Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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CISSettings.h
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1 
8 #ifndef SPARROW_CISSETTINGS_H
9 #define SPARROW_CISSETTINGS_H
10 
12 
13 namespace Scine {
14 namespace Sparrow {
16  public:
18  // TODO: set default path to parameter file !!!!
19  Utils::UniversalSettings::FileDescriptor excitedStatesParamFile("Sets path to excited states parameter files");
20  excitedStatesParamFile.setDefaultValue("");
21 
23  "Set the distance threshold after which no interaction is calculated (in Angstrom).");
24  distanceThreshold.setMinimum(0.0);
25  distanceThreshold.setDefaultValue(std::numeric_limits<double>::max());
26 
27  _fields.push_back(Utils::SettingsNames::excitedStatesParamFile, std::move(excitedStatesParamFile));
28  _fields.push_back("distance_threshold", std::move(distanceThreshold));
29  resetToDefaults();
30  }
31 };
32 } // namespace Sparrow
33 } // namespace Scine
34 
35 #endif // SPARROW_CISSETTINGS_H
Generic settings for linear response methods, i.e. CIS and TD-DFTB.
Definition: LinearResponseSettings.h:25
Definition: CISSettings.h:15