Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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DFTB0Settings.h
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1 
8 #ifndef SPARROW_DFTB0SETTINGS_H
9 #define SPARROW_DFTB0SETTINGS_H
10 
11 #include <Utils/Settings.h>
12 #include <Utils/UniversalSettings/SettingPopulator.h>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
23 class DFTB0Settings : public Scine::Utils::Settings {
24  public:
25  DFTB0Settings() : Settings("DFTB0Settings") {
26  Utils::UniversalSettings::SettingPopulator::populateLcaoSettings(_fields);
27  Utils::UniversalSettings::SettingPopulator::populateSemiEmpiricalSettings(_fields, "3ob-3-1");
28 
29  // Method
30  Utils::UniversalSettings::StringDescriptor method("The method to be used.");
31  method.setDefaultValue("dftb0");
32  _fields.push_back(Utils::SettingsNames::method, method);
33 
34  resetToDefaults();
35  };
36 };
37 
38 } // namespace Sparrow
39 } // namespace Scine
40 
41 #endif // SPARROW_DFTB0SETTINGS_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::DFTB0Settings
The Settings specific to the DFTB0 method, a non SCF method. Please note that since DFTB0 is not an S...
Definition: DFTB0Settings.h:23