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| Original file line number | Diff line number | Diff line change |
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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/>. | ||
| */ | ||
| #pragma once | ||
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| namespace dftd { | ||
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| // Collection of real space cutoffs. | ||
| class TCutoff { | ||
| public: | ||
| double disp2; | ||
| double disp3; | ||
| double cn; | ||
| double cn_eeq; | ||
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| explicit TCutoff(); | ||
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| /** | ||
| * @brief Set the cutoff for the two-body dispersion term. | ||
| * | ||
| * @param val New value for two-body dispersion cutoff. | ||
| */ | ||
| void set_disp2(double val); | ||
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| /** | ||
| * @brief Set the cutoff for the three-body dispersion term. | ||
| * | ||
| * @param val New value for three-body dispersion cutoff. | ||
| */ | ||
| void set_disp3(double val); | ||
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| /** | ||
| * @brief Set the cutoff for the DFT-D4 coordination number. | ||
| * | ||
| * @param val New value for DFT-D4 coordination number cutoff. | ||
| */ | ||
| void set_cn(double val); | ||
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| /** | ||
| * @brief Set the cutoff for the EEQ coordination number. | ||
| * | ||
| * @param val New value for EEQ coordination number cutoff. | ||
| */ | ||
| void set_cn_eeq(double val); | ||
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| /** | ||
| * @brief Set all cutoffs. | ||
| * | ||
| * @param new_cutoff New value for all cutoffs (int/double). | ||
| */ | ||
| void set_all(int new_cutoff); | ||
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| /** | ||
| * @brief Set all cutoffs to the given value. | ||
| * | ||
| * @param new_cutoff New value for all cutoffs (int/double). | ||
| */ | ||
| void set_all(double new_cutoff); | ||
| }; | ||
|
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| }; // namespace dftd |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,71 @@ | ||
| /* 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" | ||
|
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| namespace dftd { | ||
|
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| // Real space cutoff for CN within D4 | ||
| static const double cn_default = 30.0; | ||
|
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| // Real space cutoff for CN within EEQ | ||
| static const double cn_eeq_default = 25.0; | ||
|
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| // Two-body interaction cutoff | ||
| static const double disp2_default = 60.0; | ||
|
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| // Three-body interaction cutoff | ||
| static const double disp3_default = 40.0; | ||
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| TCutoff::TCutoff() { | ||
| disp2 = disp2_default; | ||
| disp3 = disp3_default; | ||
| cn = cn_default; | ||
| cn_eeq = cn_eeq_default; | ||
| }; | ||
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| 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; | ||
| }; | ||
|
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| void TCutoff::set_disp2(double val) { | ||
| disp2 = val; | ||
| }; | ||
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| void TCutoff::set_disp3(double val) { | ||
| disp3 = val; | ||
| }; | ||
|
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| void TCutoff::set_cn(double val) { | ||
| cn = val; | ||
| }; | ||
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| void TCutoff::set_cn_eeq(double val) { | ||
| cn_eeq = val; | ||
| }; | ||
|
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| }; // namespace dftd |
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