Merge pull request QMCPACK#4859 from PDoakORNL/consistent_precision_i…

…nputsection

Make InputSection full precision only.

src/Estimators/InputSection.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) 2022 QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
 // Peter W. Doak, [email protected], Oak Ridge National Laboratory
@@ -49,7 +49,6 @@ void InputSection::readAttributes(xmlNodePtr cur,
  setFromStreamCustom(element_name, qualified_name, stream);
  else
  setFromStream(qualified_name, stream);
-
  att = att->next;
  }
 }
@@ -65,6 +64,7 @@ void InputSection::handleDelegate(const std::string& ename, const xmlNodePtr ele
 
 void InputSection::readXML(xmlNodePtr cur)
 {
+ assert(cur != nullptr);
  // For historical reasons that actual "type" of the element/input section is expressed in a very inconsistent way.
  // It could be coded via the element name i.e. the tag, or at minimum a method, type, or name attribute.
  std::string section_ename{lowerCase(castXMLCharToChar(cur->name))};
@@ -200,7 +200,7 @@ void InputSection::setFromStream(const std::string& name, std::istringstream& sv
  else if (isMultiReal(name))
  {
  std::vector<Real> real_values;
- for (FullPrecReal value; svalue >> value;)
+ for (Real value; svalue >> value;)
  real_values.push_back(static_cast<Real>(value));
  assignValue(name, real_values);
  }
@@ -219,7 +219,7 @@ void InputSection::setFromStream(const std::string& name, std::istringstream& sv
  }
  else if (isReal(name))
  {
- FullPrecReal value;
+ Real value;
  svalue >> value;
  assignValue(name, Real(value));
  }
@@ -249,7 +249,7 @@ void InputSection::assignValue(const std::string& name, const T& value)
  else
  {
  if (has(name))
- std::any_cast<std::vector<T>>(values_[name]).push_back(value);
+ std::any_cast<std::vector<T>&>(values_[name]).push_back(value);
  else
  values_[name] = std::vector<T>{value};
  }
@@ -318,6 +318,11 @@ void InputSection::report(std::ostream& out) const
  out << "\n\n";
 }
 
+void InputSection::report() const
+{
+ report(app_log());
+}
+
 std::any InputSection::lookupAnyEnum(const std::string& enum_name,
  const std::string& enum_value,
  const std::unordered_map<std::string, std::any>& enum_map)

src/Estimators/InputSection.h

@@ -28,16 +28,22 @@
 namespace qmcplusplus
 {
 
+ /** Input section provides basic parsing and a uniform method of access to the raw parsed input.
+ * It is still expected to be a composed part of the actual input class for a simulation class.
+ * It does not operate at reduced precision, i.e. numerical input is always parsed and retrieved
+ * at full precision. Gettting values from input section is strongly typed so you will get errors
+ * if you try to get numeric types at reduced precision.
+ */
 class InputSection
 {
 public:
- using FullPrecReal = QMCTraits::FullPrecRealType;
- using Real = QMCTraits::RealType;
- using Position = QMCTraits::PosType;
+ using Real = QMCTraits::FullPrecRealType;
+ using Position = typename QMCTypes<Real,OHMMS_DIM>::PosType;
 
  InputSection() = default;
  InputSection(const InputSection& other) = default;
-
+ InputSection& operator=(const InputSection& other) = default;
+
 protected:
  // Internal data below comprise the input specification.
  // Most apply attributes to input variables.
@@ -233,11 +239,11 @@ class InputSection
  static std::any lookupAnyEnum(const std::string& enum_name,
  const std::string& enum_value,
  const std::unordered_map<std::string, std::any>& enum_map);
-
 protected:
  // Simple dump of contents. Useful for developing and as
  // debugging function useful when input sections local error reports
  // may be insufficient.
+ void report() const;
  void report(std::ostream& out) const;
 
 private:

src/Estimators/MagnetizationDensityInput.cpp

@@ -17,6 +17,10 @@
 #include "EstimatorInput.h"
 namespace qmcplusplus
 {
+template bool InputSection::setIfInInput<qmcplusplus::MagnetizationDensityInput::Integrator>(
+ qmcplusplus::MagnetizationDensityInput::Integrator& var,
+ const std::string& tag);
+
 MagnetizationDensityInput::MagnetizationDensityInput(xmlNodePtr cur)
 {
  input_section_.readXML(cur);

src/Estimators/MagnetizationDensityInput.h

@@ -35,10 +35,10 @@ class MagnetizationDensityInput
  lookup_input_enum_value{{"integrator-simpsons", Integrator::SIMPSONS},
  {"integrator-montecarlo", Integrator::MONTECARLO}};
  // clang-format on
- using Real = QMCTraits::RealType;
+ using Real = QMCTraits::FullPrecRealType;
  using POLT = PtclOnLatticeTraits;
  using Lattice = POLT::ParticleLayout;
- using PosType = QMCTraits::PosType;
+ using PosType = TinyVector<Real, OHMMS_DIM>;
  using Consumer = MagnetizationDensity;
  static constexpr int DIM = QMCTraits::DIM;
 
