Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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MNDOSettings.h
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1 
8 #ifndef SPARROW_MNDOCALCULATORSETTINGS_H
9 #define SPARROW_MNDOCALCULATORSETTINGS_H
10 
11 #include <Utils/Settings.h>
12 #include <Utils/UniversalSettings/SettingPopulator.h>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
21 class MNDOSettings : public Scine::Utils::Settings {
22  public:
23  MNDOSettings() : Settings("MNDOSettings") {
24  Utils::UniversalSettings::SettingPopulator::populateLcaoSettings(_fields);
25  Utils::UniversalSettings::SettingPopulator::populateScfSettings(_fields);
26  Utils::UniversalSettings::SettingPopulator::populateSemiEmpiricalSettings(_fields, "");
27 
28  Utils::UniversalSettings::BoolDescriptor useNDDODipoleApprox("Sets use of NDDO dipole approximation.");
29  useNDDODipoleApprox.setDefaultValue(true);
30  _fields.push_back(Utils::SettingsNames::NDDODipoleApproximation, std::move(useNDDODipoleApprox));
31 
32  // Method
33  Utils::UniversalSettings::StringDescriptor method("The method to be used.");
34  method.setDefaultValue("mndo");
35  _fields.push_back(Utils::SettingsNames::method, method);
36 
37  resetToDefaults();
38  }
39 };
40 
41 } // namespace Sparrow
42 } // namespace Scine
43 
44 #endif // SPARROW_MNDOCALCULATORSETTINGS_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::MNDOSettings
Definition: MNDOSettings.h:21
Scine::Utils::UniversalSettings::SettingPopulator::populateScfSettings
static void populateScfSettings(SettingsCollection &settings)