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Submodule dev
updated
20 files
| +8 −0 | CHANGELOG.rst | |
| +11 −0 | README.rst | |
| +2 −2 | cmake/ImportCereal.cmake | |
| +3 −3 | cmake/ImportCore.cmake | |
| +3 −3 | cmake/ImportDatabase.cmake | |
| +44 −0 | cmake/ImportDftbplus.cmake | |
| +6 −5 | cmake/ImportGTest.cmake | |
| +2 −2 | cmake/ImportIRC.cmake | |
| +2 −2 | cmake/ImportLibint.cmake | |
| +3 −3 | cmake/ImportMolassembler.cmake | |
| +42 −0 | cmake/ImportPugiXML.cmake | |
| +3 −3 | cmake/ImportSparrow.cmake | |
| +41 −0 | cmake/ImportSundials.cmake | |
| +44 −0 | cmake/ImportSwoose.cmake | |
| +3 −3 | cmake/ImportUtilsOS.cmake | |
| +3 −3 | cmake/ImportXtb.cmake | |
| +2 −2 | cmake/ImportYamlCpp.cmake | |
| +8 −0 | cmake/Licenses.cmake | |
| +24 −0 | cmake/licenses/pugixml.txt | |
| +29 −0 | cmake/licenses/sundials.txt |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,144 @@ | ||
| /** | ||
| * @file | ||
| * @copyright This code is licensed under the 3-clause BSD license.\n | ||
| * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n | ||
| * See LICENSE.txt for details. | ||
| */ | ||
|
|
||
| #ifndef READUCT_INTEGRALSTASK_H | ||
| #define READUCT_INTEGRALSTASK_H | ||
|
|
||
| /* Readuct */ | ||
| #include "Tasks/Task.h" | ||
| /* Scine */ | ||
| #include <Core/Interfaces/Calculator.h> | ||
| #include <Utils/CalculatorBasics.h> | ||
| #include <Utils/Settings.h> | ||
| #include <Utils/UniversalSettings/SettingsNames.h> | ||
| /* External */ | ||
| #include "boost/exception/diagnostic_information.hpp" | ||
| #include <boost/filesystem.hpp> | ||
| /* std c++ */ | ||
| #include <iomanip> | ||
| #include <string> | ||
| #include <vector> | ||
|
|
||
| namespace Scine::Readuct { | ||
|
|
||
| /** | ||
| * @class IntegralTask IntegralTask.h | ||
| * @brief This tasks writes integrals, such as the one-electron integrals, to file. | ||
| */ | ||
| class IntegralTask : public Task { | ||
| public: | ||
| /** | ||
| * @brief Construct a new IntegralTask. | ||
| * @param input The input system names for the task. | ||
| * @param output The output system names for the task. | ||
| * @param logger The logger to/through which all text output will be handled. | ||
| */ | ||
| IntegralTask(std::vector<std::string> input, std::vector<std::string> output, std::shared_ptr<Core::Log> logger = nullptr) | ||
| : Task(std::move(input), std::move(output), std::move(logger)) { | ||
| } | ||
| /** | ||
| * @brief Getter for the task's name. | ||
| * @return The task's name. | ||
| */ | ||
| std::string name() const override { | ||
| return "Integral Calculation"; | ||
| } | ||
| /** | ||
| * @brief Run the task. | ||
| * @param systems The input systems. | ||
| * @param taskSettings The task settings. | ||
| * @param testRunOnly If true, the main part of the task is not executed. Only used for testing. | ||
| * @param observers Optional observers. This task does not support observers at the moment. | ||
| * @return Returns true if the task terminated successfully. False, otherwise. | ||
| */ | ||
| bool run(SystemsMap& systems, Utils::UniversalSettings::ValueCollection taskSettings, bool testRunOnly = false, | ||
| std::vector<std::function<void(const int&, const Utils::AtomCollection&, const Utils::Results&, const std::string&)>> | ||
| observers = {}) const final { | ||
| // Read and delete special settings | ||
| const bool stopOnError = stopOnErrorExtraction(taskSettings); | ||
| const bool requireHCore = taskSettings.extract("require_one_electron_integrals", true); | ||
