1 ////////////////////////////////////////////////////////////////////////////////////// 2 // This file is distributed under the University of Illinois/NCSA Open Source License. 3 // See LICENSE file in top directory for details. 4 // 5 // Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. 6 // 7 // File developed by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory 8 // Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory 9 // 10 // File created by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory 11 ////////////////////////////////////////////////////////////////////////////////////// 12 13 14 #include "SPOInfo.h" 15 #include <limits> 16 17 18 namespace qmcplusplus 19 { 20 typedef QMCTraits::RealType RealType; 21 22 const int SPOInfo::no_index = -1; 23 const int SPOInfo::no_degeneracy = -1; 24 const RealType SPOInfo::no_energy = std::numeric_limits<RealType>::max(); 25 SPOInfo()26SPOInfo::SPOInfo() 27 { 28 index = no_index; 29 degeneracy = no_degeneracy; 30 energy = no_energy; 31 } 32 SPOInfo(int orb_index,RealType en)33SPOInfo::SPOInfo(int orb_index, RealType en) 34 { 35 index = orb_index; 36 degeneracy = no_degeneracy; 37 energy = en; 38 } 39 report(const std::string & pad) const40void SPOInfo::report(const std::string& pad) const 41 { 42 if (has_index()) 43 app_log() << pad << "index = " << index << std::endl; 44 else 45 app_log() << pad << "index = not assigned" << std::endl; 46 if (has_energy()) 47 app_log() << pad << "energy = " << energy << std::endl; 48 else 49 app_log() << pad << "energy = not assigned" << std::endl; 50 if (has_degeneracy()) 51 app_log() << pad << "degeneracy = " << degeneracy << std::endl; 52 else 53 app_log() << pad << "degeneracy = not assigned" << std::endl; 54 app_log().flush(); 55 } 56 } // namespace qmcplusplus 57