Merge pull request #3488 from PDoakORNL/OneBodyDensityMatrixInput_1

Adding OneBodyDensityMatricesInput and tests

src/Estimators/CMakeLists.txt

@@ -24,7 +24,7 @@ set(QMCEST_SRC
     OperatorEstBase.cpp
     SpinDensityNew.cpp
     MomentumDistribution.cpp
-    )
+    OneBodyDensityMatricesInput.cpp)
 
 ####################################
 # create libqmcestimators

src/Estimators/InputSection.cpp

@@ -63,7 +63,6 @@ void InputSection::readXML(xmlNodePtr cur)
 
   // check input validity
   check_valid();
-
   //report();
 }
 
@@ -79,7 +78,6 @@ void InputSection::init(const std::unordered_map<std::string, std::any>& init_va
 
   // check input validity
   check_valid();
-
   //report();
 }
 
@@ -91,7 +89,6 @@ void InputSection::set_defaults()
       set_from_value(name, default_value);
 }
 
-
 void InputSection::set_from_stream(const std::string& name, std::istringstream& svalue)
 {
   if (is_string(name))
@@ -158,7 +155,8 @@ void InputSection::check_valid()
             << " has not been assigned\n";
       throw UniformCommunicateError(error.str());
     }
-}
+  this->checkParticularValidity();
+};
 
 
 void InputSection::report() const

src/Estimators/InputSection.h

@@ -61,7 +61,7 @@ public:
   // Enable read-only access to variable values.
   //   Needs updating to allow copy-less return.
   template<typename T>
-  T get(const std::string& name) const
+  const T get(const std::string& name) const
   {
     return std::any_cast<T>(values.at(name));
   }
@@ -74,6 +74,13 @@ public:
   // Initialize from unordered_map/initializer list
   void init(const std::unordered_map<std::string, std::any>& init_values);
 
+protected:
+  /** Do validation for a particular subtype of InputSection
+   *  Called by check_valid.
+   *  Default implementation is noop
+   */
+  virtual void checkParticularValidity() {}
+  
 private:
   // Query functions
   bool is_attribute(const std::string& name) const { return attributes.find(name) != attributes.end(); }

src/Estimators/OneBodyDensityMatricesInput.cpp

@@ -0,0 +1,42 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
+//
+// Some code refactored from: DensityMatrices1b.cpp
+//////////////////////////////////////////////////////////////////////////////////////
+
+#include "string_utils.h"
+#include "OneBodyDensityMatricesInput.h"
+
+namespace qmcplusplus
+{
+
+OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(){};
+OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(xmlNodePtr cur)
+{
+  // This results in checkParticularValidity being called on OneBodyDensityMatrixInputSection
+  input_section_.readXML(cur);
+}
+
+void OneBodyDensityMatricesInput::OneBodyDensityMatrixInputSection::checkParticularValidity()
+{
+  if (has("scale"))
+  {
+    Real scale = get<Real>("scale");
+    std::cout << "SCALE is :" << scale << '\n';
+    if (scale > 1.0 + 1e-10)
+      throw UniformCommunicateError("OneBodyDensityMatrices input: scale must be less than one");
+    else if (scale < 0.0 - 1e-10)
+      throw UniformCommunicateError("OneBodyDensityMatrices input: scale must be greater than zero");
+  }
+  std::string basis_str = get<std::string>("basis");
+  auto basis_set_names  = split(basis_str);
+  if (basis_set_names.size() == 0 || basis_set_names[0].size() == 0)
+    throw UniformCommunicateError("OneBodyDensityMatrices input: basis must have at least one sposet");
+}
+
+} // namespace qmcplusplus

