/openmc/atomic_mass.h b/include/openmc/atomic_mass.h new file mode 100644 index 00000000000..c281f61defe --- /dev/null +++ b/include/openmc/atomic_mass.h @@ -0,0 +1,28 @@ +//============================================================================== +// atomic masses definitions +//============================================================================== + +#ifndef OPENMC_ATOMIC_MASS_H +#define OPENMC_ATOMIC_MASS_H + +#include +#include + +namespace openmc { + +// Values here are from the Committee on Data for Science and Technology +// (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). + +// Physical constants +constexpr double MASS_ELECTRON {5.48579909065e-4}; // mass of an electron in amu +constexpr double MASS_NEUTRON {1.00866491595}; // mass of a neutron in amu +constexpr double MASS_PROTON {1.007276466621}; // mass of a proton in amu +constexpr double MASS_DEUTRON {2.013553212745}; // mass of a deutron in amu +constexpr double MASS_HELION {3.014932247175}; // mass of a helion in amu +constexpr double MASS_ALPHA {4.001506179127}; // mass of an alpha in amu + +extern std::unordered_map atomic_mass; + +} // namespace openmc + +#endif // OPENMC_ATOMIC_MASS_H diff --git a/include/openmc/constants.h b/include/openmc/constants.h index 980cff447ef..cf5a7b45d21 100644 --- a/include/openmc/constants.h +++ b/include/openmc/constants.h @@ -9,6 +9,7 @@ #include #include "openmc/array.h" +#include "openmc/atomic_mass.h" #include "openmc/vector.h" #include "openmc/version.h" @@ -86,12 +87,12 @@ constexpr double INFTY {std::numeric_limits::max()}; // (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/). // Physical constants -constexpr double MASS_NEUTRON {1.00866491595}; // mass of a neutron in amu +constexpr double AMU_EV { + 9.314941024146563e8}; // atomic mass unit energy equivalent in eV/c^2 constexpr double MASS_NEUTRON_EV { - 939.56542052e6}; // mass of a neutron in eV/c^2 -constexpr double MASS_PROTON {1.007276466621}; // mass of a proton in amu + MASS_NEUTRON * AMU_EV}; // neutron mass energy equivalent in eV/c^2 constexpr double MASS_ELECTRON_EV { - 0.51099895000e6}; // electron mass energy equivalent in eV/c^2 + MASS_ELECTRON * AMU_EV}; // electron mass energy equivalent in eV/c^2 constexpr double FINE_STRUCTURE { 137.035999084}; // inverse fine structure constant constexpr double PLANCK_C { @@ -101,6 +102,8 @@ constexpr double C_LIGHT {2.99792458e10}; // speed of light in cm/s constexpr double N_AVOGADRO {0.602214076}; // Avogadro's number in 10^24/mol constexpr double K_BOLTZMANN {8.617333262e-5}; // Boltzmann constant in eV/K +static_assert(MASS_NEUTRON_EV == 939.56542052e6); + // Electron subshell labels constexpr array SUBSHELLS = {"K", "L1", "L2", "L3", "M1", "M2", "M3", "M4", "M5", "N1", "N2", "N3", "N4", "N5", "N6", "N7", "O1", "O2", "O3", diff --git a/include/openmc/particle_type.h b/include/openmc/particle_type.h index fed3c92846b..786e7bb0d39 100644 --- a/include/openmc/particle_type.h +++ b/include/openmc/particle_type.h @@ -12,6 +12,7 @@ #include #include "openmc/constants.h" +#include "openmc/error.h" namespace openmc { @@ -61,6 +62,17 @@ class ParticleType { //---------------------------------------------------------------------------- // Methods + // Get particle mass + double mass() const + { + int32_t p = std::abs(pdg_number_); + if (atomic_mass.count(p)) { + return atomic_mass[p]; + } else { + fatal_error("Unknown mass for particle " + str()); + } + } + // Convert to string representation std::string str() const; diff --git a/src/atomic_mass.cpp b/src/atomic_mass.cpp new file mode 100644 index 00000000000..de505a2d85d --- /dev/null +++ b/src/atomic_mass.cpp @@ -0,0 +1,3569 @@ +#include "openmc/atomic_mass.h" + +namespace openmc { + +std::unordered_map atomic_mass = { + {11, MASS_ELECTRON}, + {22, 0.0}, + {2112, MASS_NEUTRON}, + {2212, MASS_PROTON}, + {1000010020, MASS_DEUTRON}, + {1000020030, MASS_HELION}, + {1000020040, MASS_ALPHA}, + // atomic masses from nubase2020 + {1000010030, 3.01604928132}, + {1000030030, 3.030775}, + {1000010040, 4.026431867}, + {1000030040, 4.027185561}, + {1000010050, 5.035311492}, + {1000020050, 5.012057224}, + {1000030050, 5.0125378}, + {1000040050, 5.03987}, + {1000010060, 6.044955437}, + {1000020060, 6.018885889}, + {1000030060, 6.01512288742}, + {1000040060, 6.0197264090000004}, + {1000050060, 6.0508}, + {1000010070, 7.052749}, + {1000020070, 7.027990652}, + {1000030070, 7.01600343426}, + {1000040070, 7.016928714}, + {1000050070, 7.029712}, + {1000020080, 8.033934388}, + {1000030080, 8.022486244}, + {1000040080, 8.005305102}, + {1000050080, 8.024607315}, + {1000060080, 8.037643039}, + {1000020090, 9.043946414}, + {1000030090, 9.026790191}, + {1000040090, 9.012183062}, + {1000050090, 9.013329645}, + {1000060090, 9.031037202}, + {1000020100, 10.052815306}, + {1000030100, 10.035483453}, + {1000040100, 10.013534692}, + {1000050100, 10.012936862}, + {1000060100, 10.016853217}, + {1000070100, 10.04165354}, + {1000030110, 11.043723581}, + {1000040110, 11.02166108}, + {1000050110, 11.009305166}, + {1000060110, 11.011432597}, + {1000070110, 11.026157593}, + {1000080110, 11.051249828}, + {1000030120, 12.052613942}, + {1000040120, 12.026922082}, + {1000050120, 12.014352638}, + {1000060120, 12.0}, + {1000070120, 12.01861318}, + {1000080120, 12.034367726}, + {1000030130, 13.061171503}, + {1000040130, 13.036134506}, + {1000050130, 13.017779981}, + {1000060130, 13.00335483534}, + {1000070130, 13.005738609}, + {1000080130, 13.024815435}, + {1000090130, 13.045121}, + {1000040140, 14.04289292}, + {1000050140, 14.02540401}, + {1000060140, 14.00324198862}, + {1000070140, 14.00307400425}, + {1000080140, 14.008596706}, + {1000090140, 14.034315196}, + {1000040150, 15.053490215}, + {1000050150, 15.031087023}, + {1000060150, 15.010599256}, + {1000070150, 15.00010889827}, + {1000080150, 15.003065636}, + {1000090150, 15.017785139}, + {1000100150, 15.043172977}, + {1000040160, 16.061672036}, + {1000050160, 16.039841045}, + {1000060160, 16.014701255}, + {1000070160, 16.006101925}, + {1000080160, 15.99491461926}, + {1000090160, 16.011460278}, + {1000100160, 16.02575086}, + {1000050170, 17.046931399}, + {1000060170, 17.02257865}, + {1000070170, 17.008448876}, + {1000080170, 16.99913175595}, + {1000090170, 17.002095237}, + {1000100170, 17.017713962}, + {1000110170, 17.037273}, + {1000050180, 18.055601683}, + {1000060180, 18.02675193}, + {1000070180, 18.014077563}, + {1000080180, 17.99915961214}, + {1000090180, 18.000937324}, + {1000100180, 18.005708696}, + {1000110180, 18.026879388}, + {1000050190, 19.064166}, + {1000060190, 19.034797594}, + {1000070190, 19.017022389}, + {1000080190, 19.003577969}, + {1000090190, 18.99840316207}, + {1000100190, 19.001880906}, + {1000110190, 19.013880264}, + {1000120190, 19.03417992}, + {1000050200, 20.074505644}, + {1000060200, 20.040261732}, + {1000070200, 20.023367295}, + {1000080200, 