Merge pull request #4819 from camelto2/change_VariableSet_to_RealType

Convert VariableSet to RealType only

src/Optimize/OptimizeBase.h

@@ -42,7 +42,7 @@ class CostFunctionBase
 
   virtual int getNumParams() const = 0;
 
-  virtual Return_t& Params(int i) = 0;
+  virtual Return_rt& Params(int i) = 0;
 
   virtual Return_t Params(int i) const = 0;
 

src/QMCDrivers/WFOpt/QMCCostFunctionBase.cpp

@@ -251,7 +251,7 @@ void QMCCostFunctionBase::reportParametersH5()
   if (!myComm->rank())
   {
     int ci_size = 0;
-    std::vector<opt_variables_type::value_type> CIcoeff;
+    std::vector<opt_variables_type::real_type> CIcoeff;
     for (int i = 0; i < OptVariables.size(); i++)
     {
       std::array<char, 128> Coeff;
@@ -271,7 +271,7 @@ void QMCCostFunctionBase::reportParametersH5()
     if (ci_size > 0)
     {
       CI_Opt = true;
-      newh5 = RootName + ".opt.h5";
+      newh5  = RootName + ".opt.h5";
       *msg_stream << "  <Ci Coeffs saved in opt_coeffs=\"" << newh5 << "\">" << std::endl;
       hdf_archive hout;
       hout.create(newh5, H5F_ACC_TRUNC);

src/QMCDrivers/WFOpt/QMCCostFunctionBase.h

@@ -68,7 +68,7 @@ class QMCCostFunctionBase : public CostFunctionBase<QMCTraits::RealType>, public
     SUM_INDEX_SIZE
   };
 
-  using EffectiveWeight = QMCTraits::QTFull::RealType;
+  using EffectiveWeight  = QMCTraits::QTFull::RealType;
   using FullPrecRealType = QMCTraits::FullPrecRealType;
   ///Constructor.
   QMCCostFunctionBase(ParticleSet& w, TrialWaveFunction& psi, QMCHamiltonian& h, Communicate* comm);
@@ -85,7 +85,7 @@ class QMCCostFunctionBase : public CostFunctionBase<QMCTraits::RealType>, public
   ///Path and name of the HDF5 prefix where CI coeffs are saved
   std::string newh5;
   ///assign optimization parameter i
-  Return_t& Params(int i) override { return OptVariables[i]; }
+  Return_rt& Params(int i) override { return OptVariables[i]; }
   ///return optimization parameter i
   Return_t Params(int i) const override { return OptVariables[i]; }
   int getType(int i) const { return OptVariables.getType(i); }

src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimize.cpp

@@ -1054,7 +1054,7 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
             << std::endl;
 
   // for each set of shifts, solve the linear method equations for the parameter update direction
-  std::vector<std::vector<ValueType>> parameterDirections;
+  std::vector<std::vector<RealType>> parameterDirections;
 #ifdef HAVE_LMY_ENGINE
   // call the engine to perform update
   EngineObj->wfn_update_compute();
@@ -1070,7 +1070,7 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
     if (true)
     {
       for (int j = 0; j < N; j++)
-        parameterDirections.at(i).at(j) = EngineObj->wfn_update().at(i * N + j);
+        parameterDirections.at(i).at(j) = std::real(EngineObj->wfn_update().at(i * N + j));
     }
     else
       parameterDirections.at(i).at(0) = 1.0;
@@ -1080,7 +1080,7 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
   optTarget->setneedGrads(false);
 
   // prepare vectors to hold the initial and current parameters
-  std::vector<ValueType> currParams(numParams, 0.0);
+  std::vector<RealType> currParams(numParams, 0.0);
 
   // initialize the initial and current parameter vectors
   for (int i = 0; i < numParams; i++)
@@ -1168,8 +1168,8 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
   }
 
   // find the best shift and the corresponding update direction
-  const std::vector<ValueType>* bestDirection = 0;
-  int best_shift                              = -1;
+  const std::vector<RealType>* bestDirection = 0;
+  int best_shift                             = -1;
   for (int k = 0; k < costValues.size() && std::abs((initCost - initCost) / initCost) < max_relative_cost_change; k++)
     if (is_best_cost(k, costValues, shifts_i, initCost) && good_update.at(k))
     {
@@ -1440,7 +1440,7 @@ bool QMCFixedSampleLinearOptimize::descent_run()
 
   for (int i = 0; i < results.size(); i++)
   {
-    optTarget->Params(i) = results[i];
+    optTarget->Params(i) = std::real(results[i]);
   }
 