src/Estimators/OneBodyDensityMatricesInput.h

@@ -0,0 +1,120 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
+//
+// Some code refactored from: DensityMatrices1b.h
+//////////////////////////////////////////////////////////////////////////////////////
+
+#ifndef QMCPLUSPLUS_ONE_BODY_DENSITY_MATRICES_INPUT_H
+#define QMCPLUSPLUS_ONE_BODY_DENSITY_MATRICES_INPUT_H
+
+#include "Configuration.h"
+#include "InputSection.h"
+
+namespace qmcplusplus
+{
+/** Native representation for DensityMatrices1B Estimator's inputs
+ */
+class OneBodyDensityMatricesInput
+{
+public:
+  enum class Integrators
+  {
+    UNIFORM_GRID,
+    UNIFORM,
+    DENSITY,
+    NO_INTEGRATOR
+  };
+
+  enum class Evaluators
+  {
+    LOOP,
+    MATRIX,
+    NO_EVALUATOR
+  };
+
+  enum class Samplings
+  {
+    VOLUME_BASED,
+    METROPOLIS,
+    NO_SAMPLING
+  };
+
+  class OneBodyDensityMatrixInputSection : public InputSection
+  {
+  public:
+    /** parse time definition of input parameters */
+    OneBodyDensityMatrixInputSection()
+    {
+      section_name = "OneBodyDensityMatrix";
+      attributes   = {"name", "type"};
+      parameters   = {"basis",      "energy_matrix", "integrator",        "evaluator",        "scale",
+                    "center",     "points",        "samples",           "warmup",           "timestep",
+                    "use_drift",  "check_overlap", "check_derivatives", "acceptance_ratio", "rstats",
+                    "normalized", "volumed_normed"};
+      bools        = {"energy_matrix", "use_drift",         "normalized", "volume_normed",
+               "check_overlap", "check_derivatives", "rstats",     "acceptance_ratio"};
+      strings      = {"name", "type", "basis", "integrator", "evaluator"};
+      integers     = {"points", "samples"};
+      reals        = {"scale", "timestep"};
+      required     = {"name", "basis"};
+      // I'd much rather see the default defined in simple native c++ as below
+    }
+
+    /** do parse time checks of input */
+    void checkParticularValidity() override;
+  };
+
+  using Position = QMCTraits::PosType;
+  using Real     = QMCTraits::FullPrecRealType;
+
+  OneBodyDensityMatricesInput();
+  OneBodyDensityMatricesInput(xmlNodePtr cur);
+
+private:
+  OneBodyDensityMatrixInputSection input_section_;
+
+  bool energy_matrix_     = false;
+  bool use_drift_         = false;
+  bool normalized_        = true;
+  bool volume_normalized_ = true;
+  bool check_overlap_     = false;
+  bool check_derivatives_ = false;
+  bool rstats_            = false;
+  bool acceptance_ratio_  = false;
+  Integrators integrator_ = Integrators::UNIFORM_GRID;
+  Samplings sampling_     = Samplings::VOLUME_BASED;
+  Evaluators evaluator_   = Evaluators::LOOP;
+  Real scale_             = 1.0;
+  Position center_        = 0.0;
+  Real timestep_          = 0.5;
+  int points_             = 10;
+  int samples_            = 10;
+  int warmup_samples_     = 30;
+public:
+  bool get_energy_matrix() const { return energy_matrix_; }
+  bool get_use_drift() const { return use_drift_; }
+  bool get_normalized() const { return normalized_; }
+  bool get_volume_normalized() const { return volume_normalized_; }
+  bool get_check_overlap() const { return check_overlap_; }
+  bool get_check_derivatives() const { return check_derivatives_; }
+  bool get_rstats() const { return rstats_; }
+  bool get_acceptance_ratio() const { return acceptance_ratio_; }
+  Integrators get_integrator() const { return integrator_; }
+  Samplings get_sampling() const { return sampling_; }
+  Evaluators get_evaluator() const { return evaluator_; }
+  Real get_scale() const { return scale_; }
+  Position get_center() const { return center_; }
+  Real get_timestep() const { return timestep_; }
+  int get_points() const { return points_; }
+  int get_samples() const { return samples_; }
+  int get_warmup_samples() const { return warmup_samples_; }
+};
+
+} // namespace qmcplusplus
+
+#endif