20.004075357}, + {1000090200, 19.999981252}, + {1000100200, 19.99244017525}, + {1000110200, 20.007354301}, + {1000120200, 20.018763075}, + {1000050210, 21.084147485}, + {1000060210, 21.049}, + {1000070210, 21.027087573}, + {1000080210, 21.008654948}, + {1000090210, 20.999948893}, + {1000100210, 20.993846685}, + {1000110210, 20.997654459}, + {1000120210, 21.011705764}, + {1000130210, 21.029082}, + {1000060220, 22.05755399}, + {1000070220, 22.034100918}, + {1000080220, 22.009965744}, + {1000090220, 22.002998812}, + {1000100220, 21.991385113}, + {1000110220, 21.994437547}, + {1000120220, 21.999570597}, + {1000130220, 22.01954}, + {1000140220, 22.036114}, + {1000060230, 23.06889}, + {1000070230, 23.039421}, + {1000080230, 23.015696686}, + {1000090230, 23.003526875}, + {1000100230, 22.994466905}, + {1000110230, 22.98976928195}, + {1000120230, 22.994123768}, + {1000130230, 23.007244351}, + {1000140230, 23.025711}, + {1000070240, 24.05039}, + {1000080240, 24.019861}, + {1000090240, 24.00809937}, + {1000100240, 23.993610649}, + {1000110240, 23.990963012}, + {1000120240, 23.985041689}, + {1000130240, 23.999947598}, + {1000140240, 24.01153543}, + {1000150240, 24.036522}, + {1000070250, 25.0601}, + {1000080250, 25.029338919}, + {1000090250, 25.012167727}, + {1000100250, 24.997814797}, + {1000110250, 24.989953974}, + {1000120250, 24.985836966}, + {1000130250, 24.990428308}, + {1000140250, 25.004108798}, + {1000150250, 25.021675}, + {1000080260, 26.037210155}, + {1000090260, 26.020048065}, + {1000100260, 26.000516496}, + {1000110260, 25.992634649}, + {1000120260, 25.982592972}, + {1000130260, 25.986891876}, + {1000140260, 25.992333818}, + {1000150260, 26.01178}, + {1000160260, 26.029716}, + {1000080270, 27.047955}, + {1000090270, 27.026981897}, + {1000100270, 27.007569462}, + {1000110270, 26.994076408}, + {1000120270, 26.984340647}, + {1000130270, 26.981538408}, + {1000140270, 26.986704687}, + {1000150270, 26.999292499}, + {1000160270, 27.018777}, + {1000080280, 28.05591}, + {1000090280, 28.035860448}, + {1000100280, 28.012130767}, + {1000110280, 27.998939}, + {1000120280, 27.983875426}, + {1000130280, 27.981910009}, + {1000140280, 27.97692653442}, + {1000150280, 27.99232646}, + {1000160280, 28.004372762}, + {1000170280, 28.030349}, + {1000090290, 29.043103}, + {1000100290, 29.019753}, + {1000110290, 29.002877091}, + {1000120290, 28.988607163}, + {1000130290, 28.980453164}, + {1000140290, 28.97649466434}, + {1000150290, 28.981800368}, + {1000160290, 28.996678}, + {1000170290, 29.015053}, + {1000180290, 29.040761}, + {1000090300, 30.052561}, + {1000100300, 30.024992235}, + {1000110300, 30.009097931}, + {1000120300, 29.990465454}, + {1000130300, 29.982969171}, + {1000140300, 29.973770137}, + {1000150300, 29.97831349}, + {1000160300, 29.98490677}, + {1000170300, 30.005018333}, + {1000180300, 30.023694}, + {1000090310, 31.061023}, + {1000100310, 31.033474816}, + {1000110310, 31.013146654}, + {1000120310, 30.996648232}, + {1000130310, 30.983949754}, + {1000140310, 30.975363196}, + {1000150310, 30.97376199768}, + {1000160310, 30.979557002}, + {1000170310, 30.992448097}, + {1000180310, 31.012158}, + {1000190310, 31.03678}, + {1000100320, 32.03972}, + {1000110320, 32.020011024}, + {1000120320, 31.999110138}, + {1000130320, 31.988084338}, + {1000140320, 31.974151538}, + {1000150320, 31.973907643}, + {1000160320, 31.97207117354}, + {1000170320, 31.985684605}, + {1000180320, 