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Merge pull request #4800 from PDoakORNL/reference_points
Class for handling reference points in EnergyDensityEstimator
2 parents 42c1712 + e48ea4d commit d27cab8

9 files changed

+917
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lines changed

‎src/Estimators/CMakeLists.txt

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@@ -33,7 +33,9 @@ set(QMCEST_SRC
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MagnetizationDensity.cpp
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MagnetizationDensityInput.cpp
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PerParticleHamiltonianLoggerInput.cpp
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PerParticleHamiltonianLogger.cpp)
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PerParticleHamiltonianLogger.cpp
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ReferencePointsInput.cpp
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NEReferencePoints.cpp)
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####################################
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# create libqmcestimators

‎src/Estimators/NEReferencePoints.cpp

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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2023 QMCPACK developers.
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//
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// File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
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// Mark A. Berrill, [email protected], Oak Ridge National Laboratory
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// Peter W. Doak. [email protected], Oak Ridge National Laboratory
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//
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// File refactored from: QMCHamiltonian/ReferencePoints.cpp
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//////////////////////////////////////////////////////////////////////////////////////
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#include "NEReferencePoints.h"
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#include "Utilities/string_utils.h"
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#include "OhmmsData/AttributeSet.h"
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#include "QMCHamiltonians/ObservableHelper.h"
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namespace qmcplusplus
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{
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NEReferencePoints::NEReferencePoints(const ReferencePointsInput& rp_input,
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const ParticleSet& pset,
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RefVector<ParticleSet>& ref_psets)
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: input_(rp_input)
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{
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processParticleSets(pset, ref_psets);
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for (int i = 0; i < OHMMS_DIM; i++)
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for (int d = 0; d < OHMMS_DIM; d++)
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axes(d, i) = pset.getLattice().a(i)[d];
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Axes crd;
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// no need to handle error here rp_input will have a valid value for coord_form
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switch (input_.get_coord_form())
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{
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case Coord::CELL:
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crd = axes;
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break;
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case Coord::CARTESIAN:
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for (int i = 0; i < OHMMS_DIM; i++)
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for (int d = 0; d < OHMMS_DIM; d++)
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if (d == i)
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crd(i, i) = 1.0;
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else
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crd(d, i) = 0.0;
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break;
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}
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for (const auto& [key, value] : input_.get_points())
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points_[key] = dot(crd, value);
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}
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void NEReferencePoints::processParticleSets(const ParticleSet& P, RefVector<ParticleSet>& Psets)
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{
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//get axes and origin information from the ParticleSet
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points_["zero"] = 0 * P.getLattice().a(0);
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points_["a1"] = P.getLattice().a(0);
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points_["a2"] = P.getLattice().a(1);
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points_["a3"] = P.getLattice().a(2);
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//points_["center"]= .5*(P.getLattice().a(0)+P.getLattice().a(1)+P.Lattice.a(2))
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//set points_ on face centers
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points_["f1p"] = points_["zero"] + .5 * points_["a1"];
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points_["f1m"] = points_["zero"] - .5 * points_["a1"];
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points_["f2p"] = points_["zero"] + .5 * points_["a2"];
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points_["f2m"] = points_["zero"] - .5 * points_["a2"];
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points_["f3p"] = points_["zero"] + .5 * points_["a3"];
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points_["f3m"] = points_["zero"] - .5 * points_["a3"];
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//set points_ on cell corners
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points_["cmmm"] = points_["zero"] + .5 * (-1 * points_["a1"] - points_["a2"] - points_["a3"]);
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points_["cpmm"] = points_["zero"] + .5 * (points_["a1"] - points_["a2"] - points_["a3"]);
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points_["cmpm"] = points_["zero"] + .5 * (-1 * points_["a1"] + points_["a2"] - points_["a3"]);
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points_["cmmp"] = points_["zero"] + .5 * (-1 * points_["a1"] - points_["a2"] + points_["a3"]);
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points_["cmpp"] = points_["zero"] + .5 * (-1 * points_["a1"] + points_["a2"] + points_["a3"]);
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points_["cpmp"] = points_["zero"] + .5 * (points_["a1"] - points_["a2"] + points_["a3"]);
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points_["cppm"] = points_["zero"] + .5 * (points_["a1"] + points_["a2"] - points_["a3"]);
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points_["cppp"] = points_["zero"] + .5 * (points_["a1"] + points_["a2"] + points_["a3"]);
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//get points from requested particle sets
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int cshift = 1;
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for (ParticleSet& pset : Psets)
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{
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for (int p = 0; p < pset.getTotalNum(); p++)
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{
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std::stringstream ss;
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ss << p + cshift;
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points_[pset.getName() + ss.str()] = pset.R[p];
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}
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}
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}
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void NEReferencePoints::write_description(std::ostream& os, const std::string& indent) const
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{
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os << indent + "reference_points" << std::endl;
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std::map<std::string, Point>::const_iterator it, end = points_.end();
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for (it = points_.begin(); it != end; ++it)
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{
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os << indent + " " << it->first << ": " << it->second << std::endl;
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}
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os << indent + "end reference_points" << std::endl;
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return;
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}
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void NEReferencePoints::write(hdf_archive& file) const
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{
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file.push(std::string_view("reference_points"));
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for (auto it = points_.cbegin(); it != points_.cend(); ++it)
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file.write(const_cast<Point&>(it->second), it->first);
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file.pop();
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}
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std::ostream& operator<<(std::ostream& out, const NEReferencePoints& rhs)
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{
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rhs.write_description(out, "");
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return out;
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}
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} // namespace qmcplusplus

