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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2018 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 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 Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
#include "psi4/psi4-dec.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/extern.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/libpsi4util/process.h"
// MKL Header
#ifdef USING_LAPACK_MKL
#include <mkl.h>
#endif
// OpenMP Header
//_OPENMP is defined by the compiler if it exists
#ifdef _OPENMP
#include <omp.h>
#endif
#define STRINGIFY(x) #x
#define TOSTRING(x) STRINGIFY(x)
namespace psi {
Process::Environment Process::environment;
const std::string empty_;
void Process::Environment::initialize() {
nthread_ = 1;
#ifdef _OPENMP
nthread_ = Process::environment.get_n_threads();
#endif
}
void Process::Environment::set_n_threads(int nthread) {
nthread_ = nthread;
#ifdef _OPENMP
omp_set_num_threads(nthread_);
#endif
#ifdef USING_LAPACK_MKL
mkl_set_num_threads(nthread_);
#endif
// HACK: TODO: CC-pthread codes should ask us how many threads
// No, this didn't work, back this out for now (and we won't need
// this once the final solution is in anyway) --CDS
// Process::environment.options.set_global_int("NUM_THREADS",nthread);
}
void Process::Environment::set_molecule(const std::shared_ptr<Molecule> &molecule) { molecule_ = molecule; }
std::shared_ptr<Molecule> Process::Environment::molecule() const { return molecule_; }
void Process::Environment::set_legacy_molecule(const std::shared_ptr<Molecule> &legacy_molecule) {
legacy_molecule_ = legacy_molecule;
}
std::shared_ptr<Molecule> Process::Environment::legacy_molecule() const { return legacy_molecule_; }
void Process::Environment::set_legacy_wavefunction(const std::shared_ptr<Wavefunction> &legacy_wavefunction) {
legacy_wavefunction_ = legacy_wavefunction;
}
std::shared_ptr<Wavefunction> Process::Environment::legacy_wavefunction() const { return legacy_wavefunction_; }
Process::Environment Process::get_environment() { return environment; }
size_t Process::Environment::get_memory() const { return memory_; }
void Process::Environment::set_memory(size_t m) { memory_ = m; }
int Process::Environment::get_n_threads() const { return nthread_; }
void die_if_not_converged() {
outfile->Printf("Iterations did not converge.");
if (Process::environment.options.get_bool("DIE_IF_NOT_CONVERGED"))
throw PSIEXCEPTION("Iterations did not converge.");
else {
outfile->Printf("Iterations did not converge.");
}
}
}