1 /* Ergo, version 3.8, a program for linear scaling electronic structure 2 * calculations. 3 * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 4 * and Anastasia Kruchinina. 5 * 6 * This program is free software: you can redistribute it and/or modify 7 * it under the terms of the GNU General Public License as published by 8 * the Free Software Foundation, either version 3 of the License, or 9 * (at your option) any later version. 10 * 11 * This program is distributed in the hope that it will be useful, 12 * but WITHOUT ANY WARRANTY; without even the implied warranty of 13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 14 * GNU General Public License for more details. 15 * 16 * You should have received a copy of the GNU General Public License 17 * along with this program. If not, see <http://www.gnu.org/licenses/>. 18 * 19 * Primary academic reference: 20 * Ergo: An open-source program for linear-scaling electronic structure 21 * calculations, 22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 23 * Kruchinina, 24 * SoftwareX 7, 107 (2018), 25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 26 * 27 * For further information about Ergo, see <http://www.ergoscf.org>. 28 */ 29 30 /** @file matInclude.h 31 * 32 * Copyright(c) Emanuel Rubensson 2006 33 * 34 * @author Emanuel Rubensson @a responsible @a author 35 * @date October 2006 36 * 37 */ 38 #ifndef MAT_MATINCLUDE 39 #define MAT_MATINCLUDE 40 #include <iostream> 41 #include <vector> 42 #include <fstream> 43 #include <ios> 44 #include <cassert> 45 #include <ctime> 46 #include <limits> 47 #include <stdexcept> 48 49 #ifdef _OPENMP 50 #include <omp.h> 51 #endif 52 53 /* We need to include config.h to get the PRECISION_QUAD_FLT128 and USE_SSE_INTRINSICS flags. */ 54 #include "config.h" 55 56 #include "template_blas_num_limits.h" 57 58 #include "Failure.h" 59 #include "DebugPolicies.h" 60 #include "SizesAndBlocks.h" 61 #include "Memory_buffer_thread.h" 62 63 #ifdef _OPENMP 64 #define MAT_OMP_INIT enum omp_failType {noFail = 0, standardFail, runtimeFail, matFail}; \ 65 volatile omp_failType omp_fail = noFail; \ 66 std::exception omp_exce; \ 67 std::runtime_error omp_runtime(""); \ 68 Failure omp_matFail; \ 69 omp_set_nested(true); 70 // if (omp_fail == noFail) { 71 #define MAT_OMP_START try { 72 #define MAT_OMP_END } \ 73 catch(Failure & omp_fail_caught) { \ 74 omp_fail = matFail; omp_matFail = omp_fail_caught; } \ 75 catch(std::runtime_error & omp_runtime_caught) { \ 76 omp_fail = runtimeFail; omp_runtime = omp_runtime_caught; } \ 77 catch(std::exception & omp_exce_caught) { \ 78 omp_fail = standardFail; omp_exce = omp_exce_caught; \ 79 } 80 #define MAT_OMP_FINALIZE if(omp_fail) \ 81 { std::cerr<<"Exception was thrown in OpenMP parallel region\n"; \ 82 switch (omp_fail) { \ 83 case standardFail: throw omp_exce; break; \ 84 case runtimeFail: throw omp_runtime; break; \ 85 case matFail: throw omp_matFail; break; \ 86 default: throw Failure("Odd error in omp parallel loop\n");} \ 87 } 88 #else 89 #define MAT_OMP_INIT 90 #define MAT_OMP_START 91 #define MAT_OMP_END 92 #define MAT_OMP_FINALIZE 93 #endif 94 95 namespace mat{ 96 class Params { 97 protected: 98 #ifdef _OPENMP 99 static unsigned int nProcs; 100 static unsigned int matrixParallelLevel; 101 #endif 102 public: getNProcs()103 static unsigned int getNProcs() { 104 #ifdef _OPENMP 105 if (nProcs == 0) 106 throw Failure("mat::Params::getNProcs(): nProcs == 0 Forgot to call setNProcs()?"); 107 return nProcs; 108 #else 109 return 1; 110 #endif 111 } setNProcs(unsigned int const nP)112 static void setNProcs(unsigned int const nP) { 113 #ifdef _OPENMP 114 nProcs = nP; 115 #ifdef USE_SSE_INTRINSICS 116 Memory_buffer_thread::instance().init_buffers(nProcs); 117 #endif 118 #endif 119 } getMatrixParallelLevel()120 static unsigned int getMatrixParallelLevel() { 121 #ifdef _OPENMP 122 if (matrixParallelLevel == 0) 123 throw Failure("mat::Params::getMatrixParallelLevel(): matrixParallelLevel == 0 Forgot to call setMatrixParallelLevel()?"); 124 return matrixParallelLevel; 125 #else 126 return 0; 127 #endif 128 } setMatrixParallelLevel(unsigned int const mPL)129 static void setMatrixParallelLevel(unsigned int const mPL) { 130 #ifdef _OPENMP 131 matrixParallelLevel = mPL; 132 #endif 133 } 134 }; 135 136 137 138 enum property {zero, ful}; 139 enum normType {frobNorm, euclNorm, mixedNorm}; 140 normType getNormType(const char* normStr); 141 std::string getNormTypeString(normType nType); 142 143 /* getMachineEpsilon(): function for getting the machine epsilon (the 144 difference between 1 and the least value greater than 1 that is 145 representable) for the given floating-point type. */ 146 template<typename Treal> getMachineEpsilon()147 inline static Treal getMachineEpsilon() { 148 return template_blas_get_machine_epsilon<Treal>(); 149 } 150 151 template<typename Treal> getRelPrecision()152 inline static Treal getRelPrecision() { 153 return getMachineEpsilon<Treal>(); 154 } 155 156 class Time { 157 static double get_wall_seconds(); 158 double ticTime; 159 public: 160 Time(); 161 void tic(); 162 float toc(); 163 }; 164 165 class MemUsage { 166 private: 167 static int getNumberFromBuffer(const char* buffer, const char* s); 168 public: 169 struct Values { 170 float res; 171 float virt; 172 float peak; ValuesValues173 Values() : res(0), virt(0), peak(0) { } 174 }; 175 static void getMemUsage(Values & values); 176 }; 177 178 } /* end namespace mat */ 179 #endif 180