‎src/Estimators/NEReferencePoints.h

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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2023 QMCPACK developers.
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//
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// File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
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// Mark A. Berrill, [email protected], Oak Ridge National Laboratory
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// Peter W. Doak. [email protected], Oak Ridge National Laboratory
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//
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// File refactored from: QMCHamiltonian/ReferencePoints.h
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//////////////////////////////////////////////////////////////////////////////////////
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#ifndef QMCPLUSPLUS_NEREFERENCE_POINTS_H
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#define QMCPLUSPLUS_NEREFERENCE_POINTS_H
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/** @file
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* \todo When QMCHamiltonian/ReferencePoints is removed rename this class to ReferencePoints
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*/
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#include <Configuration.h>
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#include "OhmmsData/OhmmsElementBase.h"
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#include "Particle/ParticleSet.h"
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#include "QMCHamiltonians/ObservableHelper.h"
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#include "OhmmsPETE/Tensor.h"
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#include "ReferencePointsInput.h"
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namespace qmcplusplus
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{
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/** This class creates, contains, and writes both user and machine readable referencepoints.
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* they are derived from the lattice of the pset passed and the particle positions in the ref_psets
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* an arbitrary number of additional points can be defined in the input that ReferencePointsInput
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* presents as native input.
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* It is a dependency of Estimators/NESpaceGrid and Estimatorss/EnergyDensityEstimator
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*/
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class NEReferencePoints
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{
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public:
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using Real = QMCTraits::RealType;
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using Axes = Tensor<Real, OHMMS_DIM>;
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using Point = TinyVector<Real, OHMMS_DIM>;
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using Points = std::map<std::string, Point>;
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using Coord = typename ReferencePointsInput::Coord;
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/** Usual constructor
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* \param[in] rp_input Input object for reference points which can contain and arbitrary set of points beyond
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* those take from the pset, and ref_psets
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* \param[in] pset pset that supplies the lattice information for reference points
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* \param[in] ref_psets pset reference vector the particle points in this/these psets are reference points
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*/
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NEReferencePoints(const ReferencePointsInput& rp_input, const ParticleSet& pset, RefVector<ParticleSet>& ref_psets);
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NEReferencePoints(const NEReferencePoints& nerp) = default;
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/** writes a human readable representation of the reference points.
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* \param[inout] os ostream to write description to
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* \param[in] indent spaces or other text to preface each line of output with. needed to preserve
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* legacy output format.
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*/
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void write_description(std::ostream& os, const std::string& indent) const;
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/** machine readable output
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* \param[inout] file hdf5 file to write to. Respects current state of file.
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*/
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void write(hdf_archive& file) const;
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/** return const ref to map of reference points.
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* labeling scheme unchanged from legacy
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*/
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const Points& get_points() const { return points_; }
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protected:
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Points points_;
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private:
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void processParticleSets(const ParticleSet& P, RefVector<ParticleSet>& Pref);
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Axes axes;
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ReferencePointsInput input_;
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};
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std::ostream& operator<<(std::ostream& out, const NEReferencePoints& rhs);
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}
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#endif

‎src/Estimators/ReferencePointsInput.cpp

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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2022 QMCPACK developers.
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//
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// File developed by: Jaron T. Krogel, [email protected], Oak Ridge National Laboratory
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// Mark A. Berrill, [email protected], Oak Ridge National Laboratory
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// Peter W. Doak, [email protected], Oak Ridge National Laboratory
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//
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// Some code refactored from: QMCHamiltonians/ReferencePoints.cpp
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//////////////////////////////////////////////////////////////////////////////////////
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#include "ReferencePointsInput.h"
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#include <sstream>
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#include "EstimatorInput.h"
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#include "ModernStringUtils.hpp"
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namespace qmcplusplus
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{
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ReferencePointsInput::ReferencePointsInput(xmlNodePtr cur)
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{
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input_section_.readXML(cur);
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auto setIfInInput = LAMBDA_setIfInInput;
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setIfInInput(coord_form_, "coord");
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readRefPointsXML(cur);
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}
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// ReferencePointsInput::ReferencePointsInput(const Points& points, const CoordForm coord_form)
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// : points_(points), coord_form_(coord_form)
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// {}
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void ReferencePointsInput::readRefPointsXML(xmlNodePtr cur)
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{
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using modernstrutil::split;
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using modernstrutil::strip;
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// read refpoints values they are some sequence of value nodes
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std::string node_str{XMLNodeString{cur}};
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std::vector<std::string_view> lines = split(strip(node_str), "\n");
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for (int i = 0; i < lines.size(); i++)
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{
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auto stripped_line = strip(lines[i]);
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std::vector<std::string_view> tokens = split(stripped_line, " ");
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if (tokens.size() != OHMMS_DIM + 1)
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{
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std::ostringstream error;
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error << error_tag << "reference point has 4 entries, given " << tokens.size() << ": " << lines[i];
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throw UniformCommunicateError(error.str());
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}
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else
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{
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Point rp;
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for (int d = 0; d < OHMMS_DIM; d++)
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{
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try
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{
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rp[d] = std::stod(std::string(tokens[d + 1].begin(), tokens[d + 1].size()));
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}
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catch (const std::invalid_argument& ia)
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{
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throw UniformCommunicateError(ia.what());
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}
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}
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// This must be done in constructor of ReferencePoints
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// rp = dot(crd, rp);
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points_[std::string(tokens[0].begin(), tokens[0].size())] = rp;
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}
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}
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}
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std::any ReferencePointsInput::ReferencePointsInputSection::assignAnyEnum(const std::string& name) const
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{
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return lookupAnyEnum(name, get<std::string>(name), lookup_input_enum_value);
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}
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std::any makeReferencePointsInput(xmlNodePtr cur, std::string& value_label)
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{
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ReferencePointsInput rpi{cur};
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value_label = "referencepoints";
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return rpi;
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}
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} // namespace qmcplusplus

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