src/Estimators/tests/CMakeLists.txt

@@ -23,10 +23,11 @@ set(SRCS
     test_manager.cpp
     test_EstimatorManagerNew.cpp
     test_trace_manager.cpp
-    SpinDensityTesting.cpp
+    EstimatorTesting.cpp
     test_SpinDensityInput.cpp
     test_SpinDensityNew.cpp
     test_InputSection.cpp
+    test_OneBodyDensityMatricesInput.cpp
     )
 
 add_executable(${UTEST_EXE} ${SRCS})

src/Estimators/tests/EstimatorTesting.cpp

@@ -2,14 +2,14 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2020 QMCPACK developers.
+// Copyright (c) 2021 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
 // File created by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //////////////////////////////////////////////////////////////////////////////////////
 
-#include "SpinDensityTesting.h"
+#include "EstimatorTesting.h"
 
 namespace qmcplusplus
 {

src/Estimators/tests/EstimatorTesting.h

@@ -2,15 +2,15 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2020 QMCPACK developers.
+// Copyright (c) 2021 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
 // File created by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //////////////////////////////////////////////////////////////////////////////////////
 
-#ifndef QMCPLUSPLUS_SPINDENSITYTESTING_H
-#define QMCPLUSPLUS_SPINDENSITYTESTING_H
+#ifndef QMCPLUSPLUS_ESTIMATOR_TESTING_H
+#define QMCPLUSPLUS_ESTIMATOR_TESTING_H
 
 #include "ParticleSet.h"
 

src/Estimators/tests/InvalidOneBodyDensityMatricesInput.h

@@ -0,0 +1,53 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//
+// File created by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//////////////////////////////////////////////////////////////////////////////////////
+
+#ifndef QMCPLUSPLUS_INVALID_OBDM_INPUT_H
+#define QMCPLUSPLUS_INVALID_OBDM_INPUT_H
+
+#include <array>
+
+namespace qmcplusplus
+{
+namespace testing
+{
+// clang-format: off
+constexpr std::array<const char*, 2> invalid_one_body_density_matrices_input_sections{
+    R"(
+<estimator type="dm1b" name="DensityMatrices">
+  <parameter name="basis"        >  spo_u spo_uv  </parameter>
+  <parameter name="evaluator"    >  matrix        </parameter>
+  <parameter name="integrator"   >  path          </parameter>
+  <parameter name="scale"        > -0.2           </parameter>
+  <parameter name="samples"      >  64            </parameter>
+  <parameter name="timestep"     >  0.5           </parameter>
+  <parameter name="use_drift"    >  no            </parameter>
+</estimator>
+)",
+    R"(
+<estimator type="dm1b" name="DensityMatrices">
+  <parameter name="basis"        >  dm_basis      </parameter>
+  <parameter name="evaluator"    >  loop          </parameter>
+  <parameter name="integrator"   >  uniform       </parameter>
+  <parameter name="samples"      >  128           </parameter>
+  <parameter name="scale"        >  1.1           </parameter>
+  <parameter name="timestep"     >  0.5           </parameter>
+  <parameter name="use_drift"    >  yes           </parameter>
+</estimator>
+)"
+    // clang-format: on
+};
+
+constexpr int invalid_obdm_input_bad_integrator = 0;
+constexpr int invalid_obdm_input_bad_scale      = 1;
+} // namespace testing
+} // namespace qmcplusplus
+
+#endif