| const bool silentCalculator = taskSettings.extract("silent_stdout_calculator", true); | ||
| if (!taskSettings.empty()) { | ||
| std::string keyListing = "\n"; | ||
| auto keys = taskSettings.getKeys(); | ||
| for (const auto& key : keys) { | ||
| keyListing += "'" + key + "'\n"; | ||
| } | ||
| throw std::logic_error("Specified one or more task settings that are not available for this task:" + keyListing); | ||
| } | ||
| if (observers.size() > 0) { | ||
| throw std::logic_error("IntegralTask does not feature algorithm accepting observers, yet one was given"); | ||
| } | ||
| if (testRunOnly) { | ||
| return true; // leave out rest in case of task chaining | ||
| } | ||
|
|
||
| // Note: _input is guaranteed not to be empty by Task constructor | ||
| auto calc = copyCalculator(systems, _input.front(), name()); | ||
| const auto previousResults = calc->results(); | ||
| Utils::CalculationRoutines::setLog(*calc, true, true, !silentCalculator); | ||
| // Check for available properties | ||
| const bool hCoreAvailable = calc->possibleProperties().containsSubSet(Utils::Property::OneElectronMatrix); | ||
|
|
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| if (requireHCore && !hCoreAvailable) { | ||
| throw std::logic_error( | ||
| "One-electron integrals required, but chosen calculator does not provide them.\n" | ||
| "If you do not need one-electron integrals, set 'require_one_electron_integrals' to 'false'" | ||
| " in the task settings"); | ||
| } | ||
| Utils::PropertyList requiredProperties; | ||
| if (requireHCore) { | ||
| requiredProperties.addProperty(Utils::Property::OneElectronMatrix); | ||
| } | ||
|
|
||
| try { | ||
| calc->setRequiredProperties(requiredProperties); | ||
| calc->calculate(name()); | ||
| if (!calc->results().get<Utils::Property::SuccessfulCalculation>()) { | ||
| throw std::runtime_error(name() + " was not successful"); | ||
| } | ||
| } | ||
| catch (...) { | ||
| if (stopOnError) { | ||
| throw; | ||
| } | ||
| _logger->error | ||
| << " " + name() + " was not successful with error:\n " + boost::current_exception_diagnostic_information() | ||
| << Core::Log::endl; | ||
| calc->results() = previousResults + calc->results(); | ||
| return false; | ||
| } | ||
|
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| if (requireHCore) { | ||
| const std::string& outputSystem = (!_output.empty() ? _output.front() : _input.front()); | ||
| const boost::filesystem::path dir(outputSystem); | ||
| boost::filesystem::create_directory(dir); | ||
| const boost::filesystem::path asciiFile(outputSystem + ".hcore.dat"); | ||
| const std::string outPath = (dir / asciiFile).string(); | ||
| _logger->output << "Writing core Hamiltonian integrals to file " << outPath << Core::Log::endl; | ||
| std::ofstream outFile(outPath, std::ofstream::out); | ||
| const auto hCoreMatrix = calc->results().template get<Utils::Property::OneElectronMatrix>(); | ||
| outFile << "AO core Hamiltonian integrals.\n"; | ||
| outFile << std::scientific << std::setprecision(12) << hCoreMatrix << "\n"; | ||
| outFile.close(); | ||
|
|
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| // Store result | ||
| if (!_output.empty()) { | ||
| systems[_output[0]] = calc; | ||
| } | ||
| else { | ||
| systems[_input[0]] = calc; | ||
| } | ||
| } | ||
|
|
||
| return true; | ||
| } | ||
| }; | ||
|
|
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| } // namespace Scine::Readuct | ||
|
|
||
| #endif // READUCT_INTEGRALSTASK_H |
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