@@ -127,5 +127,10 @@ class MagnetizationDensityInput
  bool have_center_ = false;
  bool have_corner_ = false;
 };
+
+extern template bool InputSection::setIfInInput<qmcplusplus::MagnetizationDensityInput::Integrator>(
+ qmcplusplus::MagnetizationDensityInput::Integrator& var,
+ const std::string& tag);
+
 } // namespace qmcplusplus
 #endif /* QMCPLUSPLUS_MAGNETIZATION_DENSITY_INPUT_H */

src/Estimators/MomentumDistribution.cpp

@@ -43,7 +43,8 @@ MomentumDistribution::MomentumDistribution(MomentumDistributionInput&& mdi,
  for (int i = 0; i < OHMMS_DIM; i++)
  vec_length[i] = 2.0 * M_PI * std::sqrt(dot(Lattice.Gv[i], Lattice.Gv[i]));
  RealType kmax = input_.get_kmax();
- PosType kmaxs = {input_.get_kmax0(), input_.get_kmax1(), input_.get_kmax2()};
+ auto realCast = [](auto& real) { return static_cast<RealType>(real); };
+ PosType kmaxs = {realCast(input_.get_kmax0()), realCast(input_.get_kmax1()), realCast(input_.get_kmax2())};
  RealType sum_kmaxs = kmaxs[0] + kmaxs[1] + kmaxs[2];
  RealType sphere_kmax;
  bool sphere = input_.get_kmax() > 0.0 ? true : false;

src/Estimators/MomentumDistributionInput.h

@@ -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) 2021 QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
 //
@@ -24,7 +24,7 @@ class MomentumDistributionInput
 {
 public:
  using Consumer = MomentumDistribution;
- using Real = QMCTraits::RealType;
+ using Real = QMCTraits::FullPrecRealType;
 
  class MomentumDistributionInputSection : public InputSection
  {

src/Estimators/OneBodyDensityMatricesInput.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) 2021 QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Peter Doak, [email protected], Oak Ridge National Laboratory
 //
@@ -16,6 +16,9 @@
 namespace qmcplusplus
 {
 
+template bool InputSection::setIfInInput<qmcplusplus::OneBodyDensityMatricesInput::Integrator>(qmcplusplus::OneBodyDensityMatricesInput::Integrator& var, const std::string& tag);
+
+
 OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(xmlNodePtr cur)
 {
  // This results in checkParticularValidity being called on OneBodyDensityMatrixInputSection

src/Estimators/OneBodyDensityMatricesInput.h

@@ -94,8 +94,8 @@ class OneBodyDensityMatricesInput
  std::any assignAnyEnum(const std::string& name) const override;
  };
 
- using Position = QMCTraits::PosType;
- using Real = QMCTraits::RealType;
+ using Real = QMCTraits::FullPrecRealType;
+ using Position = TinyVector<Real, OHMMS_DIM>;
 
  /** default copy constructor
  * This is required due to OBDMI being part of a variant used as a vector element.
@@ -155,6 +155,10 @@ class OneBodyDensityMatricesInput
  friend class testing::OneBodyDensityMatricesTests;
 };
 
+extern template bool InputSection::setIfInInput<qmcplusplus::OneBodyDensityMatricesInput::Integrator>(
+ qmcplusplus::OneBodyDensityMatricesInput::Integrator& var,
+ const std::string& tag);
+
 } // namespace qmcplusplus
 
 #endif

src/Estimators/ReferencePointsInput.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) 2022 QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
 // Mark A. Berrill, [email protected], Oak Ridge National Laboratory
@@ -20,6 +20,8 @@
 
 namespace qmcplusplus
 {
+template bool InputSection::setIfInInput<ReferencePointsInput::Coord>(ReferencePointsInput::Coord& var,
+ const std::string& tag);
 
