Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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DFTB2Settings.h
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1 
8 #ifndef SPARROW_DFTB2SETTINGS_H
9 #define SPARROW_DFTB2SETTINGS_H
10 
11 #include <Utils/Settings.h>
12 #include <Utils/UniversalSettings/SettingPopulator.h>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
21 class DFTB2Settings : public Scine::Utils::Settings {
22  public:
23  DFTB2Settings() : Settings("DFTB2Settings") {
24  Utils::UniversalSettings::SettingPopulator::populateLcaoSettings(_fields);
25  Utils::UniversalSettings::SettingPopulator::populateScfSettings(_fields);
26  Utils::UniversalSettings::SettingPopulator::populateSemiEmpiricalSettings(_fields, "mio-1-1");
27 
28  // Method
29  Utils::UniversalSettings::StringDescriptor method("The method to be used.");
30  method.setDefaultValue("dftb2");
31  _fields.push_back(Utils::SettingsNames::method, method);
32 
33  resetToDefaults();
34  };
35 };
36 
37 } // namespace Sparrow
38 } // namespace Scine
39 
40 #endif // SPARROW_DFTB2SETTINGS_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::Sparrow::DFTB2Settings
The Settings specific to the DFTB2 (SCC-DFTB) method.
Definition: DFTB2Settings.h:21
Scine::Utils::UniversalSettings::SettingPopulator::populateScfSettings
static void populateScfSettings(SettingsCollection &settings)