   //If descent is being run as part of a hybrid optimization, need to check if a vector of
@@ -1488,7 +1488,7 @@ bool QMCFixedSampleLinearOptimize::hybrid_run()
     app_log() << "Update descent engine parameter values after Blocked LM step" << std::endl;
     for (int i = 0; i < optTarget->getNumParams(); i++)
     {
-      ValueType val = optTarget->Params(i);
+      RealType val = optTarget->Params(i);
       descentEngineObj->setParamVal(i, val);
     }
   }

src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimizeBatched.cpp

@@ -1344,7 +1344,7 @@ bool QMCFixedSampleLinearOptimizeBatched::adaptive_three_shift_run()
             << std::endl;
 
   // for each set of shifts, solve the linear method equations for the parameter update direction
-  std::vector<std::vector<ValueType>> parameterDirections;
+  std::vector<std::vector<RealType>> parameterDirections;
 #ifdef HAVE_LMY_ENGINE
   // call the engine to perform update
   EngineObj->wfn_update_compute();
@@ -1360,7 +1360,7 @@ bool QMCFixedSampleLinearOptimizeBatched::adaptive_three_shift_run()
     if (true)
     {
       for (int j = 0; j < N; j++)
-        parameterDirections.at(i).at(j) = EngineObj->wfn_update().at(i * N + j);
+        parameterDirections.at(i).at(j) = std::real(EngineObj->wfn_update().at(i * N + j));
     }
     else
       parameterDirections.at(i).at(0) = 1.0;
@@ -1370,7 +1370,7 @@ bool QMCFixedSampleLinearOptimizeBatched::adaptive_three_shift_run()
   //There will be updates of 0 for parameters that were filtered out before derivative ratios were used by the engine.
   if (options_LMY_.filter_param)
   {
-    std::vector<std::vector<ValueType>> tmpParameterDirections;
+    std::vector<std::vector<RealType>> tmpParameterDirections;
     tmpParameterDirections.resize(shifts_i.size());
 
     for (int i = 0; i < shifts_i.size(); i++)
@@ -1400,7 +1400,7 @@ bool QMCFixedSampleLinearOptimizeBatched::adaptive_three_shift_run()
   optTarget->setneedGrads(false);
 
   // prepare vectors to hold the initial and current parameters
-  std::vector<ValueType> currParams(numParams, 0.0);
+  std::vector<RealType> currParams(numParams, 0.0);
 
   // initialize the initial and current parameter vectors
   for (int i = 0; i < numParams; i++)
@@ -1493,8 +1493,8 @@ bool QMCFixedSampleLinearOptimizeBatched::adaptive_three_shift_run()
   }
 
   // find the best shift and the corresponding update direction
-  const std::vector<ValueType>* bestDirection = 0;
-  int best_shift                              = -1;
+  const std::vector<RealType>* bestDirection = 0;
+  int best_shift                             = -1;
   for (int k = 0;
        k < costValues.size() && std::abs((initCost - initCost) / initCost) < options_LMY_.max_relative_cost_change; k++)
     if (is_best_cost(k, costValues, shifts_i, initCost) && good_update.at(k))
@@ -1778,7 +1778,7 @@ bool QMCFixedSampleLinearOptimizeBatched::descent_run()
 
   for (int i = 0; i < results.size(); i++)
   {
-    optTarget->Params(i) = results[i];
+    optTarget->Params(i) = std::real(results[i]);
   }
 
   //If descent is being run as part of a hybrid optimization, need to check if a vector of

src/QMCDrivers/tests/test_DescentEngine.cpp

@@ -44,8 +44,8 @@ TEST_CASE("DescentEngine RMSprop update", "[drivers][descent]")
   optimize::VariableSet myVars;
 
   //Two fake parameters are specified
-  optimize::VariableSet::value_type first_param(1.0);
-  optimize::VariableSet::value_type second_param(-2.0);
+  optimize::VariableSet::real_type first_param(1.0);
+  optimize::VariableSet::real_type second_param(-2.0);
 
   myVars.insert("first", first_param);
   myVars.insert("second", second_param);

src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp

@@ -561,10 +561,10 @@ std::unique_ptr<MultiSlaterDetTableMethod> SlaterDetBuilder::createMSDFast(
     Optimizable = CI_Optimizable = true;
     if (csf_data_ptr)
       for (int i = 1; i < csf_data_ptr->coeffs.size(); i++)
-        myVars.insert(CItags[i], csf_data_ptr->coeffs[i], true, optimize::LINEAR_P);
+        myVars.insert(CItags[i], std::real(csf_data_ptr->coeffs[i]), true, optimize::LINEAR_P);
     else
       for (int i = 1; i < C.size(); i++)
-        myVars.insert(CItags[i], C[i], true, optimize::LINEAR_P);
+        myVars.insert(CItags[i], std::real(C[i]), true, optimize::LINEAR_P);
   }
   else
   {

src/QMCWaveFunctions/VariableSet.cpp

@@ -54,7 +54,7 @@ void VariableSet::insertFrom(const VariableSet& input)
 
 void VariableSet::insertFromSum(const VariableSet& input_1, const VariableSet& input_2)
 {
-  value_type sum_val;
+  real_type sum_val;
   std::string vname;
 