31.997637824}, + {1000190320, 32.023607}, + {1000100330, 33.049523}, + {1000110330, 33.025529}, + {1000120330, 33.005327862}, + {1000130330, 32.990877685}, + {1000140330, 32.977976964}, + {1000150330, 32.971725692}, + {1000160330, 32.97145890862}, + {1000170330, 32.977451988}, + {1000180330, 32.989925545}, + {1000190330, 33.008095}, + {1000200330, 33.033312}, + {1000100340, 34.056728}, + {1000110340, 34.03401}, + {1000120340, 34.008935455}, + {1000130340, 33.996781924}, + {1000140340, 33.978538045}, + {1000150340, 33.973645886}, + {1000160340, 33.967867011}, + {1000170340, 33.97376249}, + {1000180340, 33.980270092}, + {1000190340, 33.99869}, + {1000200340, 34.015985}, + {1000110350, 35.040614}, + {1000120350, 35.01679}, + {1000130350, 34.999759816}, + {1000140350, 34.984550111}, + {1000150350, 34.973314045}, + {1000160350, 34.969032321}, + {1000170350, 34.968852694}, + {1000180350, 34.975257719}, + {1000190350, 34.988005406}, + {1000200350, 35.005572}, + {1000210350, 35.029093}, + {1000110360, 36.049279}, + {1000120360, 36.021879}, + {1000130360, 36.006388}, + {1000140360, 35.986649271}, + {1000150360, 35.97825961}, + {1000160360, 35.967080692}, + {1000170360, 35.968306822}, + {1000180360, 35.967545106}, + {1000190360, 35.981301887}, + {1000200360, 35.993074388}, + {1000210360, 36.017338}, + {1000110370, 37.057042}, + {1000120370, 37.030286265}, + {1000130370, 37.010531}, + {1000140370, 36.992945191}, + {1000150370, 36.979606942}, + {1000160370, 36.9711255}, + {1000170370, 36.965902573}, + {1000180370, 36.966776301}, + {1000190370, 36.97337589}, + {1000200370, 36.985897849}, + {1000210370, 37.004058}, + {1000220370, 37.027021}, + {1000110380, 38.066458}, + {1000120380, 38.03658}, + {1000130380, 38.017681}, + {1000140380, 37.995523}, + {1000150380, 37.984303105}, + {1000160380, 37.9711633}, + {1000170380, 37.968010408}, + {1000180380, 37.962732102}, + {1000190380, 37.969081114}, + {1000200380, 37.976319223}, + {1000210380, 37.995438}, + {1000220380, 38.012206}, + {1000110390, 39.075123}, + {1000120390, 39.045921}, + {1000130390, 39.02307}, + {1000140390, 39.002491}, + {1000150390, 38.986285865}, + {1000160390, 38.97513385}, + {1000170390, 38.968008151}, + {1000180390, 38.964313037}, + {1000190390, 38.96370648482}, + {1000200390, 38.970710811}, + {1000210390, 38.984784953}, + {1000220390, 39.002684}, + {1000230390, 39.02423}, + {1000120400, 40.053194}, + {1000130400, 40.03094}, + {1000140400, 40.006083641}, + {1000150400, 39.991262221}, + {1000160400, 39.975482561}, + {1000170400, 39.970415466}, + {1000180400, 39.96238312204}, + {1000190400, 39.963998165}, + {1000200400, 39.96259085}, + {1000210400, 39.977967275}, + {1000220400, 39.990345146}, + {1000230400, 40.013387}, + {1000120410, 41.062373}, + {1000130410, 41.037134}, + {1000140410, 41.014171}, + {1000150410, 40.994654}, + {1000160410, 40.979593451}, + {1000170410, 40.970684525}, + {1000180410, 40.96450057}, + {1000190410, 40.96182525611}, + {1000200410, 40.962277905}, + {1000210410, 40.969251163}, + {1000220410, 40.983148}, + {1000230410, 41.000333}, + {1000240410, 41.021911}, + {1000130420, 42.045078}, + {1000140420, 42.018078}, + {1000150420, 42.00117214}, + {1000160420, 41.9810651}, + {1000170420, 41.973342}, + {1000180420, 41.963045737}, + {1000190420, 41.962402305}, + {1000200420, 41.95861778}, + {1000210420, 41.965516686}, + {1000220420, 41.973049369}, + {1000230420, 41.99182}, + {1000240420, 42.007579}, + {1000130430, 