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dftd_cutoff.cpp
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dftd_cutoff.cpp
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/* This file is part of cpp-d4.
*
* Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
*
* cpp-d4 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, either version 3 of the License, or
* (at your option) any later version.
*
* cpp-d4 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 cpp-d4. If not, see <https://www.gnu.org/licenses/>.
*/
#include "dftd_cutoff.h"
namespace dftd {
// Real space cutoff for CN within D4
static const double cn_default = 30.0;
// Real space cutoff for CN within EEQ
static const double cn_eeq_default = 25.0;
// Two-body interaction cutoff
static const double disp2_default = 60.0;
// Three-body interaction cutoff
static const double disp3_default = 40.0;
TCutoff::TCutoff() {
disp2 = disp2_default;
disp3 = disp3_default;
cn = cn_default;
cn_eeq = cn_eeq_default;
};
void TCutoff::set_all(int new_cutoff) {
disp2 = (double)new_cutoff;
disp3 = (double)new_cutoff;
cn = (double)new_cutoff;
cn_eeq = (double)new_cutoff;
};
void TCutoff::set_all(double new_cutoff) {
disp2 = new_cutoff;
disp3 = new_cutoff;
cn = new_cutoff;
cn_eeq = new_cutoff;
};
void TCutoff::set_disp2(double val) {
disp2 = val;
};
void TCutoff::set_disp3(double val) {
disp3 = val;
};
void TCutoff::set_cn(double val) {
cn = val;
};
void TCutoff::set_cn_eeq(double val) {
cn_eeq = val;
};
}; // namespace dftd