src/Estimators/tests/ValidOneBodyDensityMatricesInput.h

@@ -0,0 +1,53 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//
+// File created by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//////////////////////////////////////////////////////////////////////////////////////
+
+#ifndef QMCPLUSPLUS_VALID_OBDM_INPUT_H
+#define QMCPLUSPLUS_VALID_OBDM_INPUT_H
+
+#include <array>
+
+namespace qmcplusplus
+{
+namespace testing
+{
+// clang-format: off
+constexpr std::array<const char*, 2> valid_one_body_density_matrices_input_sections{
+    R"(
+<estimator type="dm1b" name="DensityMatrices">
+  <parameter name="basis"        >  spo_u spo_uv  </parameter>
+  <parameter name="evaluator"    >  matrix        </parameter>
+  <parameter name="integrator"   >  density       </parameter>
+  <parameter name="samples"      >  64            </parameter>
+  <parameter name="timestep"     >  0.5           </parameter>
+  <parameter name="use_drift"    >  no            </parameter>
+</estimator>
+)",
+    R"(
+<estimator type="dm1b" name="DensityMatrices">
+  <parameter name="basis"        >  dm_basis      </parameter>
+  <parameter name="evaluator"    >  loop          </parameter>
+  <parameter name="integrator"   >  uniform       </parameter>
+  <parameter name="samples"      >  128           </parameter>
+  <parameter name="scale"        >  0.8           </parameter>
+  <parameter name="timestep"     >  0.5           </parameter>
+  <parameter name="use_drift"    >  yes           </parameter>
+</estimator>
+)"
+    // clang-format: on
+};
+
+constexpr int valid_obdm_input       = 0;
+constexpr int vlaid_obdm_input_scale = 1;
+
+} // namespace testing
+} // namespace qmcplusplus
+
+#endif

src/Estimators/tests/test_OneBodyDensityMatricesInput.cpp

@@ -0,0 +1,53 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//
+// File created by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
+//////////////////////////////////////////////////////////////////////////////////////
+
+
+#include "catch.hpp"
+
+#include "OneBodyDensityMatricesInput.h"
+#include "ValidOneBodyDensityMatricesInput.h"
+#include "InvalidOneBodyDensityMatricesInput.h"
+#include "EstimatorTesting.h"
+#include "ParticleSet.h"
+#include "OhmmsData/Libxml2Doc.h"
+#include "Message/UniformCommunicateError.h"
+
+#include <iostream>
+
+namespace qmcplusplus
+{
+TEST_CASE("OneBodyDensityMatricesInput::from_xml", "[estimators]")
+{
+  using POLT    = PtclOnLatticeTraits;
+  using Lattice = POLT::ParticleLayout_t;
+
+  for (auto input_xml : testing::valid_one_body_density_matrices_input_sections)
+  {
+    Libxml2Document doc;
+    bool okay = doc.parseFromString(input_xml);
+    REQUIRE(okay);
+    xmlNodePtr node = doc.getRoot();
+    OneBodyDensityMatricesInput obdmi(node);
+  }
+
+  for (auto input_xml : testing::invalid_one_body_density_matrices_input_sections)
+  {
+    Libxml2Document doc;
+    bool okay = doc.parseFromString(input_xml);
+    REQUIRE(okay);
+    xmlNodePtr node = doc.getRoot();
+    
+    CHECK_THROWS_AS(OneBodyDensityMatricesInput(node), UniformCommunicateError);
+  }
+
+}
+
+} // namespace qmcplusplus

src/Estimators/tests/test_SpinDensityInput.cpp

@@ -14,7 +14,7 @@
 
 #include "SpinDensityInput.h"
 #include "ValidSpinDensityInput.h"
-#include "SpinDensityTesting.h"
+#include "EstimatorTesting.h"
 #include "ParticleSet.h"
 #include "OhmmsData/Libxml2Doc.h"
 

src/Estimators/tests/test_SpinDensityNew.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2020 QMCPACK developers.
+// Copyright (c) 2021 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Lab
 //
@@ -18,7 +18,7 @@
 #include "RandomForTest.h"
 #include "ParticleSet.h"
 #include "TrialWaveFunction.h"
-#include "SpinDensityTesting.h"
+#include "EstimatorTesting.h"
 
 #include "OhmmsData/Libxml2Doc.h"