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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file matInclude.h
*
* Copyright(c) Emanuel Rubensson 2006
*
* @author Emanuel Rubensson @a responsible @a author
* @date October 2006
*
*/
#ifndef MAT_MATINCLUDE
#define MAT_MATINCLUDE
#include <iostream>
#include <vector>
#include <fstream>
#include <ios>
#include <cassert>
#include <ctime>
#include <limits>
#include <stdexcept>
#ifdef _OPENMP
#include <omp.h>
#endif
/* We need to include config.h to get the USE_SSE_INTRINSICS flag. */
#include "config.h"
#include "Failure.h"
#include "DebugPolicies.h"
#include "SizesAndBlocks.h"
#include "Memory_buffer_thread.h"
#ifdef _OPENMP
#define MAT_OMP_INIT enum omp_failType {noFail = 0, standardFail, runtimeFail, matFail}; \
volatile omp_failType omp_fail = noFail; \
std::exception omp_exce; \
std::runtime_error omp_runtime(""); \
Failure omp_matFail; \
omp_set_nested(true);
// if (omp_fail == noFail) {
#define MAT_OMP_START try {
#define MAT_OMP_END } \
catch(Failure & omp_fail_caught) { \
omp_fail = matFail; omp_matFail = omp_fail_caught; } \
catch(std::runtime_error & omp_runtime_caught) { \
omp_fail = runtimeFail; omp_runtime = omp_runtime_caught; } \
catch(std::exception & omp_exce_caught) { \
omp_fail = standardFail; omp_exce = omp_exce_caught; \
}
#define MAT_OMP_FINALIZE if(omp_fail) \
{ std::cerr<<"Exception was thrown in OpenMP parallel region\n"; \
switch (omp_fail) { \
case standardFail: throw omp_exce; break; \
case runtimeFail: throw omp_runtime; break; \
case matFail: throw omp_matFail; break; \
default: throw Failure("Odd error in omp parallel loop\n");} \
}
#else
#define MAT_OMP_INIT
#define MAT_OMP_START
#define MAT_OMP_END
#define MAT_OMP_FINALIZE
#endif
namespace mat{
class Params {
protected:
#ifdef _OPENMP
static unsigned int nProcs;
static unsigned int matrixParallelLevel;
#endif
public:
static unsigned int getNProcs() {
#ifdef _OPENMP
if (nProcs == 0)
throw Failure("mat::Params::getNProcs(): nProcs == 0 Forgot to call setNProcs()?");
return nProcs;
#else
return 1;
#endif
}
static void setNProcs(unsigned int const nP) {
#ifdef _OPENMP
nProcs = nP;
#ifdef USE_SSE_INTRINSICS
Memory_buffer_thread::instance().init_buffers(nProcs);
#endif
#endif
}
static unsigned int getMatrixParallelLevel() {
#ifdef _OPENMP
if (matrixParallelLevel == 0)
throw Failure("mat::Params::getMatrixParallelLevel(): matrixParallelLevel == 0 Forgot to call setMatrixParallelLevel()?");
return matrixParallelLevel;
#else
return 0;
#endif
}
static void setMatrixParallelLevel(unsigned int const mPL) {
#ifdef _OPENMP
matrixParallelLevel = mPL;
#endif
}
};
enum property {zero, ful};
enum normType {frobNorm, euclNorm, mixedNorm};
normType getNormType(const char* normStr);
std::string getNormTypeString(normType nType);
template<typename Treal>
inline static Treal getRelPrecision() {
throw Failure("getPrecision() : The used type is not supported by"
" getPrecision() ");
}
template<>
inline long double getRelPrecision<long double>() {
return std::numeric_limits<long double>::epsilon();
}
template<>
inline double getRelPrecision<double>() {
return std::numeric_limits<double>::epsilon();
}
template<>
inline float getRelPrecision<float>() {
return std::numeric_limits<float>::epsilon();
}
class Time {
static double get_wall_seconds();
double ticTime;
public:
Time();
void tic();
float toc();
};
class MemUsage {
private:
static int getNumberFromBuffer(const char* buffer, const char* s);
public:
struct Values {
float res;
float virt;
float peak;
Values() : res(0), virt(0), peak(0) { }
};
static void getMemUsage(Values & values);
};
} /* end namespace mat */
#endif
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