[cc276e] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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[94d5ac6] | 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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[cc276e] | 21 | */
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| 22 |
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| 23 | /*
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| 24 | * MPQCCommandJob_MPQCData.cpp
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| 25 | *
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| 26 | * Created on: Feb 08, 2012
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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[4bc75d] | 37 | #include "MPQCData.hpp"
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[cc276e] | 38 |
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[509014] | 39 | #include <iostream>
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[cc276e] | 40 | #include <limits>
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| 41 |
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| 42 | #include "CodePatterns/Log.hpp"
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[004d5c] | 43 | #include "LinearAlgebra/defs.hpp"
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| 44 |
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[28c025] | 45 | MPQCData::MPQCData(const SamplingGridProperties &_props) :
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| 46 | sampled_grid(_props)
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| 47 | {}
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| 48 |
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| 49 | MPQCData::MPQCData()
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| 50 | {}
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| 51 |
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[a9558f] | 52 | MPQCData::energy_t::energy_t() :
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| 53 | total(0.),
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| 54 | nuclear_repulsion(0.),
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[adccae] | 55 | electron_coulomb(0.),
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| 56 | electron_exchange(0.),
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[a9558f] | 57 | correlation(0.),
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| 58 | overlap(0.),
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| 59 | kinetic(0.),
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| 60 | hcore(0.)
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[cc276e] | 61 | {}
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| 62 |
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[a9558f] | 63 | MPQCData::times_t::times_t() :
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| 64 | walltime(0.),
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| 65 | cputime(0.),
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| 66 | flops(0.)
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[cc276e] | 67 | {}
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| 68 |
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| 69 | /** Comparator for class MPQCData.
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| 70 | *
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| 71 | */
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| 72 | bool MPQCData::operator==(const MPQCData &other) const
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| 73 | {
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[a9558f] | 74 | if (fabs(energies.total - other.energies.total) > std::numeric_limits<double>::epsilon()) {
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[cc276e] | 75 | LOG(1, "INFO: Energy's in MPQCData differ: "
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[a9558f] | 76 | << energies.total << " != " << other.energies.total << ".");
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[cc276e] | 77 | return false;
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| 78 | }
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| 79 | if (forces.size() != other.forces.size()) {
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| 80 | LOG(1, "INFO: Forces's in MPQCData differ in size: "
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| 81 | << forces.size() << " != " << other.forces.size() << ".");
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| 82 | return false;
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| 83 | }
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| 84 | for (size_t i = 0; i < forces.size(); ++i)
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| 85 | for (size_t index = 0; index < NDIM; ++index)
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| 86 | if (fabs(forces[i][index] - other.forces[i][index]) > std::numeric_limits<double>::epsilon()) {
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| 87 | LOG(1, "INFO: " << index << "th component of force of particle "
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| 88 | << i << " in MPQCData differ: " << forces[i][index]
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| 89 | << " != " << other.forces[i][index] << ".");
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| 90 | return false;
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| 91 | }
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| 92 | return true;
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| 93 | }
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[509014] | 94 |
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| 95 | std::ostream & operator<<(std::ostream &ost, const MPQCData &data)
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| 96 | {
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[a9558f] | 97 | ost << "Energy: " << data.energies.total << "\t";
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| 98 | ost << "Forces: " << data.forces << "\t";
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| 99 | ost << "Times: " << data.times.walltime << ", " << data.times.cputime << ", " << data.times.flops;
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[509014] | 100 | return ost;
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| 101 | }
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