source: src/Fragmentation/Summation/Containers/MPQCData.cpp@ fba720

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * Copyright (C)  2013 Frederik Heber. All rights reserved.
 * 
 *
 *   This file is part of MoleCuilder.
 *
 *    MoleCuilder 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 2 of the License, or
 *    (at your option) any later version.
 *
 *    MoleCuilder 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 MoleCuilder.  If not, see <http://www.gnu.org/licenses/>.
 */

/*
 * MPQCCommandJob_MPQCData.cpp
 *
 *  Created on: Feb 08, 2012
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

//#include "CodePatterns/MemDebug.hpp"

#include "MPQCData.hpp"

#include <iostream>
#include <limits>

#include "CodePatterns/Log.hpp"
#include "LinearAlgebra/defs.hpp"

MPQCData::MPQCData(const SamplingGridProperties &_props) :
  DoLongrange(DontSampleDensity),
  DoValenceOnly(DoSampleValenceOnly),
  sampled_grid(_props),
  accuracy(0.),
  desired_accuracy(0.)
{}

MPQCData::MPQCData() :
  DoLongrange(DontSampleDensity),
  DoValenceOnly(DoSampleValenceOnly),
  accuracy(0.),
  desired_accuracy(0.)
{}

MPQCData::energy_t::energy_t() :
  total(0.),
  nuclear_repulsion(0.),
  electron_coulomb(0.),
  electron_exchange(0.),
  correlation(0.),
  overlap(0.),
  kinetic(0.),
  hcore(0.)
{}

MPQCData::times_t::times_t() :
  total_walltime(0.),
  total_cputime(0.),
  total_flops(0.),
  gather_walltime(0.),
  gather_cputime(0.),
  gather_flops(0.)
{}

/** Comparator for class MPQCData.
 *
 */
bool MPQCData::operator==(const MPQCData &other) const
{
  if (fabs(energies.total - other.energies.total) > std::numeric_limits<double>::epsilon()) {
    LOG(1, "INFO: Energy's in MPQCData differ: "
        << energies.total << " != " << other.energies.total << ".");
    return false;
  }
  if (forces.size() != other.forces.size()) {
    LOG(1, "INFO: Forces's in MPQCData differ in size: "
        << forces.size() << " != " << other.forces.size() << ".");
    return false;
  }
  for (size_t i = 0; i < forces.size(); ++i)
    for (size_t index = 0; index < NDIM; ++index)
      if (fabs(forces[i][index] - other.forces[i][index]) > std::numeric_limits<double>::epsilon()) {
        LOG(1, "INFO: " << index << "th component of force of particle "
            << i << " in MPQCData differ: " << forces[i][index]
            << " != " << other.forces[i][index] << ".");
        return false;
      }
  return true;
}

void MPQCData::assignWithDownsampledGrid(
    MPQCData &instance,
    const MPQCData &other)
{
  if (&instance != &other) {
    instance.energies = other.energies;
    instance.forces = other.forces;
    instance.DoLongrange = other.DoLongrange;
    instance.DoValenceOnly = other.DoValenceOnly;
    /** We need to return from the local grid of the fragment to the global
     * grid and change the level in such a way that the gridpoints remain exactly
     * the same.
     */
    SamplingGridProperties domain(instance.sampled_grid);
    //!> we need to downsample by the difference in levels and by the smaller grid size
    const double surplus_level = instance.sampled_grid.getSurplusLevel(other.sampled_grid);
    ASSERT( fabs(surplus_level - round(surplus_level)) < std::numeric_limits<double>::epsilon()*1e4,
        "MPQCData::assignWithDownsampledGrid() - surplus level is not integer: "
        +toString(surplus_level));
    const int downsample_level =
        (other.sampled_grid.level - instance.sampled_grid.level) + round(surplus_level);
    // downsample the stored grid values to the coarser grid
    SamplingGrid::downsample(
        instance.sampled_grid, other.sampled_grid,
        other.sampled_grid.level - downsample_level);
    // then we can simply take over
#ifndef NDEBUG
    const size_t window_gridpoints = instance.sampled_grid.getWindowGridPoints();
#endif
    static_cast<SamplingGridProperties &>(instance.sampled_grid) = domain;
    ASSERT(instance.sampled_grid.getWindowGridPoints() == window_gridpoints,
        "MPQCData::assignWithDownsampledGrid() - number of window gridpoints is "
        +toString(instance.sampled_grid.getWindowGridPoints())+" and was "+toString(window_gridpoints));
    instance.positions = other.positions;
    instance.atomicnumbers = other.atomicnumbers;
    instance.charges = other.charges;
    instance.times = other.times;
    instance.accuracy = other.accuracy;
    instance.desired_accuracy = other.desired_accuracy;
  }
}

std::ostream & operator<<(std::ostream &ost, const MPQCData &data)
{
  ost << "Energy: " << data.energies.total << "\t";
  ost << "Forces: " << data.forces << "\t";
  ost << "Times: " << data.times.total_walltime << ", "
      << data.times.total_cputime << ", "
      << data.times.total_flops << ", ";
  ost << "Accuracy: " << data.accuracy << "\t";
  ost << "Desired accuracy: " << data.desired_accuracy << "\t";
  return ost;
}