Merge pull request #173 from PDoakORNL/clang-format-proposed

Clang format proposed

src/.clang-format

@@ -0,0 +1,114 @@
+---
+Language:        Cpp
+AccessModifierOffset: -2
+AlignAfterOpenBracket: Align
+AlignConsecutiveAssignments: true
+AlignConsecutiveDeclarations: false
+AlignEscapedNewlines: Left
+AlignOperands: false
+AlignTrailingComments: true
+AllowAllParametersOfDeclarationOnNextLine: false
+AllowShortBlocksOnASingleLine: true
+AllowShortCaseLabelsOnASingleLine: false
+AllowShortFunctionsOnASingleLine: All
+AllowShortIfStatementsOnASingleLine: false
+AllowShortLoopsOnASingleLine: false
+AlwaysBreakAfterDefinitionReturnType: None
+AlwaysBreakAfterReturnType: None
+AlwaysBreakBeforeMultilineStrings: false
+AlwaysBreakTemplateDeclarations: true
+BinPackArguments: false
+BinPackParameters: false
+BreakBeforeBraces: Custom
+BraceWrapping:
+  AfterClass:      true
+  AfterControlStatement: true
+  AfterEnum:       true
+  AfterFunction:   true
+  AfterNamespace:  true
+  AfterObjCDeclaration: true
+  AfterStruct:     true
+  AfterUnion:      true
+  AfterExternBlock: true
+  BeforeCatch:     true
+  BeforeElse:      true
+  IndentBraces:    false
+  SplitEmptyFunction: false
+  SplitEmptyRecord: false
+  SplitEmptyNamespace: false
+BreakBeforeBinaryOperators: None
+BreakBeforeInheritanceComma: false
+BreakBeforeTernaryOperators: true
+BreakConstructorInitializersBeforeComma: false
+BreakConstructorInitializers: BeforeColon
+BreakAfterJavaFieldAnnotations: false
+BreakStringLiterals: true
+ColumnLimit:     100
+CommentPragmas:  '^ IWYU pragma:'
+CompactNamespaces: false
+ConstructorInitializerAllOnOneLineOrOnePerLine: true
+ConstructorInitializerIndentWidth: 4
+ContinuationIndentWidth: 4
+Cpp11BracedListStyle: true
+DerivePointerAlignment: false
+DisableFormat:   false
+ExperimentalAutoDetectBinPacking: false
+FixNamespaceComments: true
+ForEachMacros:
+  - foreach
+  - Q_FOREACH
+  - BOOST_FOREACH
+IncludeBlocks:   Preserve
+IncludeCategories:
+  - Regex:           '^"(llvm|llvm-c|clang|clang-c)/'
+    Priority:        2
+  - Regex:           '^(<|"(gtest|gmock|isl|json)/)'
+    Priority:        3
+  - Regex:           '.*'
+    Priority:        1
+IncludeIsMainRegex: '(Test)?$'
+IndentCaseLabels: false
+# @future IndentPPDirectives: BeforeHash
+IndentWidth:     2
+IndentWrappedFunctionNames: true
+JavaScriptQuotes: Leave
+JavaScriptWrapImports: true
+KeepEmptyLinesAtTheStartOfBlocks: false
+MacroBlockBegin: ''
+MacroBlockEnd:   ''
+MaxEmptyLinesToKeep: 2
+NamespaceIndentation: None
+ObjCBlockIndentWidth: 2
+ObjCSpaceAfterProperty: false
+ObjCSpaceBeforeProtocolList: true
+PenaltyBreakAssignment: 10
+PenaltyBreakBeforeFirstCallParameter: 100000
+PenaltyBreakComment: 20
+PenaltyBreakFirstLessLess: 120
+PenaltyBreakString: 1000
+PenaltyExcessCharacter: 9
+PenaltyReturnTypeOnItsOwnLine: 8
+PointerAlignment: Left
+ReflowComments:  false
+SortIncludes:    false
+SortUsingDeclarations: false
+SpaceAfterCStyleCast: false
+SpaceAfterTemplateKeyword: false
+SpaceBeforeAssignmentOperators: true
+SpaceBeforeParens: ControlStatements
+SpaceInEmptyParentheses: false
+SpacesBeforeTrailingComments: 1
+SpacesInAngles:  false
+SpacesInContainerLiterals: true
+SpaceBeforeCtorInitializerColon: true
+SpaceBeforeInheritanceColon: true
+SpaceBeforeRangeBasedForLoopColon: true
+SpaceInEmptyParentheses: false
+SpacesInCStyleCastParentheses: false
+SpacesInParentheses: false
+SpacesInSquareBrackets: false
+Standard:        Cpp11
+TabWidth:        8
+UseTab:          Never
+...
+

