Changes in src/Parser/MpqcParser_Parameters.hpp [cf1d82:e3c4c5]

File:

• src/Parser/MpqcParser_Parameters.hpp (modified) (4 diffs)

src/Parser/MpqcParser_Parameters.hpp

@@ -58 +58 @@
     integrationParam,//!< integrationParam, integration method to use in MBPT2 R12
     theoryParam,     //!< theoryParam, level of theory to use
+    jobtypeParam,    //!< jobtypeParam, job type to use
     unknownParam};   //!< unknownParam, designates an unknown parameter
 
@@ -69 +70 @@
     MBPT2_R12,  //!< Moeller Plesset Perturbation Theory second order with R12 integral
     unknownTheory //!< designates an unknown theory
+  };
+
+  /** Enumeration of all known jobtypes.
+   *
+   */
+  enum Jobtype {
+    Default,       //!< standard energy and force calculation
+    Optimization,       //!< additional optimization of geometry
+    unknownJob //!< designates an unknown job
   };
 
@@ -93 +103 @@
   const std::string &getParameterName(const enum Parameters param) const;
   const std::string &getTheoryName(const enum Theory theory) const;
+  const std::string &getJobtypeName(const enum Jobtype jobtype) const;
   const std::string &getIntegrationMethodName(const enum IntegrationMethod integration) const;
 
@@ -99 +110 @@
   //!> vector with all available theories in same order as enum Theory.
   std::vector<std::string> ValidTheories;
+
+  //!> vector with all available jobtypes in same order as enum Jobs.
+  std::vector<std::string> ValidJobtypes;
 
   //!> vector with all available integration methods in same order as enum IntegrationMethod.