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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,90 @@ | ||
| /* | ||
| * MRChem, a numerical real-space code for molecular electronic structure | ||
| * calculations within the self-consistent field (SCF) approximations of quantum | ||
| * chemistry (Hartree-Fock and Density Functional Theory). | ||
| * Copyright (C) 2022 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. | ||
| * | ||
| * This file is part of MRChem. | ||
| * | ||
| * MRChem 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. | ||
| * | ||
| * MRChem 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 MRChem. If not, see <https://www.gnu.org/licenses/>. | ||
| * | ||
| * For information on the complete list of contributors to MRChem, see: | ||
| * <https://mrchem.readthedocs.io/> | ||
| */ | ||
|
|
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| #pragma once | ||
|
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| #include <nlohmann/json.hpp> | ||
|
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| #include "mrchem.h" | ||
| #include "utils/print_utils.h" | ||
|
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| /** @class ExcitationEnergies | ||
| * | ||
| * @brief Simple POD container to hold the Excitation energies | ||
| * | ||
| */ | ||
|
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| namespace mrchem { | ||
|
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| // clang-format off | ||
| class ExcitationEnergies final { | ||
| public: | ||
| std::vector<double> &getOmega() { return this->omega; } | ||
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| const std::vector<double> &getOmega() const { return this->omega; } | ||
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| void print(const std::string &id) const { | ||
| auto pprec = 2 * mrcpp::Printer::getPrecision(); | ||
| auto w0 = mrcpp::Printer::getWidth() - 1; | ||
| auto w1 = 5; | ||
| auto w2 = 2 * w0 / 9; | ||
| auto w3 = w0 - 3 * w1 - 3 * w2; | ||
|
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| std::stringstream o_head; | ||
| o_head << std::setw(w1) << "r"; | ||
| o_head << std::string(w1 + w1 + w3 - 1, ' ') << ':'; | ||
| o_head << std::setw(3 * w2) << "Omega"; | ||
|
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| // could use this to print both the starting guess and final | ||
| // converged frequencies, could help to check the quality of the guess | ||
| mrcpp::print::header(0, "Excitation Energies (" + id + ")"); | ||
| println(0, o_head.str()); | ||
| mrcpp::print::separator(0, '-'); | ||
|
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| for (int i = 0; i < this->omega.size(); i++) { | ||
| std::stringstream o_txt; | ||
| o_txt << std::setw(w1 - 1) << i+1; | ||
| print_utils::scalar(0, o_txt.str(), this->omega[i], "(au)", pprec); | ||
| } | ||
| mrcpp::print::separator(0, '=', 2); | ||
| } | ||
|
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| nlohmann::json json() const { | ||
| const std::vector<double> &ome = getOmega(); | ||
| nlohmann::json json_out; | ||
| for (auto i = 0; i < ome.size(); i++) { | ||
| std::stringstream state_key; | ||
| state_key << "state-" << i+1; | ||
| json_out[state_key.str()] = ome[i]; | ||
| } | ||
| return json_out; | ||
| } | ||
|
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| private: | ||
| std::vector<double> omega; | ||
| }; | ||
| // clang-format on | ||
|
|
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| } // namespace mrchem |
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