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EMPIRE-3.2 Malta Modular System for Nuclear Reaction Calculations and Nuclear Data Evaluation User's Manual

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EMPIRE-3.2 Malta Modular System for Nuclear Reaction Calculations and Nuclear Data Evaluation User's Manual INDC(NDS)-0603 BNL-101378-2013 EMPIRE-3.2 Malta modular system for nuclear reaction calculations and nuclear data evaluation User's Manual M. Herman1, R. Capote2, M. Sin3, A. Trkov4, B.V. Carlson5, P. Oblozinsk_y6, C.M. Mattoon7, H. Wienkey, S. Hoblit1, Young-Sik Cho8, G.P.A. Nobre1, V. Plujko9, V. Zerkin2 1) NNDC, Brookhaven National Laboratory, Upton, USA e-mail: [email protected] 2) NAPC-Nuclear Data Section, International Atomic Energy Agency, Vienna, Austria e-mail: [email protected] 3) University of Bucharest, Bucharest, Romania 4) Jozef Stefan Institute, Ljubljana, Slovenia 5) ITA/Centro Tecnico Aeroespacial, Sao Jose dos Campos, Brazil 6) Bratislava, Slovakia 7) Lawrence Livermore National Laboratory, Livermore, USA 8) Korea Atomic Energy Research Institute, Daejeon, South Korea 9) Taras Schevchenko National University, Kiev, Ukraine To Harm Wienke in memoriam August 5, 2013 National Nuclear Data Center Brookhaven National Laboratory P.O. Box 5000 Upton, NY 11973-5000 www.nndc.bnl.gov U.S. Department of Energy Office of Science, Office of Nuclear Physics Notice: This manuscript has been authored by employees of Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy. The publisher by accepting the manuscript for publication acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. DISCLAIMER This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, nor any of their contractors, subcontractors, or their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or any third party’s use or the results of such use of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof or its contractors or subcontractors. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.. INDC(NDS)-0603 BNL-101378-2013 EMPIRE-3.2 Malta modular system for nuclear reaction calculations and nuclear data evaluation User's Manual M. Herman1, R. Capote2, M. Sin3, A. Trkov4, B.V. Carlson5, P. Obloˇzinsk`y6, C.M. Mattoon7, H. Wienkey, S. Hoblit1, Young-Sik Cho8, G.P.A. Nobre1, V. Plujko9, V. Zerkin2 1) NNDC, Brookhaven National Laboratory, Upton, USA e-mail: [email protected] 2) NAPC{Nuclear Data Section, International Atomic Energy Agency, Vienna, Austria e-mail: [email protected] 3) University of Bucharest, Bucharest, Romania 4) JoˇzefStefan Institute, Ljubljana, Slovenia 5) ITA/Centro Tecnico Aeroespacial, Sao Jose dos Campos, Brazil 6) Bratislava, Slovakia 7) Lawrence Livermore National Laboratory, Livermore, USA 8) Korea Atomic Energy Research Institute, Daejeon, South Korea 9) Taras Schevchenko National University, Kiev, Ukraine To Harm Wienke in memoriam August 5, 2013 EMPIRE is a modular system of nuclear reaction codes, comprising various nuclear models, and designed for calculations over a broad range of energies and incident particles. The system can be used for theoretical investigations of nuclear reactions as well as for nu- clear data evaluation work. Photons, nucleons, deuterons, tritons, helions (3He), α's, and light or heavy ions can be selected as projectiles. The energy range starts just above the resonance region in the case of a neutron projectile, and extends up to few hundred MeV for heavy ion induced reactions. The code accounts for the major nuclear reaction models, such as optical model, Coupled Channels and DWBA (ECIS06 and OPTMAN), Multi-step Direct (ORION + TRISTAN), NVWY Multi-step Compound, exciton model (PCROSS), hybrid Monte Carlo simulation (DDHMS), and the full featured Hauser-Feshbach model in- cluding width fluctuations and the optical model for fission. Heavy ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A compre- hensive library of input parameters based on the RIPL-3 library covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, and γ-ray strength functions. Effects of the dynamic defor- mation of a fast rotating nucleus can be taken into account in the calculations (BARFIT, MOMFIT). The results can be converted into the ENDF-6 format using the accompanying EM- PEND code. Modules of the ENDF Utility Codes and the ENDF Pre-Processing codes are applied for ENDF file verification. The package contains the full EXFOR library of experimental data in computational format C4 that are