ScreeningFunction.cpp

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// n2p2 - A neural network potential package
// Copyright (C) 2021 Andreas Singraber
//
// 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 <https://www.gnu.org/licenses/>.
 
#include "ScreeningFunction.h"
#include "utility.h"
#include <stdexcept>
 
using namespace std;
using namespace nnp;
 
ScreeningFunction::ScreeningFunction() : inner(0.0),
                                         outer(0.0),
                                         scale(0.0)
{
    core.setType(CoreFunction::Type::POLY2);
}
 
void ScreeningFunction::setInnerOuter(double inner, double outer)
{
    if (inner >= outer)
    {
        throw invalid_argument("ERROR: Inner radius of transition region >= "
                               "outer radius.\n");
    }
 
    this->inner  = inner;
    this->outer  = outer;
    this->scale  = 1.0 / (outer - inner);
 
    return;
}
 
void ScreeningFunction::changeLengthUnits(double const conv)
{
    inner *= conv;
    outer *= conv;
    scale /= conv;
}
vector<string> ScreeningFunction::info() const
{
    vector<string> v;
 
    v.push_back("Screening function information:\n");
    v.push_back(strpr("Inner radius : %16.8E\n", inner));
    v.push_back(strpr("Outer radius : %16.8E\n", outer));
    v.push_back("Transition region functional form:\n");
    v.push_back("x     := (r - inner) / (outer - inner)\n");
    v.push_back("fs(x) := 1 - f(x)\n");
    vector<string> ci = core.info();
    v.insert(v.end(), ci.begin(), ci.end());
 
    return v;
}