Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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DFTB3Settings.h
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1 
8 #ifndef SPARROW_DFTB3SETTINGS_H
9 #define SPARROW_DFTB3SETTINGS_H
10 
11 #include <Utils/Settings.h>
12 #include <Utils/UniversalSettings/SettingPopulator.h>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
21 class DFTB3Settings : public Scine::Utils::Settings {
22  public:
23  DFTB3Settings() : Settings("DFTB3Settings") {
24  Utils::UniversalSettings::SettingPopulator::populateLcaoSettings(_fields);
25  Utils::UniversalSettings::SettingPopulator::populateScfSettings(_fields);
26  Utils::UniversalSettings::SettingPopulator::populateSemiEmpiricalSettings(_fields, "3ob-3-1");
27 
28  // Method
29  Utils::UniversalSettings::StringDescriptor method("The method to be used.");
30  method.setDefaultValue("dftb3");
31  _fields.push_back(Utils::SettingsNames::method, method);
32 
33  resetToDefaults();
34  }
35 };
36 
37 } // namespace Sparrow
38 } // namespace Scine
39 
40 #endif // SPARROW_DFTB3CALCULATORSETTINGS_H
Scine::Utils::UniversalSettings::SettingPopulator::populateLcaoSettings
static void populateLcaoSettings(SettingsCollection &settings)
Scine::Utils::UniversalSettings::SettingPopulator::populateSemiEmpiricalSettings
static void populateSemiEmpiricalSettings(SettingsCollection &settings, std::string defaultParameterFile="parameter.json")
Scine::Utils::UniversalSettings::SettingPopulator::populateScfSettings
static void populateScfSettings(SettingsCollection &settings)
Scine::Sparrow::DFTB3Settings
The Settings specific to the DFTB3 method.
Definition: DFTB3Settings.h:21