   // Check that objects to be summed together have the same number of active
@@ -94,7 +94,7 @@ void VariableSet::insertFromSum(const VariableSet& input_1, const VariableSet& i
 
 void VariableSet::insertFromDiff(const VariableSet& input_1, const VariableSet& input_2)
 {
-  value_type diff_val;
+  real_type diff_val;
   std::string vname;
 
   // Check that objects to be subtracted have the same number of active
@@ -259,7 +259,7 @@ void VariableSet::writeToHDF(const std::string& filename, qmcplusplus::hdf_archi
 
   hout.push("name_value_lists");
 
-  std::vector<qmcplusplus::QMCTraits::ValueType> param_values;
+  std::vector<qmcplusplus::QMCTraits::RealType> param_values;
   std::vector<std::string> param_names;
   for (auto& pair_it : NameAndValue)
   {
@@ -292,7 +292,7 @@ void VariableSet::readFromHDF(const std::string& filename, qmcplusplus::hdf_arch
     throw std::runtime_error(err_msg.str());
   }
 
-  std::vector<qmcplusplus::QMCTraits::ValueType> param_values;
+  std::vector<qmcplusplus::QMCTraits::RealType> param_values;
   hin.read(param_values, "parameter_values");
 
   std::vector<std::string> param_names;

src/QMCWaveFunctions/VariableSet.h

@@ -48,10 +48,9 @@ enum
  */
 struct VariableSet
 {
-  using value_type = qmcplusplus::QMCTraits::ValueType;
-  using real_type  = qmcplusplus::QMCTraits::RealType;
+  using real_type = qmcplusplus::QMCTraits::RealType;
 
-  using pair_type       = std::pair<std::string, value_type>;
+  using pair_type       = std::pair<std::string, real_type>;
   using index_pair_type = std::pair<std::string, int>;
   using iterator        = std::vector<pair_type>::iterator;
   using const_iterator  = std::vector<pair_type>::const_iterator;
@@ -131,7 +130,7 @@ struct VariableSet
     return -1;
   }
 
-  inline void insert(const std::string& vname, value_type v, bool enable = true, int type = OTHER_P)
+  inline void insert(const std::string& vname, real_type v, bool enable = true, int type = OTHER_P)
   {
     iterator loc = find(vname);
     int ind_loc  = loc - NameAndValue.begin();
@@ -169,7 +168,7 @@ struct VariableSet
 
   /** equivalent to std::map<std::string,T>[string] operator
    */
-  inline value_type& operator[](const std::string& vname)
+  inline real_type& operator[](const std::string& vname)
   {
     iterator loc = find(vname);
     if (loc == NameAndValue.end())
@@ -192,12 +191,12 @@ struct VariableSet
   /** return the i-th value
    * @param i index
    */
-  inline value_type operator[](int i) const { return NameAndValue[i].second; }
+  inline real_type operator[](int i) const { return NameAndValue[i].second; }
 
   /** assign the i-th value
    * @param i index
    */
-  inline value_type& operator[](int i) { return NameAndValue[i].second; }
+  inline real_type& operator[](int i) { return NameAndValue[i].second; }
 
   /** get the i-th parameter's type
   * @param i index

src/QMCWaveFunctions/tests/test_variable_set.cpp

@@ -11,7 +11,6 @@
 
 
 #include "catch.hpp"
-#include "complex_approx.hpp"
 