43.05182}, + {1000140430, 43.026119}, + {1000150430, 43.005411}, + {1000160430, 42.986907635}, + {1000170430, 42.9740637}, + {1000180430, 42.965636056}, + {1000190430, 42.960734701}, + {1000200430, 42.958766381}, + {1000210430, 42.961150425}, + {1000220430, 42.96852842}, + {1000230430, 42.980766}, + {1000240430, 42.997885}, + {1000250430, 43.018647}, + {1000140440, 44.031466}, + {1000150440, 44.011927}, + {1000160440, 43.990118846}, + {1000170440, 43.978014918}, + {1000180440, 43.964923814}, + {1000190440, 43.961586984}, + {1000200440, 43.955481489}, + {1000210440, 43.959402818}, + {1000220440, 43.959689936}, + {1000230440, 43.974440977}, + {1000240440, 43.985591}, + {1000250440, 44.008009}, + {1000140450, 45.039818}, + {1000150450, 45.017134}, + {1000160450, 44.996414}, + {1000170450, 44.980394353}, + {1000180450, 44.968039731}, + {1000190450, 44.960691491}, + {1000200450, 44.95618627}, + {1000210450, 44.955907051}, + {1000220450, 44.958120758}, + {1000230450, 44.965768498}, + {1000240450, 44.97905}, + {1000250450, 44.994654}, + {1000260450, 45.015467}, + {1000150460, 46.02452}, + {1000160460, 46.000687}, + {1000170460, 45.985254926}, + {1000180460, 45.968039243999996}, + {1000190460, 45.961981584}, + {1000200460, 45.953687726}, + {1000210460, 45.955167034}, + {1000220460, 45.952626356}, + {1000230460, 45.960197389}, + {1000240460, 45.968360969}, + {1000250460, 45.986669}, + {1000260460, 46.001299}, + {1000150470, 47.030929}, + {1000160470, 47.00773}, + {1000170470, 46.989715}, + {1000180470, 46.972767112}, + {1000190470, 46.961661612}, + {1000200470, 46.954541134}, + {1000210470, 46.952402444}, + {1000220470, 46.951757491}, + {1000230470, 46.954903558}, + {1000240470, 46.962894995}, + {1000250470, 46.975774}, + {1000260470, 46.992346}, + {1000270470, 47.011401}, + {1000160480, 48.013301}, + {1000170480, 47.995405}, + {1000180480, 47.976001}, + {1000190480, 47.965341184}, + {1000200480, 47.952522654}, + {1000210480, 47.952222903}, + {1000220480, 47.947940677}, + {1000230480, 47.9522509}, + {1000240480, 47.954029431}, + {1000250480, 47.96854876}, + {1000260480, 47.980667}, + {1000270480, 48.001857}, + {1000280480, 48.019515}, + {1000160490, 49.021891}, + {1000170490, 49.000794}, + {1000180490, 48.981685}, + {1000190490, 48.968210753}, + {1000200490, 48.955662625}, + {1000210490, 48.950013159}, + {1000220490, 48.947864391}, + {1000230490, 48.948510509}, + {1000240490, 48.95133372}, + {1000250490, 48.95961335}, + {1000260490, 48.973429}, + {1000270490, 48.989501}, + {1000280490, 49.009157}, + {1000170500, 50.008266}, + {1000180500, 49.985797}, + {1000190500, 49.972380015}, + {1000200500, 49.957499215}, + {1000210500, 49.952187437}, + {1000220500, 49.944785622}, + {1000230500, 49.947156681}, + {1000240500, 49.946042209}, + {1000250500, 49.954238157}, + 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b/src/particle.cpp @@ -47,21 +47,7 @@ double Particle::speed() const { if (settings::run_CE) { // Determine mass in eV/c^2 - double mass; - switch (this->type().pdg_number()) { - case PDG_NEUTRON: - mass = MASS_NEUTRON_EV; - break; - case PDG_PHOTON: - mass = 0.0; - break; - case PDG_ELECTRON: - case PDG_POSITRON: - mass = MASS_ELECTRON_EV; - break; - default: - fatal_error("Unsupported particle for speed calculation."); - } + double mass = this->type().mass() * AMU_EV; // Equivalent to C * sqrt(1-(m/(m+E))^2) without problem at E<E() * (this->E() + 2 * mass)) / (this->E() + mass);