src/Drivers/Mover.hpp

@@ -33,8 +33,7 @@
 
 namespace qmcplusplus
 {
-
-  /**
+/**
    * @brief Container class includes all the classes required to operate walker moves
    *
    * Movers are distinct from walkers. Walkers are lightweight in memory, while
@@ -44,67 +43,70 @@ namespace qmcplusplus
    *
    * This class is used only by QMC drivers.
    */
-  struct Mover
-  {
-    using RealType = QMCTraits::RealType;
-
-    /// random number generator
-    RandomGenerator<RealType> rng;
-    /// electrons
-    ParticleSet               els;
-    /// single particle orbitals
-    SPOSet                    *spo;
-    /// wavefunction container
-    WaveFunction              wavefunction;
-    /// non-local pseudo-potentials
-    NonLocalPP<RealType>      nlpp;
-
-    /// constructor
-    Mover(const uint32_t myPrime,
-          const ParticleSet &ions)
-      : spo(nullptr), rng(myPrime), nlpp(rng)
-    {
-      build_els(els, ions, rng);
-    }
-
-    /// destructor
-    ~Mover() { if (spo!=nullptr) delete spo; }
+struct Mover
+{
+  using RealType = QMCTraits::RealType;
 
-  };
+  /// random number generator
+  RandomGenerator<RealType> rng;
+  /// electrons
+  ParticleSet els;
+  /// single particle orbitals
+  SPOSet* spo;
+  /// wavefunction container
+  WaveFunction wavefunction;
+  /// non-local pseudo-potentials
+  NonLocalPP<RealType> nlpp;
 
-  template <class T, typename TBOOL>
-  const std::vector<T *> filtered_list(const std::vector<T *> &input_list, const std::vector<TBOOL> &chosen)
+  /// constructor
+  Mover(const uint32_t myPrime, const ParticleSet& ions) : spo(nullptr), rng(myPrime), nlpp(rng)
   {
-    std::vector<T *> final_list;
-    for(int iw=0; iw<input_list.size(); iw++)
-      if(chosen[iw]) final_list.push_back(input_list[iw]);
-    return final_list;
+    build_els(els, ions, rng);
   }
 
-  const std::vector<ParticleSet *> extract_els_list(const std::vector<Mover *> &mover_list)
+  /// destructor
+  ~Mover()
   {
-    std::vector<ParticleSet *> els_list;
-    for(auto it=mover_list.begin(); it!=mover_list.end(); it++)
-      els_list.push_back(&(*it)->els);
-    return els_list;
+    if (spo != nullptr)
+      delete spo;
   }
+};
 
-  const std::vector<SPOSet *> extract_spo_list(const std::vector<Mover *> &mover_list)
-  {
-    std::vector<SPOSet *> spo_list;
-    for(auto it=mover_list.begin(); it!=mover_list.end(); it++)
-      spo_list.push_back((*it)->spo);
-    return spo_list;
-  }
+template<class T, typename TBOOL>
+const std::vector<T*>
+    filtered_list(const std::vector<T*>& input_list, const std::vector<TBOOL>& chosen)
+{
+  std::vector<T*> final_list;
+  for (int iw = 0; iw < input_list.size(); iw++)
+    if (chosen[iw])
+      final_list.push_back(input_list[iw]);
+  return final_list;
+}
 
-  const std::vector<WaveFunction *> extract_wf_list(const std::vector<Mover *> &mover_list)
-  {
-    std::vector<WaveFunction *> wf_list;
-    for(auto it=mover_list.begin(); it!=mover_list.end(); it++)
-      wf_list.push_back(&(*it)->wavefunction);
-    return wf_list;
-  }
+const std::vector<ParticleSet*> extract_els_list(const std::vector<Mover*>& mover_list)
+{
+  std::vector<ParticleSet*> els_list;
+  for (auto it = mover_list.begin(); it != mover_list.end(); it++)
+    els_list.push_back(&(*it)->els);
+  return els_list;
+}
 