automatically retrieved during the calculations. EMPIRE contains the resonance module that retrieves data from the electronic version of the Atlas of Neutron Resonances by Mughabghab (not provided with the EMPIRE dis- tribution), to produce resonance section and related covariances for the ENDF-6 formatted files. EMPIRE can be used to determine covariances of the calculated data using either sensitivity matrices along with the KALMAN code or employing Monte Carlo approach to produce model generated covariances. In both cases experimental data can be taken into account, either directly (KALMAN) or by feeding the EMPIRE calculated Monte Carlo modelling covariance as a prior to the least square fitting GANDR system. Publication quality graphs can be obtained using the powerful and flexible plotting package ZVView. Interactive plots with ZVView comparing experimental results with calculations can be produced with ENDVER modules. The backbone of the EMPIRE system are bash-shell UNIX scripts that provide for seamless console operation of EMPIRE on Linux, Mac OS X, and Microsoft Windows with GNU gfortran compiler installed. Additionally, the graphical interface, provides for an easy operation of the system on Linux, Mac OS X and virtual Linux machines running on Microsoft Windows. Contents Introduction7 I NUCLEAR REACTION MODELS 11 1 Direct reactions and fusion cross sections 13 1.1 Fusion/reaction cross section . 13 1.2 Coupled-Channels Codes . 15 1.2.1 Coupled-Channels Code ECIS . 15 1.2.2 Coupled-Channels Code OPTMAN . 15 1.2.3 Input of coupled-channels Codes ECIS and OPTMAN . 16 1.3 Photoabsorption . 18 2 Quantum-mechanical preequilibrium models 21 2.1 Multi-step Direct . 21 2.1.1 Outline of the theory . 21 2.1.2 Notes on RPA-Description of Transition Strength Functions . 26 2.1.3 Implementation of ORION and TRISTAN codes in EMPIRE . 28 2.2 Multi-step Compound . 29 2.2.1 Conditional level densities . 31 2.2.2 Gamma-emission in Multi-step Compound . 32 2.3 Coupling between MSC and MSD . 35 3 Phenomenological preequilibrium models 39 3.1 Exciton model (PCROSS code) . 39 3.2 Monte Carlo Preequilibrium (DDHMS code) . 43 3.3 Compatibility of preequilibrium models . 47 4 Compound nucleus model 51 4.1 Compound Nucleus . 51 4.1.1 Width fluctuation correction . 52 4.2 Level densities . 53 4.2.1 Basic relations of Fermi-Gas Model . 54 4.2.2 Gilbert-Cameron Model . 55 3 4 CONTENTS 4.2.3 Generalized Superfluid Model . 56 4.2.4 Enhanced Generalized Superfluid Model . 60 4.2.5 Microscopic combinatorial level densities (HFBM) . 66 4.3 Gamma-ray emission . 68 4.3.1 Gamma-ray strength function . 69 4.3.2 Giant Multipole Resonance parameters . 71 4.4 Fission . 73 4.4.1 Optical model for fission (FISSHI=0) . 74 4.4.2 Sierk model for fission (FISSHI=1) . 90 4.4.3 Prompt Fission Neutrons . 92 4.5 Nuclear astrophysics S-factor . 99 II NUCLEAR DATA EVALUATION 101 5 Resonance module 105 5.1 Architecture of the module . 105 5.2 GUI control panel . 106 6 Determination of covariances 111 6.1 EMPIRE-KALMAN approach . 112 6.1.1 Sensitivity calculation . 112 6.2 EMPIRE-MC approach . 114 6.3 EMPIRE resonance covariance module . 115 6.4 Inclusion of experimental data . 116 6.5 Conclusions . 117 7 ENDF formatting 119 7.1 Spectra of recoils . 119 7.2 Exclusive spectra . 121 7.3 EMPEND code . 125 7.4 EMPEND Input instructions . 127 III STRUCTURE OF EMPIRE CODE 129 8 Code 131 8.1 Directory structure . 131 8.2 Installation . 134 8.3 Array dimensions . 136 8.4 Parameter libraries . 137 8.5 List of EMPIRE modules . 139 8.6 Flow of calculations . 144 8.7 empy: python modules for EMPIRE . 146 CONTENTS 5 8.8 Executing EMPIRE . 146 8.8.1 \runE" sequence (Run EMPIRE) . 147 8.8.2 \format" sequence . 147 8.8.3 \verify" sequence . 148 8.8.4 \process" sequence . 148 8.8.5 \run" sequence . 149 8.8.6 Script mode . 149 8.8.7 GUI mode . 157 8.9 Input/Output files . 163 8.9.1 *.inp (INPUT.DAT; main input) . 163 8.9.2 *-inp.fis (FISSION.INP) . 166 8.9.3 *.lst (LIST.DAT; lengthy output) . 174 8.9.4 *.out (OUTPUT.DAT) . 176 8.9.5 *.fus (FUSION) . 176 8.9.6 *.lev (LEVELS) . 176 8.9.7 *-lev.col (TARGET COLL.DAT) . 176 8.9.8 *-fiss.out (FISSION.OUT) . 183 8.9.9 *.xcs (XS.OUT) . 183 8.9.10 *-preq.xcs (PREQ XS.OUT) . 183 8.9.11 *-fiss.xcs (FISS XS.OUT) . 183 8.9.12 *-omp.ripl (OMPAR.RIPL) . 184 8.9.13 *-omp.dir (OMPAR.DIR) . 184 8.9.14 *.endf (OUTPUT.ENDF) . 184 8.9.15 *-s.endf . 184 8.9.16 *-mat.sen (SENSITIVITY.MATRIX) .
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