Merge branch 'develop' into guard-orb-rot

src/Utilities/ProjectData.cpp

@@ -24,6 +24,8 @@
 
 namespace qmcplusplus
 {
+
+// PUBLIC
 //----------------------------------------------------------------------------
 // ProjectData
 //----------------------------------------------------------------------------
@@ -35,7 +37,12 @@ ProjectData::ProjectData(const std::string& atitle, ProjectData::DriverVersion d
       series_(0),
       cur_(NULL),
       max_cpu_secs_(360000),
-      driver_version_(driver_version)
+      driver_version_(driver_version),
+#ifdef QMC_COMPLEX
+      is_complex_(true)
+#else
+      is_complex_(false)
+#endif
 {
   my_comm_ = OHMMS::Controller;
   if (title_.empty())
@@ -234,6 +241,21 @@ bool ProjectData::put(xmlNodePtr cur)
   return true;
 }
 
+const std::string& ProjectData::getTitle() const noexcept { return title_; }
+
+const std::string& ProjectData::currentMainRoot() const noexcept { return project_main_; }
+
+const std::string& ProjectData::nextRoot() const noexcept { return next_root_; }
+
+int ProjectData::getSeriesIndex() const noexcept { return series_; }
+
+int ProjectData::getMaxCPUSeconds() const noexcept { return max_cpu_secs_; }
+
+ProjectData::DriverVersion ProjectData::getDriverVersion() const noexcept { return driver_version_; }
+
+bool ProjectData::isComplex() const noexcept { return is_complex_; }
+
+// PRIVATE
 ProjectData::DriverVersion ProjectData::lookupDriverVersion(const std::string& enum_value)
 {
   std::string enum_value_str(lowerCase(enum_value));

src/Utilities/ProjectData.h

@@ -72,32 +72,40 @@ public:
 
   void setCommunicator(Communicate* c);
 
-  /** returns the title of the project
+  /** 
+   * @brief returns the title of the project
    * <project id="det_qmc_short_sdbatch_vmcbatch_mwalkers" series="0">
    * translate to title_ = "det_qmc_short_sdbatch_vmcbatch_mwalkers"
    */
-  inline const std::string& getTitle() const { return title_; }
+  const std::string& getTitle() const noexcept;
 
-  /** returns the projectmain of the project, the series id is incremented at every QMC section
+  /** 
+   * @brief returns the projectmain of the project, the series id is incremented at every QMC section
    * <project id="det_qmc_short_sdbatch_vmcbatch_mwalkers" series="0">
    * translate to project_main_ = "det_qmc_short_sdbatch_vmcbatch_mwalkers.s000"
    */
-  inline const std::string& currentMainRoot() const { return project_main_; }
+  const std::string& currentMainRoot() const noexcept;
 
-  /** returns the nextroot of the project, the series id is incremented at every QMC section
+  /** 
+   * @brief returns the nextroot of the project, the series id is incremented at every QMC section
    * <project id="det_qmc_short_sdbatch_vmcbatch_mwalkers" series="0">
    * translate to project_main_ = "det_qmc_short_sdbatch_vmcbatch_mwalkers.s001"
    */
-  inline const std::string& nextRoot() const { return next_root_; }
+  const std::string& nextRoot() const noexcept;
 
-  /** return the root of the previous sequence
+  /** 
+   * @brief return the root of the previous sequence
    * @param oldroot is composed by the title_ and series_
    */
   bool previousRoot(std::string& oldroot) const;
 
-  int getSeriesIndex() const { return series_; }
+  int getSeriesIndex() const noexcept;
-  int getMaxCPUSeconds() const { return max_cpu_secs_; }
+
-  DriverVersion getDriverVersion() const { return driver_version_; }
+  int getMaxCPUSeconds() const noexcept;
+
+  DriverVersion getDriverVersion() const noexcept;
+
+  bool isComplex() const noexcept;
 
 private:
   static DriverVersion lookupDriverVersion(const std::string& enum_value);
@@ -134,6 +142,9 @@ private:
 
   // The driver version of the project
   DriverVersion driver_version_;
+
+  // tracks if complex wavefunction is used, true: complex, false: real
+  bool is_complex_;
 };
 } // namespace qmcplusplus
 

src/Utilities/tests/test_project_data.cpp

@@ -136,5 +136,14 @@ TEST_CASE("ProjectData::TestDriverVersion", "[ohmmsapp]")
   // host and date nodes get added for output to the .cont.xml file
 }
 
+TEST_CASE("ProjectData::TestIsComplex", "[ohmmsapp]")
+{
+  ProjectData proj;
+#ifdef QMC_COMPLEX
+  REQUIRE(proj.isComplex());
+#else
+  REQUIRE(!proj.isComplex());
+#endif
+}
 
 } // namespace qmcplusplus