+const std::vector<SPOSet*> extract_spo_list(const std::vector<Mover*>& mover_list)
+{
+  std::vector<SPOSet*> spo_list;
+  for (auto it = mover_list.begin(); it != mover_list.end(); it++)
+    spo_list.push_back((*it)->spo);
+  return spo_list;
 }
 
+const std::vector<WaveFunction*> extract_wf_list(const std::vector<Mover*>& mover_list)
+{
+  std::vector<WaveFunction*> wf_list;
+  for (auto it = mover_list.begin(); it != mover_list.end(); it++)
+    wf_list.push_back(&(*it)->wavefunction);
+  return wf_list;
+}
+
+} // namespace qmcplusplus
+
 #endif

src/Drivers/check_determinant.cpp

@@ -36,7 +36,7 @@ using namespace qmcplusplus;
 
 void print_help()
 {
-  //clang-format off
+  // clang-format off
   cout << "usage:" << '\n';
   cout << "  check_determinant [-hvV] [-g \"n0 n1 n2\"] [-n steps]"     << '\n';
   cout << "             [-N substeps] [-s seed]"                        << '\n';
@@ -48,14 +48,12 @@ void print_help()
   cout << "  -s  set the random seed.           default: 11"            << '\n';
   cout << "  -v  verbose output"                                        << '\n';
   cout << "  -V  print version information and exit"                    << '\n';
-  //clang-format on
+  // clang-format on
 
   exit(1); // print help and exit
 }
-int main(int argc, char **argv)
+int main(int argc, char** argv)
 {
-
-
   // clang-format off
   typedef QMCTraits::RealType           RealType;
   typedef ParticleSet::ParticlePos_t    ParticlePos_t;
@@ -75,7 +73,7 @@ int main(int argc, char **argv)
   bool verbose = false;
 
   int opt;
-  while(optind < argc)
+  while (optind < argc)
   {
     if ((opt = getopt(argc, argv, "hvVg:n:N:r:s:")) != -1)
     {
@@ -84,7 +82,9 @@ int main(int argc, char **argv)
       case 'g': // tiling1 tiling2 tiling3
         sscanf(optarg, "%d %d %d", &na, &nb, &nc);
         break;
-      case 'h': print_help(); break;
+      case 'h':
+        print_help();
+        break;
       case 'n':
         nsteps = atoi(optarg);
         break;
@@ -94,7 +94,9 @@ int main(int argc, char **argv)
       case 's':
         iseed = atoi(optarg);
         break;
-      case 'v': verbose = true; break;
+      case 'v':
+        verbose = true;
+        break;
       case 'V':
         print_version(true);
         return 1;
@@ -126,7 +128,7 @@ int main(int argc, char **argv)
 
   double accumulated_error = 0.0;
 
-#pragma omp parallel reduction(+:accumulated_error)
+  #pragma omp parallel reduction(+ : accumulated_error)
   {
     int ip = omp_get_thread_num();
 
@@ -178,7 +180,8 @@ int main(int argc, char **argv)
           PosType dr   = sqrttau * delta[iel];
           bool isValid = els.makeMoveAndCheck(iel, dr);
 
-          if (!isValid) continue;
+          if (!isValid)
+            continue;
 
           // Compute gradient at the trial position
 
@@ -213,13 +216,12 @@ int main(int argc, char **argv)
 
   constexpr double small_err = std::numeric_limits<double>::epsilon() * 6e8;
 
-  cout << "total accumulated error of " << accumulated_error << " for " << np
-       << " procs" << '\n';
+  cout << "total accumulated error of " << accumulated_error << " for " << np << " procs" << '\n';
 
   if (accumulated_error / np > small_err)
   {
-    cout << "Checking failed with accumulated error: " << accumulated_error / np
-         << " > " << small_err << '\n';
+    cout << "Checking failed with accumulated error: " << accumulated_error / np << " > "
+         << small_err << '\n';
     return 1;
   }
   else