 #include "VariableSet.h"
 #include "io/hdf/hdf_archive.h"
@@ -20,7 +19,6 @@
 #include <string>
 
 using std::string;
-using qmcplusplus::ValueApprox;
 
 namespace optimize
 {
@@ -37,7 +35,7 @@ TEST_CASE("VariableSet empty", "[optimize]")
 TEST_CASE("VariableSet one", "[optimize]")
 {
   VariableSet vs;
-  VariableSet::value_type first_val(1.123456789);
+  VariableSet::real_type first_val(1.123456789);
   vs.insert("first", first_val);
   std::vector<std::string> names{"first"};
   vs.activate(names.begin(), names.end(), true);
@@ -47,44 +45,31 @@ TEST_CASE("VariableSet one", "[optimize]")
   REQUIRE(vs.getIndex("first") == 0);
   REQUIRE(vs.name(0) == "first");
   double first_val_real = 1.123456789;
-  CHECK(std::real(vs[0] ) == Approx(first_val_real));
+  CHECK(vs[0] == Approx(first_val_real));
 
   std::ostringstream o;
   vs.print(o, 0, false);
   //std::cout << o.str() << std::endl;
-  #ifdef QMC_COMPLEX
-  REQUIRE(o.str() == "first  (1.123457e+00,0.000000e+00) 0 1  ON 0\n");
-  #else
   REQUIRE(o.str() == "first                 1.123457e+00 0 1  ON 0\n");
-  #endif
 
   std::ostringstream o2;
   vs.print(o2, 1, true);
   //std::cout << o2.str() << std::endl;
 
-  #ifdef QMC_COMPLEX
-  char formatted_output[] = "  Name                        Value Type Recompute Use Index\n"
-                            " ----- ---------------------------- ---- --------- --- -----\n"
-                            " first  (1.123457e+00,0.000000e+00)    0         1  ON     0\n";
-
-
-  REQUIRE(o2.str() == formatted_output);
-  #else
   char formatted_output[] = "  Name                        Value Type Recompute Use Index\n"
                             " ----- ---------------------------- ---- --------- --- -----\n"
                             " first                 1.123457e+00    0         1  ON     0\n";
 
 
   REQUIRE(o2.str() == formatted_output);
-  #endif
 }
 
 TEST_CASE("VariableSet output", "[optimize]")
 {
   VariableSet vs;
-  VariableSet::value_type first_val(11234.56789);
-  VariableSet::value_type second_val(0.000256789);
-  VariableSet::value_type third_val(-1.2);
+  VariableSet::real_type first_val(11234.56789);
+  VariableSet::real_type second_val(0.000256789);
+  VariableSet::real_type third_val(-1.2);
   vs.insert("s", first_val);
   vs.insert("second", second_val);
   vs.insert("really_long_name", third_val);
@@ -95,29 +80,21 @@ TEST_CASE("VariableSet output", "[optimize]")
   vs.print(o, 0, true);
   //std::cout << o.str() << std::endl;
 
-  #ifdef QMC_COMPLEX
-  char formatted_output[] = "            Name                        Value Type Recompute Use Index\n"
-                            "---------------- ---------------------------- ---- --------- --- -----\n"
-                            "               s  (1.123457e+04,0.000000e+00)    0         1  ON     0\n"
-                            "          second  (2.567890e-04,0.000000e+00)    0         1  ON     1\n"
-                            "really_long_name (-1.200000e+00,0.000000e+00)    0         1  ON     2\n";
-  #else
   char formatted_output[] = "            Name                        Value Type Recompute Use Index\n"
                             "---------------- ---------------------------- ---- --------- --- -----\n"
                             "               s                 1.123457e+04    0         1  ON     0\n"
                             "          second                 2.567890e-04    0         1  ON     1\n"
                             "really_long_name                -1.200000e+00    0         1  ON     2\n";
-  #endif
 
   REQUIRE(o.str() == formatted_output);
 }
 
 TEST_CASE("VariableSet HDF output and input", "[optimize]")
 {
   VariableSet vs;
-  VariableSet::value_type first_val(11234.56789);
-  VariableSet::value_type second_val(0.000256789);
-  VariableSet::value_type third_val(-1.2);
+  VariableSet::real_type first_val(11234.56789);
+  VariableSet::real_type second_val(0.000256789);
+  VariableSet::real_type third_val(-1.2);
   vs.insert("s", first_val);
   vs.insert("second", second_val);
   vs.insert("really_really_really_long_name", third_val);
@@ -129,8 +106,8 @@ TEST_CASE("VariableSet HDF output and input", "[optimize]")
   vs2.insert("second", 0.0);
   qmcplusplus::hdf_archive hin;
   vs2.readFromHDF("vp.h5", hin);
-  CHECK(vs2.find("s")->second == ValueApprox(first_val));
-  CHECK(vs2.find("second")->second == ValueApprox(second_val));
+  CHECK(vs2.find("s")->second == Approx(first_val));
+  CHECK(vs2.find("second")->second == Approx(second_val));
   // This value as in the file, but not in the VariableSet that loaded the file,
   // so the value does not get added.
   CHECK(vs2.find("really_really_really_long_name") == vs2.end());