 ReferencePointsInput::ReferencePointsInput(xmlNodePtr cur)
 {

src/Estimators/ReferencePointsInput.h

@@ -79,12 +79,13 @@ class ReferencePointsInput
  * the same CoordType.
  */
  ReferencePointsInput() = default;
- 
+
  ReferencePointsInput(xmlNodePtr cur);
  ReferencePointsInput(const ReferencePointsInput& rpi) = default;
 
  Coord get_coord_form() const { return coord_form_; }
  const Points& get_points() const { return points_; }
+
 private:
  void readRefPointsXML(xmlNodePtr cur);
  // As far as I can tell if not specified in input this is what is happening in legacy.
@@ -94,11 +95,12 @@ class ReferencePointsInput
  static constexpr std::string_view error_tag{"ReferencePointsInput input: "};
 };
 
- /** factory function used by InputSection to make reference points Input
+/** factory function used by InputSection to make reference points Input
  * \param[out] value_label key value in delegating InputSection for storing the constructed Input from processed node.
  */
- std::any makeReferencePointsInput(xmlNodePtr, std::string& value_label);
+std::any makeReferencePointsInput(xmlNodePtr, std::string& value_label);
 
+extern template bool InputSection::setIfInInput<ReferencePointsInput::Coord>(ReferencePointsInput::Coord& var,
+ const std::string& tag);
 } // namespace qmcplusplus
-
 #endif

src/Estimators/tests/test_InputSection.cpp

@@ -25,7 +25,8 @@
 
 namespace qmcplusplus
 {
-using Real = QMCTraits::RealType;
+// Take note that all input is done at full precision.
+using Real = QMCTraits::FullPrecRealType;
 
 enum class TestEnum1
 {
@@ -51,11 +52,11 @@ class TestInputSection : public InputSection
  TestInputSection()
  {
  section_name = "Test";
- attributes = {"name", "samples", "kmax", "full","width::type"};
+ attributes = {"name", "samples", "kmax", "full", "width::type"};
  parameters = {"label", "count", "width", "rational", "testenum1",
  "testenum2", "sposets", "center", "density", "target"};
  required = {"count", "full"};
- strings = {"name", "label","width::type"};
+ strings = {"name", "label", "width::type"};
  multi_strings = {"sposets"};
  multi_reals = {"density"};
  multiple = {"target"};
@@ -227,28 +228,27 @@ TEST_CASE("InputSection::readXML", "[estimators]")
  // required attribute/parameter is missing
  // unrecognized attribute/parameter encountered
 
- std::unordered_map<std::string, const char*> invalid_inputs = {
- {"missing_attribute", R"(
+ std::unordered_map<std::string, const char*> invalid_inputs =
+ {{"missing_attribute", R"(
 <test>
  <parameter name="count"> 15 </parameter>
 </test>
 )"},
- {"missing_parameter", R"(
+  {"missing_parameter", R"(
 <test full="no"/>
 )"},
- {"foreign_attribute", R"(
+  {"foreign_attribute", R"(
 <test full="no" area="51">
  <parameter name="count"> 15 </parameter>
 </test>
 )"},
- {"foreign_parameter", R"(
+  {"foreign_parameter", R"(
 <test full="no">
  <parameter name="count"> 15 </parameter>
  <parameter name="area" > 51 </parameter>
 </test>
 )"},
- {"invalid_section_name", R"(<not_test><parameter name="nothing"></parameter></not_test>)"}
- };
+ {"invalid_section_name", R"(<not_test><parameter name="nothing"></parameter></not_test>)"}};
 
  for (auto& [label, xml] : invalid_inputs)
  {
@@ -430,9 +430,6 @@ class CustomTestInput : public InputSection
  {
  std::string cus_at;
  std::getline(svalue, cus_at);
- // if (ename != section_name)
- // values_[ename + " " + name] = cus_at;
- // else
  values_[name] = cus_at;
  }
  else
@@ -490,7 +487,6 @@ TEST_CASE("InputSection::custom", "[estimators]")
  CHECK(ws.numbers == exp_numbers);
 
  cti.report(std::cout);
-
  std::string custom_attribute = cti.get<std::string>("with_custom::custom_attribute");
  CHECK(custom_attribute == "This is a custom attribute.");
  custom_attribute = cti.get<std::string>("custom_attribute");
@@ -520,10 +516,10 @@ class AnotherInput
  public:
  AnotherInputSection()
  {
- section_name = "AnotherInput";
+ section_name  = "AnotherInput";
  section_name_alternates = {"ainput"};
- attributes = {"name", "optional"};
- strings = {"name", "optional"};
+ attributes  = {"name", "optional"};
+ strings  = {"name", "optional"};
  }
  };